From a087650f0d8e259b010d6c4439d1ea919e3fd3d3 Mon Sep 17 00:00:00 2001 From: Aleksandr Paramonov Date: Tue, 27 Aug 2024 00:42:53 +0400 Subject: [PATCH 1/3] 2176: add ACS style reaction layout --- api/c/indigo-renderer/src/indigo_render2d.cpp | 19 +- .../src/indigo_renderer_internal.h | 2 +- api/c/indigo/src/indigo_internal.h | 4 +- api/c/indigo/src/indigo_layout.cpp | 6 +- api/c/indigo/src/indigo_options.cpp | 97 + api/c/indigo/src/option_manager.h | 8 + api/c/tests/unit/tests/layout.cpp | 84 + api/tests/integration/ref/arom/basic.py.out | 42 +- .../integration/ref/basic/allenes.py.out | 458 +- .../ref/basic/attachment_points.py.out | 40 +- .../ref/formats/rxn_no_layout.py.out | 196 +- .../integration/ref/formats/smiles.py.out | 6 +- .../rendering/sgroups_instrumentation.py.out | 96 +- .../integration/ref/standardize/basic.py.out | 80 +- .../fingerprints_morgan-fingerprints.py.out | 14026 ++++++++-------- .../integration/ref/todo/load_utf8.py.out | 22 +- .../integration/ref/todo/stereo_basic.py.out | 6 +- .../tests/basic/ref/crazystereo.ket | 104 +- .../tests/formats/ref/acgt_1412.ket | 14 +- .../tests/formats/ref/all_aminoacids.ket | 42 +- .../tests/formats/ref/aminoacids_variants.ket | 6 +- .../tests/formats/ref/break_peptide.ket | 1030 +- .../integration/tests/formats/ref/comment.ket | 416 +- .../tests/formats/ref/conjugate.ket | 42 +- .../tests/formats/ref/dna_acgtu.ket | 34 +- .../integration/tests/formats/ref/dna_mod.ket | 50 +- .../tests/formats/ref/dna_variants.ket | 10 +- .../tests/formats/ref/helm_annotations.ket | 34 +- .../tests/formats/ref/helm_chem_peptide.ket | 50 +- .../tests/formats/ref/helm_chem_rna.ket | 8 +- .../tests/formats/ref/helm_mixed_base.ket | 26 +- .../tests/formats/ref/helm_mixed_custom.ket | 18 +- .../tests/formats/ref/helm_multi_char_rna.ket | 34 +- .../tests/formats/ref/helm_peptide.ket | 4 +- .../formats/ref/helm_rna_without_base.ket | 2 +- .../tests/formats/ref/helm_simple_rna.ket | 34 +- .../tests/formats/ref/idt_32moera.ket | 2 +- .../tests/formats/ref/idt_52moera.ket | 4 +- .../tests/formats/ref/idt_52moera_32moera.ket | 10 +- .../tests/formats/ref/idt_52moera_i2moera.ket | 12 +- .../tests/formats/ref/idt_52moera_sp.ket | 4 +- .../formats/ref/idt_52moera_sp_32moera.ket | 10 +- .../formats/ref/idt_52moera_sp_i2moera_sp.ket | 12 +- .../formats/ref/idt_52moera_with_3phos.ket | 6 +- .../tests/formats/ref/idt_bases.ket | 42 +- .../tests/formats/ref/idt_i2moera.ket | 4 +- .../tests/formats/ref/idt_i2moera_32moera.ket | 10 +- .../tests/formats/ref/idt_i2moera_sp.ket | 4 +- .../formats/ref/idt_i2moera_sp_32moera.ket | 10 +- .../tests/formats/ref/idt_i2moera_t.ket | 10 +- .../tests/formats/ref/idt_many_molecules.ket | 134 +- .../tests/formats/ref/idt_mixed.ket | 24 +- .../tests/formats/ref/idt_mixed_custom.ket | 18 +- .../tests/formats/ref/idt_mixed_std.ket | 26 +- .../tests/formats/ref/idt_mod_phosphates.ket | 10 +- .../tests/formats/ref/idt_modifications.ket | 18 +- .../tests/formats/ref/idt_prefix_suffix.ket | 50 +- .../formats/ref/idt_single_nucleoside.ket | 2 +- .../tests/formats/ref/idt_std_phosphates.ket | 24 +- .../tests/formats/ref/idt_t_i2moera.ket | 12 +- .../tests/formats/ref/idt_unresolved.ket | 2 +- .../tests/formats/ref/idt_unresolved_many.ket | 64 +- .../tests/formats/ref/idt_unsplit.ket | 2 +- .../tests/formats/ref/multiseq.ket | 1386 +- .../tests/formats/ref/removed_phosphate.ket | 10 +- .../tests/formats/ref/rna_acgtu.ket | 34 +- .../integration/tests/formats/ref/rna_mod.ket | 40 +- .../tests/formats/ref/rna_variants.ket | 10 +- .../integration/tests/formats/ref/spaces.ket | 60 +- .../tests/formats/ref/test_1881.ket | 6 +- .../tests/formats/ref/test_dna.ket | 1010 +- .../tests/formats/ref/test_peptide.ket | 998 +- .../tests/formats/ref/test_rna.ket | 1010 +- .../tests/layout/ref/932-agents.ket | 130 +- core/indigo-core/common/math/algebra.h | 2 +- core/indigo-core/layout/metalayout.h | 124 +- core/indigo-core/layout/molecule_layout.h | 1 - core/indigo-core/layout/reaction_layout.h | 21 +- core/indigo-core/layout/src/metalayout.cpp | 16 +- .../layout/src/molecule_layout.cpp | 6 +- .../layout/src/reaction_layout.cpp | 66 +- .../layout/src/sequence_layout.cpp | 2 +- .../molecule/src/molfile_loader.cpp | 4 +- .../molecule/src/sequence_loader.cpp | 24 +- core/render2d/render_common.h | 4 + data/molecules/basic/after_layout.ket | 342 + data/molecules/basic/before_layout.ket | 360 + data/molecules/basic/idt_mixed_std.ket | 26 +- 88 files changed, 12186 insertions(+), 11182 deletions(-) create mode 100644 api/c/tests/unit/tests/layout.cpp create mode 100644 data/molecules/basic/after_layout.ket create mode 100644 data/molecules/basic/before_layout.ket diff --git a/api/c/indigo-renderer/src/indigo_render2d.cpp b/api/c/indigo-renderer/src/indigo_render2d.cpp index a684e285b5..cc79fecca4 100644 --- a/api/c/indigo-renderer/src/indigo_render2d.cpp +++ b/api/c/indigo-renderer/src/indigo_render2d.cpp @@ -74,14 +74,6 @@ IndigoRenderer::~IndigoRenderer() { } -#define SET_POSITIVE_FLOAT_OPTION(option, error) \ - [](float value) { \ - if (value <= 0.0f) \ - throw IndigoError(error); \ - option = value; \ - }, \ - [](float& value) { value = option; } - #define CHECK_AND_SETTER_GETTER_COLOR_OPTION(option) \ [](float r, float g, float b) { \ CHECKRGB(r, g, b); \ @@ -689,9 +681,17 @@ void IndigoRenderer::setOptionsHandlers() if (!options_set) { auto mgr = sf::xlock_safe_ptr(indigoGetOptionManager(indigo_id)); + options_set = true; #define rp indigoRendererGetInstance().renderParams #define cdxmlContext getCdxmlContext() +#define indigo indigoGetInstance() + + rp.cnvOpt.bondLength = indigo.layout_options.bondLength; + rp.cnvOpt.bondLengthUnit = indigo.layout_options.bondLengthUnit; + rp.rOpt.reactionComponentMarginSize = indigo.layout_options.reactionComponentMarginSize; + rp.rOpt.reactionComponentMarginSizeUnit = indigo.layout_options.reactionComponentMarginSizeUnit; + rp.rOpt.ppi = indigo.layout_options.ppi; mgr->setOptionHandlerInt("render-comment-offset", SETTER_GETTER_INT_OPTION(rp.cnvOpt.commentOffset)); mgr->setOptionHandlerInt("render-image-width", SETTER_GETTER_INT_OPTION(rp.cnvOpt.width)); @@ -720,7 +720,6 @@ void IndigoRenderer::setOptionsHandlers() mgr->setOptionHandlerBool("render-highlighted-labels-visible", SETTER_GETTER_BOOL_OPTION(rp.rOpt.highlightedLabelsVisible)); mgr->setOptionHandlerBool("render-bold-bond-detection", SETTER_GETTER_BOOL_OPTION(rp.rOpt.boldBondDetection)); - mgr->setOptionHandlerFloat("render-bond-length", SETTER_GETTER_FLOAT_OPTION(rp.cnvOpt.bondLength)); mgr->setOptionHandlerFloat("render-relative-thickness", SET_POSITIVE_FLOAT_OPTION(rp.relativeThickness, "relative thickness must be positive")); mgr->setOptionHandlerFloat("render-bond-line-width", SET_POSITIVE_FLOAT_OPTION(rp.bondLineWidthFactor, "bond line width factor must be positive")); mgr->setOptionHandlerFloat("render-comment-font-size", SETTER_GETTER_FLOAT_OPTION(rp.rOpt.commentFontFactor)); @@ -757,7 +756,5 @@ void IndigoRenderer::setOptionsHandlers() mgr->setOptionHandlerString("render-cdxml-title-face", SETTER_GETTER_STR_OPTION(cdxmlContext.titleFace)); mgr->setOptionHandlerVoid("reset-render-options", indigoRenderResetOptions); - - options_set = true; } } diff --git a/api/c/indigo-renderer/src/indigo_renderer_internal.h b/api/c/indigo-renderer/src/indigo_renderer_internal.h index 393ee87832..1d7cbde02d 100644 --- a/api/c/indigo-renderer/src/indigo_renderer_internal.h +++ b/api/c/indigo-renderer/src/indigo_renderer_internal.h @@ -36,7 +36,7 @@ class IndigoRenderer : public IndigoPluginContext private: void setOptionsHandlers(); - bool options_set = false; + std::atomic options_set = false; }; class IndigoHDCOutput : public IndigoObject diff --git a/api/c/indigo/src/indigo_internal.h b/api/c/indigo/src/indigo_internal.h index 4fc84bd59b..851fdfb7fc 100644 --- a/api/c/indigo/src/indigo_internal.h +++ b/api/c/indigo/src/indigo_internal.h @@ -335,7 +335,7 @@ class DLLEXPORT Indigo bool embedding_edges_uniqueness, find_unique_embeddings; int max_embeddings; - int layout_max_iterations; // default is zero -- no limit + int layout_max_iterations = 0; // default is zero -- no limit bool smart_layout = false; float layout_horintervalfactor = ReactionLayout::DEFAULT_HOR_INTERVAL_FACTOR; bool layout_preserve_existing = false; @@ -366,6 +366,8 @@ class DLLEXPORT Indigo bool scsr_ignore_chem_templates; + indigo::LayoutOptions layout_options; + static const Array& getErrorMessage(); static void clearErrorMessage(); static void setErrorMessage(const char* message); diff --git a/api/c/indigo/src/indigo_layout.cpp b/api/c/indigo/src/indigo_layout.cpp index c662aade0b..7b44d8f93d 100644 --- a/api/c/indigo/src/indigo_layout.cpp +++ b/api/c/indigo/src/indigo_layout.cpp @@ -58,7 +58,7 @@ CEXPORT int indigoLayout(int object) } ml.max_iterations = self.layout_max_iterations; - ml.bond_length = MoleculeLayout::DEFAULT_BOND_LENGTH; + ml.bond_length = LayoutOptions::DEFAULT_BOND_LENGTH; ml.layout_orientation = (layout_orientation_value)self.layout_orientation; if (self.layout_preserve_existing || mol->hasAtropoStereoBonds()) ml.respect_existing_layout = true; @@ -104,11 +104,9 @@ CEXPORT int indigoLayout(int object) bool no_layout = rxn.intermediateCount() || rxn.specialConditionsCount() || rxn.meta().getNonChemicalMetaCount(); if (!no_layout) { - ReactionLayout rl(rxn, self.smart_layout); + ReactionLayout rl(rxn, self.smart_layout, self.layout_options); rl.max_iterations = self.layout_max_iterations; rl.layout_orientation = (layout_orientation_value)self.layout_orientation; - rl.bond_length = MoleculeLayout::DEFAULT_BOND_LENGTH; - rl.horizontal_interval_factor = self.layout_horintervalfactor; if (self.layout_preserve_existing) rl.preserve_molecule_layout = true; rl.make(); diff --git a/api/c/indigo/src/indigo_options.cpp b/api/c/indigo/src/indigo_options.cpp index e48af77123..01a9b5deb9 100644 --- a/api/c/indigo/src/indigo_options.cpp +++ b/api/c/indigo/src/indigo_options.cpp @@ -261,6 +261,94 @@ void indigoProductEnumeratorGetOneTubeMode(Array& value) value.readString("grid", true); } +bool isEqual(const char* l, const char* r) +{ + return strcmp(l, r) != 0; +} + +IndigoOptionManager::optf_string_t indigoSetUnitsOfMeasure(UnitsOfMeasure::TYPE& result) +{ + static auto func = [&result](const char* mode) { + if (isEqual(mode, "pt")) + { + result = UnitsOfMeasure::TYPE::PT; + } + else if (isEqual(mode, "px")) + { + result = UnitsOfMeasure::TYPE::PX; + } + else if (isEqual(mode, "inches")) + { + result = UnitsOfMeasure::TYPE::INCHES; + } + else if (isEqual(mode, "cm")) + { + result = UnitsOfMeasure::TYPE::CM; + } + else + { + throw IndigoError("Invalid label mode, should be 'none', 'hetero', 'terminal-hetero' or 'all'"); + } + }; + + return [](const char* mode) -> void { return func(mode); }; +} + +IndigoOptionManager::get_optf_string_t indigoGetUnitsOfMeasure(const UnitsOfMeasure::TYPE input) +{ + static auto func = [input](Array& result) { + switch (input) + { + case UnitsOfMeasure::TYPE::PT: + result.readString("pt", true); + break; + case UnitsOfMeasure::TYPE::PX: + result.readString("px", true); + break; + case UnitsOfMeasure::TYPE::INCHES: + result.readString("inches", true); + break; + case UnitsOfMeasure::TYPE::CM: + result.readString("cm", true); + break; + } + }; + + return [](Array& res) -> void { return func(res); }; +} + +void indigoRenderSetImageResolution(const char* mode) +{ + Indigo& self = indigoGetInstance(); + auto& result = self.layout_options.ppi; + std::string mode_string(mode); + if (isEqual(mode, "high")) + { + result = 600.0; + } + else if (isEqual(mode, "low")) + { + result = 72.0; + } + else + { + throw IndigoError("Invalid label mode, should be 'none', 'hetero', 'terminal-hetero' or 'all'"); + } +} + +void indigoRenderGetImageResolution(Array& result) +{ + const Indigo& self = indigoGetInstance(); + if (self.layout_options.ppi == 600.0) + { + result.readString("high", true); + } + else if (self.layout_options.ppi == 72.0) + { + result.readString("low", true); + } +} + void IndigoOptionHandlerSetter::setBasicOptionHandlers(const qword id) { auto mgr = sf::xlock_safe_ptr(indigoGetOptionManager(id)); @@ -384,4 +472,13 @@ void IndigoOptionHandlerSetter::setBasicOptionHandlers(const qword id) mgr->setOptionHandlerInt("rpe-max-products-count", SETTER_GETTER_INT_OPTION(indigo.rpe_params.max_product_count)); mgr->setOptionHandlerBool("rpe-layout", SETTER_GETTER_BOOL_OPTION(indigo.rpe_params.is_layout)); mgr->setOptionHandlerBool("transform-layout", SETTER_GETTER_BOOL_OPTION(indigo.rpe_params.transform_is_layout)); + + mgr->setOptionHandlerFloat("render-bond-length", SETTER_GETTER_FLOAT_OPTION(indigo.layout_options.bondLength)); + mgr->setOptionHandlerString("render-bond-length-units", indigoSetUnitsOfMeasure(indigo.layout_options.bondLengthUnit), + indigoGetUnitsOfMeasure(indigo.layout_options.bondLengthUnit)); + mgr->setOptionHandlerFloat("render-reaction-component-margin-size", + SET_POSITIVE_FLOAT_OPTION(indigo.layout_options.reactionComponentMarginSize, "reaction component margin size must be positive")); + mgr->setOptionHandlerString("render-reaction-component-margin-units", indigoSetUnitsOfMeasure(indigo.layout_options.reactionComponentMarginSizeUnit), + indigoGetUnitsOfMeasure(indigo.layout_options.reactionComponentMarginSizeUnit)); + mgr->setOptionHandlerString("render-image-resolution", indigoRenderSetImageResolution, indigoRenderGetImageResolution); } \ No newline at end of file diff --git a/api/c/indigo/src/option_manager.h b/api/c/indigo/src/option_manager.h index 5fb58eaca4..e89b4e9257 100644 --- a/api/c/indigo/src/option_manager.h +++ b/api/c/indigo/src/option_manager.h @@ -89,6 +89,14 @@ using namespace indigo; value.push(0); \ } +#define SET_POSITIVE_FLOAT_OPTION(option, error) \ + [](float value) { \ + if (value <= 0.0f) \ + throw IndigoError(error); \ + option = value; \ + }, \ + [](float& value) { value = option; } + class DLLEXPORT IndigoOptionManager { public: diff --git a/api/c/tests/unit/tests/layout.cpp b/api/c/tests/unit/tests/layout.cpp new file mode 100644 index 0000000000..bb5f7bd9c9 --- /dev/null +++ b/api/c/tests/unit/tests/layout.cpp @@ -0,0 +1,84 @@ +/**************************************************************************** + * Copyright (C) from 2009 to Present EPAM Systems. + * + * This file is part of Indigo toolkit. + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + ***************************************************************************/ + +#include + +#include + +#include + +#include +#include +#include +#include + +#include "common.h" + +using namespace indigo; + +class IndigoApiLayoutTest : public IndigoApiTest +{ +protected: + void SetUp() final + { + IndigoApiTest::SetUp(); + indigoRendererInit(session); + } + + void TearDown() final + { + indigoRendererDispose(session); + IndigoApiTest::TearDown(); + } +}; + +TEST_F(IndigoApiLayoutTest, one_reactant_one_product) +{ + indigoSetErrorHandler(errorHandler, nullptr); + + indigoSetOption("render-coloring", "true"); + indigoSetOption("render-stereo-style", "none"); + indigoSetOptionXY("render-image-size", 400, 400); + indigoSetOption("render-output-format", "png"); + + indigoSetOptionBool("json-saving-pretty", true); + try + { + auto rc = indigoLoadReactionFromFile(dataPath("molecules/basic/before_layout.ket").c_str()); + + indigoLayout(rc); + + const char* res = indigoJson(rc); + // printf("res=%s", res); + std::ifstream is(dataPath("molecules/basic/after_layout.ket"), std::ios::binary | std::ios::ate); + auto size = is.tellg(); + std::string str(size, '\0'); // construct string to stream size + is.seekg(0); + is.read(&str[0], size); + str.erase(std::remove(str.begin(), str.end(), '\r'), str.end()); + + ASSERT_STREQ(res, str.c_str()); + // indigoSaveJsonToFile(rc, "res_after_layout.ket"); + + indigoFree(rc); + } + catch (Exception& e) + { + ASSERT_STREQ("", e.message()); + } +} diff --git a/api/tests/integration/ref/arom/basic.py.out b/api/tests/integration/ref/arom/basic.py.out index 1c91997d0b..de283884e7 100644 --- a/api/tests/integration/ref/arom/basic.py.out +++ b/api/tests/integration/ref/arom/basic.py.out @@ -402,14 +402,14 @@ NC1=NC=NC2NC=NC=21 -INDIGO-01000000002D 8 8 0 0 0 0 0 0 0 0999 V2000 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 @@ -424,14 +424,14 @@ M END -INDIGO-01000000002D 8 8 0 0 0 0 0 0 0 0999 V2000 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 @@ -446,14 +446,14 @@ M END -INDIGO-01000000002D 8 8 0 0 0 0 0 0 0 0999 V2000 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 diff --git a/api/tests/integration/ref/basic/allenes.py.out b/api/tests/integration/ref/basic/allenes.py.out index d5f43ecc02..eeebcc4641 100644 --- a/api/tests/integration/ref/basic/allenes.py.out +++ b/api/tests/integration/ref/basic/allenes.py.out @@ -7,13 +7,13 @@ Molecules set: molecules/allenes/allenes.smi -INDIGO-01000000002D 7 6 0 0 0 0 0 0 0 0999 V2000 - -0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 1.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 6 0 0 0 2 4 2 0 0 0 0 @@ -41,13 +41,13 @@ M END -INDIGO-01000000002D 7 6 0 0 0 0 0 0 0 0999 V2000 - -0.8000 -1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 -1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 1.3856 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 0.8660 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 6 0 0 0 2 4 2 0 0 0 0 @@ -75,19 +75,19 @@ M END -INDIGO-01000000002D 13 12 0 0 1 0 0 0 0 0999 V2000 - -5.5426 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5426 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9282 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1569 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3856 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1569 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 -1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 @@ -128,11 +128,11 @@ Molecules set: ../../../../../data/molecules/allenes/all-allenes.sdf -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 6 0 0 0 3 5 1 6 0 0 0 @@ -156,11 +156,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 1 0 0 0 3 5 1 1 0 0 0 @@ -184,11 +184,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 @@ -212,11 +212,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 6 0 0 0 3 5 1 6 0 0 0 @@ -240,11 +240,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 1 0 0 0 3 5 1 1 0 0 0 @@ -268,11 +268,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 @@ -296,11 +296,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 @@ -324,11 +324,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 @@ -352,11 +352,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 @@ -380,11 +380,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 1 0 0 0 3 5 1 1 0 0 0 @@ -410,11 +410,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 6 0 0 0 3 5 1 6 0 0 0 @@ -440,11 +440,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 6 0 0 0 1 2 2 0 0 0 0 @@ -470,11 +470,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -498,12 +498,12 @@ M END -INDIGO-01000000002D 6 5 0 0 0 0 0 0 0 0999 V2000 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -529,12 +529,12 @@ M END -INDIGO-01000000002D 6 5 0 0 0 0 0 0 0 0999 V2000 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -560,12 +560,12 @@ M END -INDIGO-01000000002D 6 5 0 0 0 0 0 0 0 0999 V2000 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -591,12 +591,12 @@ M END -INDIGO-01000000002D 6 5 0 0 0 0 0 0 0 0999 V2000 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -622,12 +622,12 @@ M END -INDIGO-01000000002D 6 5 0 0 0 0 0 0 0 0999 V2000 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -653,12 +653,12 @@ M END -INDIGO-01000000002D 6 5 0 0 0 0 0 0 0 0999 V2000 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -686,12 +686,12 @@ M END -INDIGO-01000000002D 6 5 0 0 0 0 0 0 0 0999 V2000 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -717,12 +717,12 @@ M END -INDIGO-01000000002D 6 5 0 0 0 0 0 0 0 0999 V2000 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -757,12 +757,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -791,12 +791,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -825,12 +825,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -861,12 +861,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -895,12 +895,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -933,12 +933,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -967,12 +967,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -1001,12 +1001,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -1034,12 +1034,12 @@ M END -INDIGO-01000000002D 6 5 0 0 0 0 0 0 0 0999 V2000 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 1 0 0 0 @@ -1066,12 +1066,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 1 0 0 0 @@ -1100,12 +1100,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 6 0 0 0 @@ -1134,12 +1134,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 1 0 0 0 @@ -1174,11 +1174,11 @@ M END 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 1 0 0 0 1 2 2 0 0 0 0 @@ -1205,12 +1205,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -1239,12 +1239,12 @@ M END 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 @@ -1273,20 +1273,20 @@ Molecules set: molecules/allenes/two-allenes.mol -INDIGO-01000000002D 14 12 0 0 0 0 0 0 0 0999 V2000 - 4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 2.7713 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8000 2.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0000 2.7713 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8000 2.7713 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0000 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 @@ -1328,13 +1328,13 @@ Molecules set: molecules/allenes/allenes-angle.mol -INDIGO-01000000002D 7 6 0 0 0 0 0 0 0 0999 V2000 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 @@ -1363,13 +1363,13 @@ Molecules set: molecules/allenes/no-coord.mol -INDIGO-01000000002D 7 6 0 0 0 0 0 0 0 0999 V2000 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1569 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1569 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 2 0 0 0 0 diff --git a/api/tests/integration/ref/basic/attachment_points.py.out b/api/tests/integration/ref/basic/attachment_points.py.out index 9d2fce8300..46ef6d09e2 100644 --- a/api/tests/integration/ref/basic/attachment_points.py.out +++ b/api/tests/integration/ref/basic/attachment_points.py.out @@ -18,14 +18,14 @@ IC1CCCCC1I -INDIGO-01000000002D 8 8 0 0 0 0 0 0 0 0999 V2000 - 4.4341 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6510 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8682 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8682 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6510 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4341 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0484 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0484 -3.3600 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8661 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8661 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -53,7 +53,7 @@ OI 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END @@ -71,7 +71,7 @@ FI 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END @@ -89,7 +89,7 @@ CI 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END @@ -112,8 +112,8 @@ IOI 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END @@ -132,7 +132,7 @@ CI 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END @@ -155,8 +155,8 @@ IOI 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END @@ -175,7 +175,7 @@ OI 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END @@ -195,8 +195,8 @@ ICI 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 0.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END @@ -215,7 +215,7 @@ CI 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END diff --git a/api/tests/integration/ref/formats/rxn_no_layout.py.out b/api/tests/integration/ref/formats/rxn_no_layout.py.out index cd598ab3ad..bf23ac1e90 100644 --- a/api/tests/integration/ref/formats/rxn_no_layout.py.out +++ b/api/tests/integration/ref/formats/rxn_no_layout.py.out @@ -29,7 +29,7 @@ { "type": "plus", "location": [ - 9.501733779907229, + 5.901083469390869, 0.0, 0.0 ] @@ -37,7 +37,7 @@ { "type": "plus", "location": [ - 19.503467559814458, + 13.702167510986329, 0.0, 0.0 ] @@ -45,7 +45,7 @@ { "type": "plus", "location": [ - 23.103466033935548, + 17.502166748046876, 0.0, 0.0 ] @@ -53,7 +53,7 @@ { "type": "plus", "location": [ - 26.70346450805664, + 21.302165985107427, 0.0, 0.0 ] @@ -61,7 +61,7 @@ { "type": "plus", "location": [ - 31.90349578857422, + 26.102184295654298, 0.0, 0.0 ] @@ -69,7 +69,7 @@ { "type": "plus", "location": [ - 48.90950775146485, + 35.7059440612793, 0.0, 0.0 ] @@ -80,12 +80,12 @@ "mode": "open-angle", "pos": [ { - "x": 36.30352783203125, + "x": 29.70220375061035, "y": 0.0, "z": 0.0 }, { - "x": 40.50352478027344, + "x": 30.30220222473145, "y": 0.0, "z": 0.0 } @@ -100,80 +100,80 @@ { "label": "C", "location": [ - 3.7037816047668459, - 1.3882975578308106, + 1.5023635625839234, + 0.8676860332489014, 0.0 ] }, { "label": "C", "location": [ - 6.101698875427246, - 0.004801750183105469, + 3.0010616779327394, + 0.0030012130737304689, 0.0 ] }, { "label": "C", "location": [ - 5.304883003234863, - 1.3877620697021485, + 2.5030517578125, + 0.8673515319824219, 0.0 ] }, { "label": "C", "location": [ - 5.301149368286133, - -1.3824270963668824, + 2.500718593597412, + -0.8640168309211731, 0.0 ] }, { "label": "C", "location": [ - 2.900032997131348, - -0.004266738891601563, + 1.0000206232070926, + -0.002666711807250977, 0.0 ] }, { "label": "C", "location": [ - 3.708050489425659, - -1.3850938081741334, + 1.50503146648407, + -0.8656835556030273, 0.0 ] }, { "label": "C", "location": [ - 2.90376615524292, - 2.773924827575684, + 1.0023539066314698, + 1.7337028980255128, 0.0 ] }, { "label": "C", "location": [ - 2.9133682250976564, - -2.773924827575684, + 1.0083551406860352, + -1.7337028980255128, 0.0 ] }, { "label": "C", "location": [ - 1.2999999523162842, - -0.008531332015991211, + 0.0, + -0.005331993103027344, 0.0 ] }, { "label": "C", "location": [ - 7.701733589172363, - 0.004266738891601563, + 4.0010833740234379, + 0.002666711807250977, 0.0 ] } @@ -257,80 +257,80 @@ { "label": "C", "location": [ - 13.70551586151123, - 1.3882975578308106, + 9.303446769714356, + 0.8676860332489014, 0.0 ] }, { "label": "C", "location": [ - 16.10343360900879, - 0.004801750183105469, + 10.80214500427246, + 0.0030012130737304689, 0.0 ] }, { "label": "C", "location": [ - 15.306617736816408, - 1.3877620697021485, + 10.3041353225708, + 0.8673515319824219, 0.0 ] }, { "label": "C", "location": [ - 15.30288314819336, - -1.3824270963668824, + 10.301801681518557, + -0.8640168309211731, 0.0 ] }, { "label": "C", "location": [ - 12.901766777038576, - -0.004266738891601563, + 8.801104545593262, + -0.002666711807250977, 0.0 ] }, { "label": "C", "location": [ - 13.709784507751465, - -1.3850938081741334, + 9.30611515045166, + -0.8656835556030273, 0.0 ] }, { "label": "C", "location": [ - 12.905500411987305, - 2.773924827575684, + 8.803437232971192, + 1.7337028980255128, 0.0 ] }, { "label": "C", "location": [ - 12.915102005004885, - -2.773924827575684, + 8.809438705444336, + -1.7337028980255128, 0.0 ] }, { "label": "C", "location": [ - 11.30173397064209, - -0.008531332015991211, + 7.801083564758301, + -0.005331993103027344, 0.0 ] }, { "label": "C", "location": [ - 17.703468322753908, - 0.004266738891601563, + 11.80216693878174, + 0.002666711807250977, 0.0 ] } @@ -414,7 +414,7 @@ { "label": "O", "location": [ - 21.303466796875, + 15.602167129516602, 0.0, 0.0 ] @@ -428,7 +428,7 @@ { "label": "O", "location": [ - 24.903465270996099, + 19.40216636657715, 0.0, 0.0 ] @@ -442,7 +442,7 @@ { "label": "O", "location": [ - 28.503463745117189, + 23.202165603637697, 0.0, 0.0 ], @@ -451,7 +451,7 @@ { "label": "O", "location": [ - 30.10349464416504, + 24.202184677124025, 0.0, 0.0 ] @@ -473,7 +473,7 @@ { "label": "O", "location": [ - 33.703495025634769, + 28.00218391418457, 0.0, 0.0 ] @@ -481,7 +481,7 @@ { "label": "O", "location": [ - 35.30352783203125, + 29.0022029876709, 0.0, 0.0 ] @@ -503,88 +503,88 @@ { "label": "C", "location": [ - 44.71158981323242, - 1.3882975578308106, + 33.00724411010742, + 0.8676860332489014, 0.0 ] }, { "label": "C", "location": [ - 47.1095085144043, - 0.004801750183105469, + 34.50594329833985, + 0.0030012130737304689, 0.0 ] }, { "label": "C", "location": [ - 46.31269073486328, - 1.3877620697021485, + 34.007930755615237, + 0.8673515319824219, 0.0 ] }, { "label": "C", "location": [ - 46.3089599609375, - -1.3824270963668824, + 34.00559997558594, + -0.8640168309211731, 0.0 ] }, { "label": "C", "location": [ - 43.90784454345703, - -0.004266738891601563, + 32.50490188598633, + -0.002666711807250977, 0.0 ] }, { "label": "C", "location": [ - 44.715858459472659, - -1.3850938081741334, + 33.009910583496097, + -0.8656835556030273, 0.0 ] }, { "label": "C", "location": [ - 43.921180725097659, - -2.773924827575684, + 32.51323699951172, + -1.7337028980255128, 0.0 ] }, { "label": "C", "location": [ - 42.30780792236328, - -0.008531332015991211, + 31.504880905151368, + -0.005331993103027344, 0.0 ] }, { "label": "O", "location": [ - 41.50352478027344, - 1.3744287490844729, + 31.0022029876709, + 0.859018087387085, 0.0 ] }, { "label": "O", "location": [ - 41.51152420043945, - -1.3968271017074586, + 31.0072021484375, + -0.873016893863678, 0.0 ] }, { "label": "C", "location": [ - 43.91157531738281, - 2.773924827575684, + 32.50723648071289, + 1.7337028980255128, 0.0 ] } @@ -675,88 +675,88 @@ { "label": "C", "location": [ - 53.917572021484378, - 1.3882975578308106, + 38.91098403930664, + 0.8676860332489014, 0.0 ] }, { "label": "C", "location": [ - 56.31549072265625, - 0.004801750183105469, + 40.40968322753906, + 0.0030012130737304689, 0.0 ] }, { "label": "C", "location": [ - 55.51867294311524, - 1.3877620697021485, + 39.91167449951172, + 0.8673515319824219, 0.0 ] }, { "label": "C", "location": [ - 55.51494216918945, - -1.3824270963668824, + 39.90933990478516, + -0.8640168309211731, 0.0 ] }, { "label": "C", "location": [ - 53.113826751708987, - -0.004266738891601563, + 38.40864562988281, + -0.002666711807250977, 0.0 ] }, { "label": "C", "location": [ - 53.92184066772461, - -1.3850938081741334, + 38.91365432739258, + -0.8656835556030273, 0.0 ] }, { "label": "C", "location": [ - 53.12716293334961, - -2.773924827575684, + 38.41697692871094, + -1.7337028980255128, 0.0 ] }, { "label": "C", "location": [ - 51.51379013061524, - -0.008531332015991211, + 37.40862274169922, + -0.005331993103027344, 0.0 ] }, { "label": "O", "location": [ - 50.70950698852539, - 1.3744287490844729, + 36.90594482421875, + 0.859018087387085, 0.0 ] }, { "label": "O", "location": [ - 50.717506408691409, - -1.3968271017074586, + 36.91094207763672, + -0.873016893863678, 0.0 ] }, { "label": "C", "location": [ - 53.117557525634769, - 2.773924827575684, + 38.41097640991211, + 1.7337028980255128, 0.0 ] } diff --git a/api/tests/integration/ref/formats/smiles.py.out b/api/tests/integration/ref/formats/smiles.py.out index 50e1460739..e5715644ce 100644 --- a/api/tests/integration/ref/formats/smiles.py.out +++ b/api/tests/integration/ref/formats/smiles.py.out @@ -74,13 +74,13 @@ CCCCC |Sg:n:1,2,3::hh| *** Atropisomers *** atropisomer: C1=CC=C(C)C(C2=C(N)C=C(C)C=C2)=C1O |o1:5,r,wU:5.4| -C1=CC=C(C)C(C2=C(N)C=C(C)C=C2)=C1O |o1:5,r,wU:5.4,(2.40,-1.39,;3.20,-0.00,;2.40,1.39,;0.80,1.39,;0.00,2.77,;0.00,0.00,;-1.60,0.00,;-2.40,1.39,;-1.60,2.77,;-4.00,1.39,;-4.80,0.00,;-6.40,0.00,;-4.00,-1.39,;-2.40,-1.39,;0.80,-1.39,;-0.00,-2.77,)| +C1=CC=C(C)C(C2=C(N)C=C(C)C=C2)=C1O |o1:5,r,wU:5.4,(1.50,-0.87,;2.00,-0.00,;1.50,0.87,;0.50,0.87,;0.00,1.73,;0.00,0.00,;-1.00,0.00,;-1.50,0.87,;-1.00,1.73,;-2.50,0.87,;-3.00,0.00,;-4.00,0.00,;-2.50,-0.87,;-1.50,-0.87,;0.50,-0.87,;-0.00,-1.73,)| atropisomer: C1C(O)=C(C2C=CC(C)=CC=2N)C(C)=CC=1 |wU:3.12,wD:3.3| -C1C(O)=C(C2C=CC(C)=CC=2N)C(C)=CC=1 |wU:3.12,wD:3.3,(-2.40,1.39,;-0.80,1.39,;-0.00,2.77,;0.00,0.00,;1.60,0.00,;2.40,1.39,;4.00,1.39,;4.80,0.00,;6.40,0.00,;4.00,-1.39,;2.40,-1.39,;1.60,-2.77,;-0.80,-1.39,;0.00,-2.77,;-2.40,-1.39,;-3.20,-0.00,)| +C1C(O)=C(C2C=CC(C)=CC=2N)C(C)=CC=1 |wU:3.12,wD:3.3,(-1.50,0.87,;-0.50,0.87,;-0.00,1.73,;0.00,0.00,;1.00,0.00,;1.50,0.87,;2.50,0.87,;3.00,0.00,;4.00,0.00,;2.50,-0.87,;1.50,-0.87,;1.00,-1.73,;-0.50,-0.87,;0.00,-1.73,;-1.50,-0.87,;-2.00,-0.00,)| atropisomer: C1C(O)=C(C2C=CC(C)=CC=2N)C(C)=CC=1 |w:3.3,3.12| -C1C(O)=C(C2C=CC(C)=CC=2N)C(C)=CC=1 |w:3.3,3.12,(-2.40,1.39,;-0.80,1.39,;-0.00,2.77,;0.00,0.00,;1.60,0.00,;2.40,1.39,;4.00,1.39,;4.80,0.00,;6.40,0.00,;4.00,-1.39,;2.40,-1.39,;1.60,-2.77,;-0.80,-1.39,;0.00,-2.77,;-2.40,-1.39,;-3.20,-0.00,)| +C1C(O)=C(C2C=CC(C)=CC=2N)C(C)=CC=1 |w:3.3,3.12,(-1.50,0.87,;-0.50,0.87,;-0.00,1.73,;0.00,0.00,;1.00,0.00,;1.50,0.87,;2.50,0.87,;3.00,0.00,;4.00,0.00,;2.50,-0.87,;1.50,-0.87,;1.00,-1.73,;-0.50,-0.87,;0.00,-1.73,;-1.50,-0.87,;-2.00,-0.00,)| atropisomer: CC1=C(N2C=CC=C2[C@H](C)Cl)C(C)CCC1 |a:2,&1:8,r,wD:8.10,2.11,(13.73,-9.95,;14.59,-9.45,;15.46,-9.95,;15.46,-10.95,;16.36,-11.39,;16.22,-12.38,;15.23,-12.55,;14.76,-11.67,;13.77,-11.53,;13.16,-12.32,;13.40,-10.60,;16.33,-9.45,;17.19,-9.95,;17.23,-7.80,;16.18,-6.82,;16.07,-8.70,)| CC1=C(N2C=CC=C2[C@H](C)Cl)C(C)CCC1 |a:2,&1:8,r,wU:8.10,wD:2.11,(13.73,-9.95,;14.59,-9.45,;15.46,-9.95,;15.46,-10.95,;14.56,-11.39,;14.70,-12.38,;15.69,-12.55,;16.15,-11.67,;17.14,-11.53,;17.76,-12.32,;17.52,-10.60,;16.33,-9.45,;17.19,-9.95,;16.33,-8.45,;15.46,-7.95,;14.59,-8.45,)| diff --git a/api/tests/integration/ref/rendering/sgroups_instrumentation.py.out b/api/tests/integration/ref/rendering/sgroups_instrumentation.py.out index 132251e75a..19c3c57456 100644 --- a/api/tests/integration/ref/rendering/sgroups_instrumentation.py.out +++ b/api/tests/integration/ref/rendering/sgroups_instrumentation.py.out @@ -2,18 +2,18 @@ -INDIGO-01000000002D 12 8 0 0 0 0 0 0 0 0999 V2000 - 2.4000 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4000 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7856 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1713 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 5.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 5.9713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 3.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 3.7321 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 @@ -47,18 +47,18 @@ M END -INDIGO-01000000002D 12 8 0 0 0 0 0 0 0 0999 V2000 - 2.4001 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2001 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4001 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4000 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7856 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1712 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 5.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2001 5.9713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0001 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 3.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0001 3.7321 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 @@ -92,18 +92,18 @@ M END -INDIGO-01000000002D 12 8 0 0 0 0 0 0 0 0999 V2000 - 2.4000 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4000 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7856 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1713 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 5.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 5.9713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 3.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 3.7321 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 @@ -137,18 +137,18 @@ M END -INDIGO-01000000002D 12 8 0 0 0 0 0 0 0 0999 V2000 - 2.4000 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2001 1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3999 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7857 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1713 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3714 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 5.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2001 5.9713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5001 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9999 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5001 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5001 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5001 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0001 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8659 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7320 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 3.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9999 3.7320 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 diff --git a/api/tests/integration/ref/standardize/basic.py.out b/api/tests/integration/ref/standardize/basic.py.out index 24d4e8a98b..f5dbd60e72 100644 --- a/api/tests/integration/ref/standardize/basic.py.out +++ b/api/tests/integration/ref/standardize/basic.py.out @@ -1430,27 +1430,27 @@ M END -INDIGO-01000000002D 21 21 0 0 1 0 0 0 0 0999 V2000 - -4.8000 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 4.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8000 5.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4000 4.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 2.7713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.4000 1.3856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.5035 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 2.7713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.8000 4.1569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.0000 5.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 4.1569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.2000 2.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 5.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8000 5.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2778 -1.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7813 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9478 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9397 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1736 -0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1133 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5924 -1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 @@ -1478,27 +1478,27 @@ M END -INDIGO-01000000002D 21 21 0 0 1 0 0 0 0 0999 V2000 - -4.8000 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 4.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8000 5.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4000 4.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 2.7713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.4000 1.3856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.5035 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 2.7713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.8000 4.1569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.0000 5.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4000 4.1569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.2000 2.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 5.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8000 5.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2778 -1.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7813 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9478 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9397 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1736 -0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1133 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5924 -1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 diff --git a/api/tests/integration/ref/todo/fingerprints_morgan-fingerprints.py.out b/api/tests/integration/ref/todo/fingerprints_morgan-fingerprints.py.out index ab8e190b93..8784c7ec93 100644 --- a/api/tests/integration/ref/todo/fingerprints_morgan-fingerprints.py.out +++ b/api/tests/integration/ref/todo/fingerprints_morgan-fingerprints.py.out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c000010000102000020000000010406000100002000002404000040020000080000000000000101000000000000141000000000000000000000910000004 +00000000000001000000000000000000000000000000000000404000000010000080000000000000001000000000000000000000000000000000000000000000 +00000000000041100000000004000010000000200000000000404001000010000080000000000000001000000000000000000000000000000020000000000000 +08000000000041100000800024000010000000200020000000404001018010000081000000000000001000000000000000000000000000000020000000000000 +08004020000041100000800124000010000000200020000001404001018010008081000000000000001000000010000000000000000000000020000004000000 3 P(OCC(O)C(O)(CO)C)(O)(O)=O -00000000000000000000000000008000000000000000000000004000000000440020000808000000000008000000000008000001000004000020000000000000 -0000000004000000000000000000800000000000000000000000c004000800440020000808002000000008000000000008000041000004000020000000000000 -0000000004000000000000000000800000000000000001000200c004000800440020000808002000010008000000000008000041000004000020000020000000 -0000000004000000000000000000800000000000000001000200c004000800440024000808002000010008000000000008000041000004000020000020000000 +00000000000000000000000000008000000000000000000000000000000000440020000808000000000008000000000008000001000004000020000000000010 +0000000004000040000000000000800000000010000000000000000000000044002000080800200000000800000000000800000100000c000020000000000011 +0000000104000040000000000000800000000010000000000000000000000054002020080800200002000800000000000800000100000c000020000000000011 +0000000104000040000000000000800000000010000000000000000000000054002020080800200002000800000000000800010100000c000020000000000011 4 P(OCC(O)C(O)CC(=O)C(O)=O)(O)(O)=O -00000000000000000000000000000000000000000020000000004010010000400020000008000030000000000000000008000000000004000000000000000000 -00040000080010000000000000000000000000400020000000004010010000400020000008002030000000000000000008000040000004000000000004000000 -00040000080010000000080400000000000000400060000000004010010000400420000008002430000000000000004008000040000004000000000004000000 -80040000081010000000080400000000000000400060000000024018010000400420000008002430000000000000004008000040000004000000000004000000 +00000000000000000000000000000000000000000020000000000000000001400020000008000030000000000400000008000000000004000000000000000010 +00000000000000000000000000000000220000500020000000000000000001400020000008102030000000000400000008000000000004000000024000000010 +00000000000000000000080001040000220000500020000000000000000001400020000008122030000000000400000008000200400004000000024000000010 +00000000000000000000080001040000220000500020000000000000008001400020000408122030000000000400200008000208400004000000024000000010 5 P(OC(COP(O)(O)=O)C(O)=O)(O)(O)=O -00000000000000000000000000000000000000000000000000004000000000400020000008000010000000000000a00008000000000004004000000000000000 -00000000000000000000001000000000000000000000000000084000000000400020000008002010000008000000a00008004040000004004000000400000000 -0000000000000000000000100a000000000000000000200000084000080000400020000008002010000008000000a00008004040000004004000000400000000 -0000000000000000000000100a000000000000000000200000084000080000400020000008002010000008000000a00008004040000004004000000400000800 +00000000000000000000000000000000000000000000000000000000000000400020000008000010000000000000a00008000000000004001000000000000010 +00000000000000000000001000000000000000100000000000000000800000400060000008002010000002000000a00008000000000014001000000000000010 +00000000000000000000001000000000000000100000000000100000800000400060000008002110000002000000a00008000000010014001000000000000010 +00000000000000000000001000000000000000100000000000100000800000400060000008002110000002200000a00008000000010014001000000000000010 6 O=C1C2(CCC3C(C2CC1)CC=C1C3(CCC(O)C1)C)C -00028000000000002000000000000000820000000002000000000004000000000000000000000000041040000002020000000000000100000400000200000000 -08028000000420006400000004000000c2000000000200000000800d000000002000000008010000041040000402020000000000000100002400000200001008 -08028000004460006480002004000000ca020040010200201000800d002004002000000008010002041040000402020000000000000100002400000200005248 -08028001004460006480002004008000ca020040210200201000800d002004002000000008010003041040000402020120440008008100002400000200005248 +00028000001000002000000000000000820000000000000000000004000010001000000000000000001040004000000000000000000100000400000000000000 +10828000001000006000248000000000820000000000000000000005000010003000000000000200001040084000010000000000002900100400000000800000 +1082808000100002600024800000000082000080000000010010000500849000b000108200000200001060084000010000000000002928108400000000800000 +1082808010100006600024801000000082000080001000010010000502849080b000108200000200001860084000210040000000002928108400000000800000 7 OC1(C2CC(C(O)C3=C4C(C=CC(OC)=C4)=NC=C3)N(CC2)C1)C=C -000000000004402000000000080000000003000000000020000000000400000205000000000000000028800000004a0100000000000105000008000000000002 -020000120104406000000000080020000003002000008020001000400400000205000010020001000028800000004a010040000100010d000008028400000002 -020000120104406008040000080020001003002010008020001000400480c08205000010420083000028810000844a010040008100010d004008028400000002 -420000120104406008040400080030001003002410008020029002400480c08205800010420083000028810000844a010040008100010d004008028400000002 +00080000000440000000000000000000000300800000102000000001040210020100000000000000002080000000000100000000100105000008000020000000 +0428041000044000000000000040000000038080000030200000000144021802010000100000000000208000000800010000800010030d421008000024000000 +0428041000044800400000000048021000038080092030a00000000154021802010400100000000000208100000800018000b00010030d421008000024000820 +042c041000044800400000000148021000478180092030a8001000015402180201040010000000000020c100400900018000b00010030d421008000024000820 8 OC(=O)CCC1=CC=CC=C1 -00002000000000000000000000000008000001000000000000004000000000000000000000000010004000000002000000000000000004000008000000000000 -02002000004000000000004000000008200001000000000001004000000000000000000000000010004000000002000000000000400004000108020000000000 -02002000004000400080004000000008200001000000000001004000000000000000000000000010004000000002000001000000400004000108020001100400 -02002000004000400080204000000008200001000000000001004000000000000000000000000010004000000002000001000000400004000108020001100400 +00002000000000000000000000000000000000000000000000004008000800000000000000000010004000000002000000000000000004000008000000000000 +00002000000000000000004000000000200000000000000081004008000a00000000000000000010004009000002000000000000000004000108000000000000 +00002000000000000080014000000000200008000400000081004008000a00000000000000000010024009000002000001000000000004000108000000000000 +0000200000000000008001400000000020000800040000008100c008000a00000000000000000010024009000002000001000000000004000108000000000000 9 O=C(N)CCC/N=C(/N)\N -00000000040000000000000000000000200001000000200000000000000040000000000000100012000000000000000000000000000000000000000000000000 -00000000040002000000000000000200200001000000200002000000000040001000000000100012000000000000000000000000000200000000000000000000 -00000020040002000000000000000201200001000000200002000000000040001000040000100012000000000000000000000000000200000000000040000000 -20000020040002000000000000000201200001000000200002000000000040001000040000100012000000000000000000000000000200000000000040000000 +00000000040000000000000000000000200000000000200000000008000040000000000000100012000000000000000000000000000000000000000000000000 +00000000040000000000000000000200200000000000200000000008000040001004000000100012000000000000000000001000000000000000000000001000 +00000000040000000000000000000200200000000000200000000008000040001004000000500012008400000000000000001000000000008000000000001000 +00000000040000000000000000000200200000000000200000000008000040001004000000500012008400000000000000001000000000008002000000001000 10 OC(=O)CCCCN -00002000000000100000000000000000000001000000000000000100000040000000000000000010000000000000000000000000000004000000000000000000 -00002000000000100000000000000000000001000000000000000100010040000040000001000010000000000010000000000000000004000000020000000000 -00002000000000100000000000000000000001000000000000000100010040000040000001000010080000000010000000000000010004080000020000000000 -00002000000000100000000000000000000001000000000000000100010040000040000001000010080000000010000000000000010004080000020000000000 +00002000000000100000000000000000000000000000000000000108000040000000000000000010000000000000000000000000000004000000000000000000 +00002000000000100000000000000000000000000000000080000108000040000040000001100010000000000000000000000000000004000000000000000100 +00002000000001100000000000000000000000000000000080000108000040000040000001100010000000000000000000000000000004000000000400100100 +00002000000001100000000000000000000000000000000080000108000040000040000001100010000000000000000000000000000004000000000400100100 11 OC(=O)C1NC=NC=1NC(=O)N -00000000040000000000000000000000000000410000000000000000000000004000000000000010000000000000000082000000000004000100000010000000 -00000000040000000008000000000100000000410000000800000000000000004000000000000410000000000000020082002000000004000100001210000000 -00000000040000000008000000000100000000410000000a00000002002800004000008000000410000000000000020082003000000004000100001210000000 -00000000040000000008000000000100000000410000000a00000002002800004000008000000410000000000000020082003000000004000100001210000000 +00000000040000000000000000000000001000010000000000000000000000004000000000000010000000008000000082000000000004000100000000000000 +00000000040000000008000000000000001000010008200000000000020000004000000100000030000000008100000082000000000004000100000200000000 +00000000040000000028000000000020001000010008200000000000020000004000000100000030008000008500400082000000000004000100100200000000 +00000000040000000028000000000020001000010008200000000000020000004000000100000030008000008500400082000000000004000100100200000000 12 O=C1N=C(N)NC2NCC(=NC1=2)CNC1=CC=C(C(O)=O)C=C1 -0000020000000404000000000141000000000001000000000000000000100000000000000000001000500040000000000000800000004400000a000010001004 -0030029008000406200000009141020000000001000000000000000000100000000480202000001000500040000002000000c00000004404000a020010001204 -4030029008000406200000009141020000040001000800080000000002100000001488206000001400500040004002000008c20000004504000a068010001204 -4030029008001406200000009141020040042009020800080000000002900000001c88206000021400500040004002003008c20000024504000a068010001204 +0000020080000508000000000040001020000001000000000000000000140000000000000000001080500040000000000000000000000400000a000000000004 +04040280880005080010000000408010200000030000000000000000801c1200080008000000001080500240000080100800000008000400000a000000000004 +04040280880005084010800000408010200000c38000000400000041801c1200080008400000081080520240000080100800000008000400080a00040000000c +0404228c880005084010800200408010200000c38000000400400141801c1200080008400000089080522240000080100800240008000400480a00040000000c 13 OC(=O)C(NC(=O)C)CCC(O)=O -80002000000001000000000000000002000003000000000000000000000000000000000000000010000000010000200000000000000004000000000000000000 -80002000000001000000000000000002000003000000000000100000000000000000000400000010000000010000200000000100000004020040020000020000 -80002000000001000000000000000002000083000200000000100000020000000000000400000010000000010000200000000900000004020040020000020000 -80002000000001000000000000000002000483000200000000100000020000000000000400000010000000010000200000000900000004020040020000020000 +00002000000011000000000000000002000002000000000000000008000000000000000000000010000000000000200000000000000004000000000000000000 +00002000000011000000000000000002000002000000000080200008100000000000020400000010080000000000200000000000000004000000000000000200 +00002000000011000000000000000002000002000008001080200008100000000000020400000010080000000000200000020000000005000000000000000200 +00002000000011000000000000000002000002000008001080200008100000000000020410000010080000000000200000020000000005000000000000000200 14 P(OCC1OC(N2C(N)=C(C(=O)N)N=C2)C(O)C1O)(O)(O)=O -00000000040004000000000000000000000000000800000004000000000100404024000008000010000000200000000008000000000000000420400008000001 -020000000c0004000002000000000000000000000800000004000000000100404024000008003010000000284004000008000008000008100420440008040001 -020000000c0004000002004001000000000000040800840004000000000100404034000008003010000000284004000808000008000008100c20540008042001 -020000008c0004000002004009000000000000040808840004000000000100404034000008003090004000284004000808000008001008100c30540008042005 +00100000040004000000000000000000000000000800000000000000000000404020000008000014000000300000000008000000200000000420020008000001 +00100008040004002000000000000004800000008c00000000000000000019404020000038002015000000300000080008000000200000000420020008000001 +00102008040004002000000000002004800001008c000000000800000000194040200000380020150000003000002908080a0000200000000420020008008001 +00102048040004002000000000002004810405208c000000000800000040194040200000380020150000003000002908080a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b0011020000380000000000021008080014000000000000080000040000000030118090810c0000000000010000008408010420008008000800 -0000004001480b0211020000380080000000121008081014000000000000080000040040000030119090810c8000000220110000008408010420008008000800 +00000010040001000000000010000000000002000800000000000000000000000000000000000010000000200000000000000000208400000420000000100000 +00000010040001058000000110080000000002000800000000000000004010010000000080008011000000200008000000000000208400021420008100100000 +00000010042081058000002110080000000002000840000000000000004810010001000080008011000000200008000005000010288400021420008100100000 +0000001004208145800000211008000000000200084000000000000000481001000300008000a011000030200088400605008010288400021420008100108000 18 Br 00000000000000000000000000000000000000000000020000000000000000000000000000000000000000000000000000000000000000000000000000000000 @@ -114,88 +114,88 @@ Br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c001800001184080400400028402050000800010428040000041000 -1800002518108500000020400900500004028200082084400400142000110000102400001c001800105184080400400228402050000800010628048000041000 +00100000100004000000000000001000000000000800004000000000001000000020000008000004081100000000000008400000200000010428020000001000 +141000001000840020300000080010060000000088200040000000000010100000200000380000040a1180002000000008400040200000010428020000001000 +1410200010008440203000000800100604000202882000400008000000141000002080003d0000040a118000200024000840004020080003842a020000009000 +1410200010808440203840000820110604000202886000400008002000141000002080003d0002044a118000200024008840804020080003842a020000009000 21 O(C1C(O)C=CC(C(O)=O)=C1)C(C(O)=O)=C -00000008000000000000000001000002080008010030002000000000000000000000000000000010000000000000000000000080000004000408000000000000 -00000008001000000000000081100002080008410030002000000000000000000000000000000010404000008000000000000080000004200408000002000000 -00000008001020000000000081101002080008510030002000000000000000040000000000000010404000008000002000004080000004208408000002004000 -00000008001020000000000081101002080028510030002000800001000000040000000000000010404000008000042000004080000004208408000002004000 +00000008000004082000000000000002000008010020000000000000000000000000000000000010000000000000000000000080000004000408000000020000 +0000000c000004082000000800010002000008010020000000400000000000000000040000000010000001000000000008000080000004000c08100000020004 +0000001c000004082000000800010402000008010020000000600000000000000000040020000010000001000080000008800080000004080c08100800020004 +0000001c00000408600000480001040200001801002000000060000000000000000004002000001000000100008000000880008000000c080c08100800020004 22 OC(=O)CCC1=C2NC(CC3NC(CC4NC(CC5NC(C2)=C(CCC(O)=O)C=5C)=C(C)C=4CCC(O)=O)=C(C)C=3CCC(O)=O)=C1C -00002000000000000000000010000008004001000200000000000000000000000000000000000410020000000000000000000000000004000002000000000000 -00002000000000000000000010000008004005090200000000000000000000000000000000000410020000004000200000000000400004000002020000000000 -00002000400008000000000010002008004005890200000000000000000000000200004000000410020000004000220000000000400004000402020080000000 -00002000400608000080000030002008004005a90200000000100000000000000204004000000410020000004000220001000000400004000602020080000200 +00002000000000000000000010000000004000000200000000000008000800000000004000000410000000000000000000000000000004000002000000000000 +2000200080000000002000001000000000400009020000008000000800080000000000400000041000000c000000200000000000000004000002000000000000 +2000200080000000002000801000000000400009420000028004000800180000020000400000041000000c00000020000000000a000004400002000000100000 +2204200080000000003000801000000090400009420000028004000800180000028000600040041000000c01000020000000000a000204400002000000100010 23 OC(C(O)C(=O)C)CO -00000000000000000000000000000000000002000000000004000000000000800000020000000010000000000000000000000004000004000020000000000000 -00000000000000000000000000000000000002004000000004000000000000800000020000000010000000000000000000000044000004020024000000000000 -00000000000000000000100000000000000002004000000004000000000000800000020000000010000000000000000000000044000004020024000000000000 -00000000000000000000100000000000000002004000000004000000000000800000020000000010000000000000000000000044000004020024000000000000 +00000000000000000000000000000000000002000000000004000000000000800000000000000010000000000400000000000004000004000020000000000000 +00000000000080000040000800000000000002000000000004000000000000800000000000000010000000000400000000000004000004000024000000000000 +00000000000080000040000800000000000002000000000004000000000000800000000000004010000000000400000000000004000004000024000000000000 +00000000000080000040000800000000000002000000000004000000000000800000000000004010000000000400000000000004000004000024000000000000 24 O(C(C(OC(=O)C(N)CCC(O)=O)C)C1NC2C(OC(=O)C(N)CCC(O)=O)=NC(=NC=2NC=1)N)C(=O)C(N)CCC(O)=O -00002000040004080000000000000008000003000000001100040002001000100000000000000210000000010000000000000000a00014000002000010020000 -0000200404001408000010008000000800000b000000001100040102001000100000000020001210000080010004100000000000a00015000842020450028000 -000030040c001408001014408004002800000b100002001100040106001001103080000420001210000080010804120000000000a00015020862021450028480 -000031040c00140a001014408004502800000b10400200110a040106009001103082410420001258480080810804120000000000a000150208620214d002a480 +000020000480040000000000000080000000020000000001000400080010001000000000000000100000000080c0000000100000a00014000002040000000000 +0010200204843400000000000200800000000a0000001005800400080010401000220000200000100800040080c0020020100000a0001400000a040000080010 +2018600204843400002000000206900400003a0400001005800404080058601000222000200080100800040080c0020020100000a0041400000a042000080210 +2018600204843400002000001306920400003a0400001005c00404080058601000222000600080120800041080c4120160100800a0041602000e042800088210 25 N(CCCCN)CCCCN 00000000000002100000000000000000000000000000200000000100000040000000000000000000000000000000000000000000000000000000000000000000 00000000000002100000000000000000000000000000200000000100000040004040000001000000000000000000010000000000000000200000000000000000 -00000000400002180000000000000000000000000000200000000100000040004040000001000000000000000000010000000000000000204000004000000000 -00000000400002180000000000000000000080000400200000000100000040004040000001000000000008000000010000000000000000204000004000000000 +00000000400002180000000000000000000000000000200000000100000040004040000001000000000000000000010000000000008000204000000000000000 +00000000400002180000000000000000800080000000200000000100000040004040000001000000000000000080010000000000008000204000000000000000 26 OC(=O)C(NC(C)C(O)=O)CCC -80000000000000000000000000000002000002000010000000000000000000000000010000000010000000210000200000000000000004000000000000000000 -80000000000000000000000000000002000002000010000000000000000000000001010200000010000880210000202000000140000004000000000000000000 -8000000000000000000000000000000200000200001000000000000400000000000101020000001000088021000020200000014008000c000000000400000000 -8000000000000000000000000000000200000200001000000000000400000000000101020000001000088021000060200000014008000c000000000400000000 +00000000000010000000000000000002000002000010000000000008000000000000010000000010000000000000201000000000000004000000000000000000 +00000000000010000008000000000002000002000010000200000008000000000800030400000010000400000000201000000000000004000000000000000000 +00000000000010000008000000000002000402000010000200002008000000000800030400000010000400000000241000000000000804000000000000000000 +00000000000010000008000000000002000402000010000200002008000000000800030400000010800400000000241000000000000804000000000000000000 27 O1NC(=O)C(N)C1 -00000100000004000000000000000000000000000000000000000000000001000000000000000000201000000400000000000100000000000000000000000000 -00000100000004000000000000020000000000000000000000000000080001000000000000000000201000000480000000000102000000000000000000080000 -00000100000004000000000000020000000000000000000000000000080001000000000000000000201000000480000000000102000000000000000000480000 -00000100000004000000000000020000000000000000000000000000080001000000000000000000201000000480000000000102000000000000000000480000 +00002000000004000000000000000000000000000000000000000000080000000000000000000000201001000000000000000000000000000000000020000000 +00002000000084000000000000000000100000000000000000000000080000000000000000000000201001000000000000000900000000004000000020000000 +00002000000084000000000000000000100000000000000000000000080000000000000000000000201001000000000000000900008000004000000020000000 +00002000000084000000000000000000100000000000000000000000080000000000000000000000201001000000000000000900008000004000000020000000 28 OC1C(O)C=CC=C1 -00000000000080000000000000000000000008000000002000000000000000000000000000000000000000000002000000000000000000000400000000000000 -00000000000280800000000000000000000008000000002000400000000000000000000000000000000000080002000000010000000000000400000000000000 -00000000000280800000000100000000000008000000002000400000000000000000000000000000000800080002000000010000000000000408000000000000 -00000000000280800000000100000000000008000000002000400000000000000000000000000000000800080002000000010000000000000408000000000000 +00000000000000002000000000000000000008000000000000000000000000000000000000000000000000000002000000000000000000000400000000000000 +00000000000000002000000000000000000008000000000000000000004000000000000000000000000020000002000000010000000000000400000000000000 +00000000000000002000000000000000000008000000000000000000004000000000000000000080000020000002000000010000000000000400000000080000 +00000000000000002000000000000000000008000000000000000000004000000000000000000080000020000002000000010000000000000400000000080000 29 O=C1N(CO)C(C2C=CC=NC=2)CC1 -00000000000000000010000000000000000000001002000000000080000000200000000000010008001000000002020000000000004000000028000000000000 -00000000000000000010010000000000000011001002000050001080000000200000000000110008001080000042020000000000004000000028000020800000 -00000008000000008010010000000000000211001002000050001080000000200020020008110008001080000042020100000020404000000028000020800000 -00000008000000008010010000000000000211001002000850001080000000200020020008110008001080000042020100000020404000000028000020800000 +00000000000000000000000000000000000010001000000000000080084010000000000000010001001000000002000000000000000000000028000000000000 +00000000000000200000018000000001000090001000000000001080884010000400000000012001001000000002000000000000000000000028000000000280 +000002000000002000000184000000030000900010000000000010808840100004000200000120012010000000020000000000000000000000280010000c0280 +000002000000002000000184000000030000900010000000000010808840100004000210000120012010000000020000000000000000000000280010000c0280 30 ClC1C=C(C(=O)NCC(O)=O)C=CC=1 -00002000000000000080000001000000008000000000000000000000000000000000000000000010004000000002000000002000000005000008000000008000 -00002000000000000080000001000000008000080020000021000000000000000000000004000010104000010202000000002000000005008008020000008000 -0000200000000000008000220300000000800008002000002100000002802000000000000400001010400001020200000000200000000500a008020000018000 -0000200000000000008000220300000000800008002000002100000002802200000000000400001050400401020200000000200000000500a008020000018000 +0000a000000000080000000000100000000000000000000000000000000000000000000000000010004000000002000000002000000005000008000000008000 +0000a000000000080000000000100008000100000000000010000000008000000000000004000010104000000002040000003000000005000009000000028000 +0010a010002000080000000000100008000180000000000010000000108000000000020004000010184080000002040000003000000005000009000000028000 +0018a0100020000a0000000000100008000180000000000010000000108000000000020004000010184080000002040000003000000005000029000000028000 31 OC(=O)C(NC(=O)CCC(O)=O)CCC/N=C(/N)\N -80002000040000000000000000000002000001000000200000000000800040000000000000100012000000010000200000000000000004000000000000000000 -80002000040000000000000000000202100001000000200000000000800040001000000000100012040000010000200000010100000004000100c20000020000 -80002000040000100000000000000203110011000000200000000000800040801000000000100012040404010000200000010900000004000100c20000020000 -80002000040000100100000000000207110011000000200000000001800040801000000800100012040404010000201000010900000004000100c20000060080 +00002000040010000000000000000002000000000000200000000008800040000000000000100012000000000000200000000000000004000000000000000000 +00002000040010000000000000000202000000000000200084000008800040801000020000100012080000000000200010001000000004000000000040001200 +000020000400100000000020000002020000000000002000840000088000c0801000020000100012080400000000240810001000000004001001100040005200 +000020000400100000000020000002020000000000082000840000088000c08010008200001000920804000000822c0810001000000004001001100040005200 32 P(OC1C(OP(O)(O)=O)C(O)C(OP(O)(O)=O)C(O)C1OP(O)(O)=O)(O)(O)=O -00000000000000000000000000000000000000000800000000000000000000400020000000000000800000000000000088000000000000000400000000000000 -08000000002000000200000000000000000000000800000000000000000004400020000000000080800000000040000088000000000000000400000000000000 -08000000002000000200000000000000200048000800000000000000000106400020000000000080800000000040000088000000000000000440000000000001 -08000000022000000200000000000000200048000800100000000000000106400020000000000080800000000240000088000000000000200440000000000001 +00000000000000000000000000000000000000000800000000000000000000400020000000000000000000200000000088000000000000000400000000000000 +00000000000000002200000000000000000000000800000200000000000000408020000001000000000000200400000088000000000000000400000000000000 +00002400000000002200000000008004000000000800000a00000000000008408020000011000000000000200400000088000000000000000400000000000000 +00002400000000002200000000008004000000000800000a00000000000008408020000211000000000000200400000088000000000000000404000001000080 33 S(CC1OC(O)C(O)C1O)C -00000000000000000000000000000000000000000800000100000000000000000004000000000000008000000000000000000000000000000420000000101000 -00000002000000200080008000000000000000000800000100000000000000000004000000000000008000080000000000000000000000000420000000101500 -0000000200000020008000800000000000000000080000010004000000000000000400000000000c008000080000000000000000000000008420000000101500 -0000000200000020008000800000000000000000080000010004000000000000000400000000000c008000080000000000000000000000008420000000101500 +00000000000000000000008000000000000000000800000100000000000000000000000000000000000000000000000000000000200000000420000000101000 +00000000000000000000008000000000000000000800004100000000000010010000000000000000000000804000000000000400200000000420000000101010 +00000000000000000000008000000000000000000800004100000000080010010040000008000000100000804000000000000400200000000420000000101010 +00000000000000000000008000000000000000000800004100000000080010010040000008000000100000804000000000000400200000000420000000101010 34 P1(OP(O)(=O)OP(O)(=O)O1)(O)=O 00000000000000000000000000000000000000000000000000000000400000000000002000000000000000000200000000000800000000000000000000000000 @@ -216,40 +216,40 @@ OC#N 00000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010040000000000 37 OC(=O)C(NC(=O)CCC(O)=O)CCC=O -80002000000000000000000000000002000001000000000000000000800040000000000000000010000080010000200000000000000006000000000000000000 -80006000000000000000000000000006100001000000000000000000800040000000000000000010000080010000200000010100000006008000c20000020000 -80006000000000000004000000000006910011000000000000000000800040000000000200000010000080010000200000010900000006008000c20000020000 -80006000000000000104000000000006910011000000040000000001800040000000000200000010000080010000200000010900000006008000c20080220000 +00002000000010000000000000000002000000000000000000000008800040000000000000000010000080000000200000000000000006000000000000000000 +00002000000010000000000000000002000000000000000084000008800040800000020000000010080080000000200010000004000006008000000040000200 +000020000000100000000020000000020000000000000000840000088000c0800100020000000010080080002000200c10000004000006009000000040000200 +000020000000104000000020000400020000000000001000840000088000c0800100820000000010080080002000200c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c00000800003080010000000008008800000002000401042800020c001000 -0000002840808400020180a088c0d00000020100080420018404410082030540442c48000808123080010000000008008800040802004c01052800020c4c1800 -00008028548084000203a4a088c0d00000020100080620418604418082030540442c5800090a12308003000244000800c800470c42884c01052a00220c4c3800 -03008028748084008203a4a088c0d4022002010808272841a6044188c2430540442d5801090a12308003000244200800c800470c43884c01152a00a20c4c3802 +0010800000000400000180000000900000020000080020010004400880001140442800000800003480010020000000008800000020000481042002020c001000 +0090804000008400220180808880900400820008080020810804400880821160c42860201a00003582010020000020018800040020006489042002020c001800 +60908060120284402201888098a090140182040808022281080c5008a0821160c42879201a00003582010021008020018808040220086489042202422c001810 +60908168120284402201888098a090340196040808222681080c560ba0821170cd2879209a0001b58a050021008420018808040221086489042202622c103990 41 P(OCC1OC(N2C3C(=C(N=CN=3)N)N=C2)CC1O)(OP(O)(O)=O)(O)=O -0000000000000500000000000000000000020000000000010400000000000140402c000008000000000180000000400008000000000000010420000008001000 -0000000040804500400000a00880400000020000000000010400000000028140402c0000080000000201800000004020080004080000000104200002180c1000 -0000000040884500400220a08880600000020000000400010400000800028140402c0080080800008201800204004021080006080000000104200002180c1002 -0000300040884540400220a08880600000020004000500010400000800828140402c0080080a000082018002040040210c4006080100000104200022180c1002 +0010000000000400000000000000000000020000000000010000000000000140402800000800000080018000000040000c000000200000010420020008000000 +0010000000000400200000808880000400421000000000810000000000020160402800000800000082018000000044610c000c00200000010420020008000000 +00100050820004402000008088a0000441421010000020810040000000020160402800800800000086018100000044610c000c00200400010420020028000000 +00100050820004402000008988a000044142101000002081004011000002017040280080080000008601c100000044614c000c002004000105284200a8000000 42 P(OCC1OC(O)CC1O)(O)(O)=O -00000000000000000000000000000000000000000000000004000000000000400024000008000000000080004000400008000000000000000420000000000000 -00000000000000004000000000200000000000000000000004000000000080400024000048002000000084004000400008000000000000100420000000040000 -00000000000000004000000000200000000000001000000004000000000080400034000048002000000084024000402008000000000000100520000000040000 -00000000000000004000000000200000000000001000000004000000000080400034000048002000000084024000402008000000000000110520000000040000 +00100000000000000000000000000000000000000000000000000000000000400020000008000000000080004000400008000000200000000420000000000000 +00100000000000000000000000000004800000000000000000000000000000400021000048002000000084004000444008000000200000000420000000000000 +00100000000000000000000000000004800040000000000000000000000000400221000048002000000184004000444008020008200000000420000000000000 +00100000000000000000000000000004800042000000000000000000000000400221000048002000000184004000444008020008200000000420000000000000 43 O=C(C(=O)C)C 00000000000040000000000000000000000002000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000 @@ -258,88 +258,88 @@ O=C(C(=O)C)C 00000000000040000000000000000000000002000000000000000000000000000000000000000010100000000000000000000000000000000000000000000000 44 P(OCC(O)C(O)C1=NC2C(=O)N=C(NC=2NC1)N)(OP(OP(O)(O)=O)(O)=O)(O)=O -00000001000004000000000000410000000000000000000000004410001000400020000008000000001100000000000008008000000004010002000010001004 -0020000100008402200000010841000040000000002000000000445000120040002080600900000000110000000002200800c000000004010002008410001004 -41200001000084022000000108412002400000200020000000004c5000120044003080604900000440110000210002200800c000000005010002048410001004 -53200001000184422004000108512002400000280020000000004c5000120044003080604900008440110000210002200800c000001005012012048410001004 +00000000000005000000000000400000200000000000000000000400001400400020000008000000801100000400000008000000000004010002000000000814 +04000000000085080000000008400000201000000004000000000400801e00400820080008000000801140000400802008020000000004010002000400000815 +04000000000085090000800008400000201000c08004000000000c40801e0040883008000800800080114000250080200802000008080401000a00041000081d +04000084000185090000800008400100201800c08004000000000c40801e0140883008800800800080114080250080200802000008288401000e00041000081d 45 P(OCCC(CCCC=C(CC)C)C)(O)(O)=O -00000000000000000000000000001002000002000010000000000001000040400020000008000000000000110000000008000000000000000000000000000020 -02000000000000000000000000001002000002001010100000020001100042400020000008202000000080110000800008000000000000000000000000000021 -02000000000000000000000020001002000002001010100000020001120042400060000008202002000080110001800008000000000008000000000040400821 -02002000000000002000000020001002000002001010100000020001120042400060800008202002000288110001800008000000000008000000002040400821 +00000000000000000000000000001002000002000010000000000009000040400020000008000000000000100000000008000000000000000000000000000020 +00000000000000000000000010001002000002000010140000020009100040400020004008002000400000102000000008000000000000000201000000000020 +000000000000000000000000100010020000028044103400004a0009100040400820004008002000400000102000000008002004000000000201000000000020 +000000000000000000000000100010020000028044103400004a000910005040082001400800200040000210a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c002010000000000400000008001000000004000000000000000010 +8000000000001000000000800004000020000010000010000490000000000040002000000c002010000000000400000008001000000004000000000000000010 +8000000000001000000000800004000020000010000010000490000000000040002000000c002018000000000400000008001000000004000000000000000010 47 P(OCC(O)C(O)C(O)CN1C2=C(C=C(C(=C2)C)C)N=C2C(=O)NC(=O)N=C12)(O)(O)=O -00000000000000000000008000000040000000800200000004804010001000400028000008000004001200000000000008000000000005000022000000000000 -000000404000000000004080000000402000008002300084048040108010004000680100080020040012000000000000880010c0000005000122404000000000 -0a0000404000400800004080000000422004008082340084048040108010004004680100080020050012000000020000c80010c800010d000122c04008001001 -0a0801414000400800004082040800422004008082340084048040108010004004680100080020050012000004022000ca0010c800014d020122c04008101003 +0000000c000000000000000010000040000000800200000004000000001000400028000008000004001200000400000008000000000005000002000000000010 +0000000c000000000001000010000040200101900200000404000000801000400028000008002084011600000400080008000000001407000102400000040010 +0880000c11000000000500011004044020011190020400040400000090100040082800010800a084113600002400080008000000001407020142400000040010 +0880000c11000000000500031014054020811191020400040408300090104050082800018800a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c0000002000000900110000000000000000000000000000000000000000000001000 +000000000000000000000000000110080000000100200040001000080000c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b000001001000000004800000800004000000000010040080010000020000000000000004400408000000000000 -0000202000040000208002000004040081014b0000010010011000048000008000244060000000100c3080010680820000404000001004401408000000020000 -0040202000040000608002000004044081094b0000010210011802848010008000254060200000100c3080010688820000486000221004411418000000020000 -0040602000440040638002000004044081094b2000090214011802848010008020254060600000100d70800106888208004c6000221004411418000080020000 +0000a00000000000200002000014000080010200000000000000000c8000100000040000000000100000c0004000400000000000000104400400000000000000 +0000b04020800084600002080014204880210200001000001401000c8050100000050800000802100000c0004080400000000000040104400400000000000000 +1000b04020c004c4600002490014204881210200001101003c01000c8050120000050900000a02140100c0204080480800000000040104400400000000010000 +1002b04020c004c460000249001420488121020220110100bc01000d8050130000050901000a42140900c02040804a0800410002040144400604800000010000 51 OC(C1C(C)C2NC1C=C1NC(C=C3NC(=CC4NC(=C2)C(C)C4CCC(O)=O)C(CCC(O)=O)C3C)=C(C=C)C1C)CCC=C(CCC=C(CC/C=C(/C)\C)C)C -80002000001040000000000000000002000007000600000000000000000040008100000000800010080000111000000000000000010285000002000000000020 -808020000210400010000080000000020000070006a00800000204100300420a8100000040801010080000311020082000000080110285060042030000064020 -808020080210c0c2100400800080000200000f0186f00800000304101300428ac100100040a230300801013130600820000002801102851600420b0005064020 -808020890310c0c310441080049c410280000f0186f00941000304101300428bc900100440a2b030080109b130600920100043801922851600428f00050e4460 +00002000001040000000000000000002000006000600400000000008401040000000200000000010000000141000040000000000010085000002000000000020 +018020148011400000000000004000220120860046046101800200084010400200002108002018100000081410000410290000000100b5000002000080000020 +418020168011465000200000004000320122c6004604610180423088401042020000212880211a110020481450000450290004043100b5000002210082081020 +41c020168111465000a03000005040328122c600461c6101805230884010c2020400612888319a1101204814500004d0a90004843140bd001022211082085028 52 P(OCC=C(CO)C)(OP(O)(O)=O)(O)=O 00008000000000000000000000000000000002000000000000000000000000400020000008000000000100100000000008000004000000010020000000000020 00408000000000000000000008000000000002000000000000000000000200400020004008004000010100900000002008000004000000010020000000000020 0040800000000000000000000800002000000200000000000000000000020040002000c008004000010100900040002018000004000000110020002000000020 -0040800000000000000000000820002000000200020000000010000800020040002000c008004000010100900040002018000004000000110020002000000020 +0040800000000000000000000800002000000200020000002010000800020040002000c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a0208002000000400011000004014000000000000000000011004000108022100000120400800004000000000010000000 +000020040000000002000000080020a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a000000000000 -0080000004100000000000000000040000000000000022004000000200024000000000000000001000008001000020000000000000400400010a000000000000 -0080000004100000000000004000040000000000000022044000000200024000000400000000001000008001000020000000000000400400010a000000000000 +00008000040000000000000000000000000000000000200000000008000040000000000000000010000000000000200000000000000004000100040000000000 +00008000840000002000000000000000000000000000a02000000008000040000000000000804010000000000000200000000000080004000100040000000000 +00008001840000002000000000000000000000800000a02000000008000048000000000000804010000000000000200000400000080004000100040000010000 +00008001840000002000040000000000000000800000a02000000008000048000000000000804010000000000000200008400100080004000100040000010000 56 OC(C(CO)(C)C)C(O)=O 00000000000000000000000000008000000000000000000000004000000000000000000000000010000008000000200000000000000004000020000200000000 -00000000000000000000000000008000000000000000000000004000800000000000800000000010000008001000200000000000001004000020000200000000 -00000000000400000000000000008000000000000000000000004000800000000000800000000010000008001000200000000000001004000020000200000000 -00000000000400000000000000008000000000000000000000004000800000000000800000000010000008001000200000000000001004000020000200000000 +00000000000000000004000000008000000000080000000000004000800000000000000000000010000008001000200000000000000004000020000200000000 +00000000000000000004000000008000002000080000000000004000800000000000000000000010000008001000200000000000000004000020000200000000 +00000000000000000004000000008000002000080000000000004000800000000000000000000010000008001000200000000000000004000020000200000000 57 S1SCCC1CCCCC(=O)N -00000000040000000000000001000000200001000008000000000000000040000000000800000010080000000000020000000000000000000000000000000040 -00000080040002020000000001004000200001000008000002000000010040000002000800000010080000000000020000000000000102000010000000000040 -000000800c0002820000000001004000200001000008400002000000010040000002000800000010080000040000020000000000000112000410000000000040 -400000800c0002820000000001004000200001000008400002000000010040000002000800000010080100040000020004000000000112000410000000000040 +00000000040000000000000000000000200000000008000000000008001050000000000800000010000800000000000000000000000000000000000000000040 +02000000240000002000000000000000280000100008000000000008001050000004000800100010000800000000000000000000000000000000080000000040 +02000000240000042000000000000000a80000100008000000000208001050000004000800100010000800000000000004000100000008000020080000000040 +02000000240000042000000000000000a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a0242002400000800201000400c480002000008000000000004100420040000040000 -02000000000020020008000008001200000280050800000005000000000a0242003400800800201000400cc80002000008000004004004100420840000040000 -02000000000020020008000088001a00000280050800000805000000000a02c2003400801800201000400ec800020000080000040040041004208400800c0000 +00100000000000000000000000001000000000010800000004000000010000400020000008000010004000000002000008000000200004000420000000000000 +00104000080000100001000000001204800000010800000005000000010012400020000028002010004004000002008008000000200004000420000000100000 +0010400408002010000100000000120490000003080000000508000001081240002000202800201000400400004201c008020000200004100420000040100000 +0810400c08002010000100000000120490000083080000000548000001081a40002000202800201000400400004201c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c02c000008008010000900200002000008000000000000010428000008001000 -000000006caa0400000000a20980400000020020080000010400020000010100c02e00000804901000090229000200000900050800000001052c0400080c1200 -000080006caa8402000208e289804000000200200800840104a0020100254100c02e0000080490100009023b040200002900470800000001072e1c10080c1200 -000080006cea8402000208e299804000000200204805840584a0020300a54140d02e0010080490100049023b0402000a2900470800000101072e1c10080c1220 +00100000040004088000000200000000000200200800000100000200000001004028000008000014800900200002800008000000200000010428020008000000 +0010000004000408a000008a8880000408020020880002810000020000809120402900003800001482090220000280010800040060002011042c020008000000 +409022400600046ce000008a88a20014090200228800028100080200008891204129008038004814925902204002a0010801044260002011042c020028008000 +409122400600046ce008008a8ca2001419020022880002810008120800889130412910803c004814d3590a224002a0010a01844270082011042e020028008080 62 O1C([N+]2C=C(C(=O)N)C=CC=2)C(O)C(O)C1CO -00000000040000000000000201000000000000000800000000000000000000008004000000008010000800200002000000000000000400000428000000000000 -00000000242a0000000000020100000000000000080000040000000000000000800400000004901000080029000200000100000000040000042c000000000200 -00000000242a00020000080201000000000000000800000400a00001000040008004000000049010000800290002000001000000000400000c2c0c1000000200 -00000000246a00020000080201000000000000000800000400a000010000400080040000000490100008002d0002000001000000800400000c2c0c1000000200 +00000000040000088000000200000000000000000800000000000000000000000000000000000010000800200002800000000000200400000428000000000000 +000000000400000c800000020008000008020000080002000000000000809000000100000000001000080020000280000000000060040010042c000000000000 +000042000400002c80000002000a000008020000081002000000000000809000000100800000481000080020000280000001000060040010042c000000000000 +000042000400102c81000002000a000008020000081002000000100000809000000100800000481000080820000280000001000060040010042c000000000000 63 O=C(CCC(O)=O)C1C(C(O)=O)=CC=CC=1 -00002000000000000000000000000000000001010000000004000000000000400000000000000010004000000002000000000000000004000000000000000000 -00002000000000000000000000000200000001010000000005000001000000400000000000000010004104000002000000030000000004000000020000000000 -00002000000020000000000000400200000001010000000005000001002000400008000000400010004104000002000000030000000004000000030004000010 -00002000000020008000000000400200000001010000000005000001002000400008000000400018004104000002000000030000000004000000030104000010 +00002000000000000000000000000000000000010000000004000008000000000000000000000010004000000002000000000000000004000000000000000000 +0000200000000000000000000000020000000001000000008500000800000000000004000040001008410400000a000000000000000004000000000000000000 +804020000000200000000000000002000000000100000001a500000800200001000004000040001008410400000a000000008000000004000000000000000000 +804020000000200000000000000002000000000100000001a500000800200001000004000040001008410400002a000000008000400004004000000000000000 64 OC(=O)CC(=O)C(O)=O -00002000000000000000000000002000000000000020000000000000010000000000000000000010000000000000000000000000000004000000000000000000 -00002000000000000000008000002000000000000020000000000000010000000000000000000010000000000040000000000000000004000000000004000200 -00002000040000000000008000002000000000000020000000000000010000000000000000000010000000000040000000000000000004000000000004000200 -00002000040000000000008000002000000000000020000000000000010000000000000000000010000000000040000000000000000004000000000004000200 +00002000000000000000000000002000000000000020000000000000000001000000000000000010000000000000000000000000000004000000000000000000 +00002000000000000000008000002000000000000020000000000000000001000000000000100010000000000040000000000000000004000000000004000000 +00002000000000000000008000002000000000000020000000000000000001000000000000100010000000000040020000000000000004000000000004000000 +00002000000000000000008000002000000000000020000000000000000001000000000000100010000000000040020000000000000004000000000004000000 65 OC(=O)CCCCCCCCCCCCCCC -00002000000000000000000000000000000001000010000000000000000040000000010000000010000000000000000000000000000004000000000000000000 -00002000000000000000000000000000000001000010000000000000010060000000010000000010800000000210000000000000000004000000020000000000 -00002000000000000000000000020000001001000010000000800000010460000000010000020010880000000210000000000000000004000000020000000000 -00002000000000000000000000020000401001000010004000800000010460810000010000020010880000400210000200000000000004000000020000000000 +00002000000000000000000000000000000000000010000000000008000040000000010000000010000000000000000000000000000004000000000000000000 +00002000000000000000000000000000000000000010000080000008000060000000010000100010800000000200000000000000000004000000000000000100 +00002000000000000000000000220040000000000010000080800008000060000000010000120010800000000200000000000000000004000000000400000100 +00002000000000000000000000220040000000004010000080c00008000060110000012000120010800000400200000000000000000004000000000400000100 66 OC(C1=CC=CC=C1)CN -00040000000000100000000000000000000000000000000000000000000000000000000000000000004000000002000000000100000004000008000000000040 -00040000000000100000006000000000000000000008000001000000000000000000000000000080004000000002000000000100000004800008000040000040 -00040000000000100080006000090000000000000008000001000000000000000000200000000080004000000402000000000100000004800008000040000040 -00040000000000100080006000090000000000000008000001000000000000000000200000000080004000000402000000000100000004800008000040000040 +00040000000000100000000000000000000000000000000000000000000000000800000000000000004000000002040000000000000004000008000000000000 +00040000010000100000004000000000000000000000040021000000000000000800000000000800004000000002040000000000000044000008000000000000 +00040000010000100080004000000000000000000000040023000000000000000800000000000800004000000002040000000000020044000008000001002000 +00040000010000100080004000000000000000000000040023000000000000000800000000000800004000000002040000000000020044000008000001002000 67 P(OCCN)(O)(O)=O 00000000000000100000000000001000000000000000000000000100000000400020000008000000000000000000000008000000000000000000000000000000 @@ -403,9 +403,9 @@ P(OCCN)(O)(O)=O 68 OC(=O)CC 00002000000000000000000000000002000000000010000000000000000000000000000000000010000000000000000000000000000004000000000000000000 -00002000000000000000000000000002000000000010000000000000000000000000000080000010000000000000000000000000000004000000000000000000 -00002000000000000000000000000002000000000010000000000000000000000000000080000010000000000000000000000000000004000000000000000000 -00002000000000000000000000000002000000000010000000000000000000000000000080000010000000000000000000000000000004000000000000000000 +00002000000000000000000000000002000000000010000000000000000000000000000000000010000000000000000000000000000004000000001000000000 +00002000000000000000000000000002000000000010000000000000000000000000000000000010000000000000000000000000000004000000001000000000 +00002000000000000000000000000002000000000010000000000000000000000000000000000010000000000000000000000000000004000000001000000000 69 N1=CC=CC=C1 00000000000000000000000000000000000000001000000000000000000000020000000000010000000000000002000000000000000000000000000000000000 @@ -414,1270 +414,1270 @@ N1=CC=CC=C1 00000000000002000000804000000000000000001000000000001000000000020000000000050000000000000002000000000000000000000000000000400000 70 OC1(CC(O)C(O)C(O)C1)C(O)=O -00000000000000000000000000000000000000000800000000000000000000800000000000000010000000000000400040000000800104020400000000000000 -00200000000000000000000000000000000220000800000000048000000400800000000000000010000000000000400040001000800104020400000000000000 -00200000200000000000000020000000000220000800000000048000000400800000000010000010000000000000400040001000800104020410001000000000 -00200000200000000000000020000000000220000800000000048000000400800000000014000010000000000000400040001000800104020410001000000000 +00000000000000000000000000000000000000000800000000000000040000000000000000000010000000000000400000000000800104020400000000000000 +00000000000008000000000000000000000400000800000000080000040000000200000000000010000000000000400000000000800104020401000000000000 +00001000000008000000008000000000000400000800000000080000040000000200002000000010000000000000400000000000800184020401000000000000 +00081000000008000000008000000000000400000800000000080000040000000200002000000010000000000000400000000000800184020401000000000000 71 S(CC(N)C(O)=O)CC(O)=O -00002000040000000000000000000000000000100000000000000002000000000000000000000010000000001000200000000000000004000000000200000000 -00002000040000000040000010000000000002108000000000000002000200000000000000000010100000001000200000000000000004000000000200000000 -00002000040000000040000010000000000002108000000000000002000200000000000000000010110000001000200000000000000004800400000200000000 -00002000040000000040000010000000000002108000000000000002000200000000000000000010110000001000200000000008000004800400000200000000 +000020000400000000c0000000000000000000000000000000000000000000000000000000000010000000000000200000000000000004000000040200000000 +000020008400100000c0000000000000000020004000000000020000000000000000000000000010000000000000240000000000000004000000040200000000 +000020008400100000c0000000002000000020004080000000020000000000000000000000000010000000000000240000000000000004000004040200000000 +000020008400100000c0000000002000000220004080000000020000000000000000000000000010000000000000240000000000000004000004040200000000 72 [Fe+3].OC(=O)CC1(C2[N-]C(=CC3=NC(=CC4[N-]C(C=C5[N-]C(C=2)C(CCC(O)=O)C5CC(O)=O)=C(CCC(O)=O)C4CC(O)=O)C(CC(O)=O)(C)C3CCC(O)=O)C1CCC(O)=O)C -0000200040000000000000000000020a841001404000080000000000001000000100001002020010080800000020001000080000400005040002000000000000 -0000a00040000001004000508000022ac71009504220880101000200001000010100001012026010080840200820009800c88000400005068002020000000000 -2008a0084000002100408050c0010a2ac714195442a88801010802000410080121400010120260100908c0700820089a00c88000440005268822821200000000 -2008a0084000102101408450c0010a6ac7dc195442a8980101480a00041008012140201012226010094ac0780830089a20c88008440005268832821200008100 +00002010000000001000000000000002801000004020080000000008401800000000001000020010000100000000001000080000400005000800000040000000 +0000a05400000001500100000080002284100004502008008000000841180006800020180102281010010e000810001000088000410005000810000050000080 +0000a05400140001520140200280202a94100046502018008000000841dc0006800060580182281012010e014810881200088600450007008810000050014080 +0004a05400140001520148200280202a9490804658a31800a000002841dc0006c00260780982281012510f0148109c1200088600470007028810000050054089 73 OC(=O)CCC=O -00002000000000000000000000000000000001000000000000000000000040000000000000000010000080000000000000000000000006000000000000000000 -00002000000000000000000800000000000001000000000000000000000040000000000000004010000080000000000000000000000006008000020000000000 -00002000000000000000000800000000000001000000000000000000008040000000000000004010000080000000000000000000000006008000020000000000 -00002000000000000000000800000000000001000000000000000000008040000000000000004010000080000000000000000000000006008000020000000000 +00002000000000000000000000000000000000000000000000000008000040000000000000000010000080000000000000000000000006000000000000000000 +00002000000000000000000000000000000000000000000080000008000040000000000080000010000080000000000000000002000006008000000000000000 +00002000000000000000000000000000000000000000000080000008400040000000000080000010000080000000000000000002000006008000000000000000 +00002000000000000000000000000000000000000000000080000008400040000000000080000010000080000000000000000002000006008000000000000000 74 S1CCCC1 00000000000000000000000000000000000000000000000000000000000000000080000800000000000000000000000000000000000000000000000000000400 00000000000000000800000000000000000100000000000000000000000000000080000800000000000000000000000000020000000000000000000000000400 -00000000000000000800000000000000000100000000000000000000000000000080000800000000000000000000000000020000000008000000000000000400 -00000000000000000800000000000000000100000000000000000000000000000080000800000000000000000000000000020000000008000000000000000400 +00000000000000000800000000000000000100000000000000000000000000000080000800000000000000000000000000020000000000000000000004000400 +00000000000000000800000000000000000100000000000000000000000000000080000800000000000000000000000000020000000000000000000004000400 75 S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OCC1OC(N2C3C(=C(N=CN=3)N)N=C2)C(O)C1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)C=C(CC(O)=O)C -0000200000000400000000000000a00000020300080020010400400080010140442c0000080000108001001000000c008800800002000401042800020c001000 -0000202840808400020000a888c0e00000020300080420018414400082030540442c4000080012108001001800000c008800840802004401052800020c0c1800 -0000a02854808400020200a888c0e00000020300080620418414408082030544442c5000185212108003001a44000c40c800c70c42884401052a00220c0c3800 -0200a02874808500820280a888c0e5020002030008272041a4144088c6430544442d5001185212108003001a44200c40c800c70c63884401052a00a20c0c3802 +0010a00000000400000000000000a00000020200080020010000400880001140442800000800001480010030000004008800800020000481042002020c000000 +0090a04000008400221000808880a00400820208080020810800401881821160c42c40001a00001582010030000024018800840020006489042002020c000800 +2090a060120084402210088088a0a414018206080a02228108084018a1821160c42c59401a00001582010031008024118808840220086489042202422c000810 +2090a068120084402210088088a0a434018606080a22228108084618a1821170cd2c59409e0001958a05203100842411880884022108648d042202622c102990 76 O(C1C(=O)C(CC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CC/C=C(/C)\C)C)C)C)C)C)C)C)=C(C)C(=O)C=1OC)C -00000000000400000000000012020008000003000200000000000000000040000100000000000000021000100000000000000000000000000000000000000020 -00800000000440000000008012020208000003000208800000020000000052020100000001200000021000900000000000200000000000000000000000000020 -808000000004400000050080128202080004030006088000000200001000530201000000012000010210009000000000002002000a0000000000400000004020 -80a00001000440000005108012820208000483804608810000020000500053020100000001208001021000b000000000002022080a0000000000440001204020 +00000000080400000000000010020000000002000200000000000008000040000100004000000000001000100000000000001000000000000000000000000020 +008000000805000000000040100200000000020002002009000200080000400201000040000000000010001000040000000010000000000000001040c0200020 +408000000805000000200040100a00000000030002002009020204280000420201100040000000000010401000040000000010003000040000001040c0200020 +408000001805000000202040101a400000000300421020492242242800004202011000400000000001104010000400000002100030000400002010c0c0200020 77 P(OCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CC/C=C(/C)\C)C)C)C)C)C)C)C)C)C)C)(O)(O)=O -00008000000000000000000000000000000003000200000000000000000040400020000008000000000000100000000008000000000000000000000000000020 -00808000000040000000008000000000000003000200000000020000000042420020000008006000010000100000020008000000000000000000000000000020 -80808000000040200004008000a00000000003000600000000020040000042420020000008006000010000100000020008000200000000000000000000004020 -80818201008040200004108000a0000000000300060001000002004000004242002002000800e000010000100000020008000200000000000000040001004020 +00008000000000000000000000000000000002000200000000000008000040400020000008000000000000100000000008000000000000000000000000000020 +00808000000100000000000000000000000002000200000100020008000040420020000008006000010000100000020008000000000000000000000080000020 +40808000000100000020000000000000000002000200000108020148000042420020000008006000010040100000020008000000300000000000000080002020 +40808000000100000020200000104000000002080210000108020148000042420020000008006004010040140000020008000000300000000020000080022020 78 P(OCC(O)C(O)C(=O)COP(O)(O)=O)(O)(O)=O -00400200000000000000000000000000000000000000000004004010000000400020000008000010000000000000000008000000000004000000000000000000 -00400200000000000000000000400000000000000020000004004010000000408020410008002030000000000000000008000040000004000000000000000000 -00400200000000000000000000400000000000000120000084204010000000408420410208802030000001000000000008000040000004000000000000000000 -00400200000000000000000000400000000000000120000084604010000000408420410208802030000001000000000088010240000014000000000000000000 +00000000000000000000000000000000000000000000000004000000000000400020000008000010000000000400000008000000000004020000000000000010 +0000000000000000800000000000000022000010000000000400000000000040002000000c002010000000000600000008000000000004020000080000000010 +000000004000100080000000000400002200001000000000040000000000004000a210000c002010000000000600000008000200000004020000080000000010 +00000000c000100080000000008400002200001000000040040000000000004000a210000c002010000100000600000008000200000004120000080000000010 79 N1C2(C3C(C1CC1C2=CC=CC=1)=CC=CC=3)C -40000100000000000008000000000000800000000000000000040000000010000000000000000000404040000002000000000000000000000000000000000000 -40000100000020000008000000000002800000000000000001040000000030040000000000000000404040000002000000000000100400820000000180000000 -500009000000200000088000800000028000010000000400010400000400304400000000000000004040400001320000000000001044008200000001a0008000 -500009000000200000088008800020028000050000000400010400080400304400000800000000004040400201320000000000801044088200000001a0008000 +00000100000004000000000000000000800000000000000000040020000010000000000000000000004040000002000000000000000000000000000000000000 +00000100000044000000000000000002800200000000000001044020000010002000000002000001004040000202000000000400000400800000000000000000 +00000100000044180000800008000002840200000000000001044020000050102000000002020001006040000222000000000400000c01804200000000800000 +0000010000004518020080000800000284020400004000000104402000005010200000000a020001006040000222001000000400000c01804200000000a00000 80 OC(=O)C(N)(C1=CC=C(C(O)=O)C=C1)C -80000000000020000000000001008000000000010000000000000000000000000000000000000010004000002000000000020000000004000008000000000000 -80008010000020000000000081008200000000012000000000000010000000000000000000000010004000002000400000020000000004040008000000000000 -80008010000020500000000081008200000000012000000008000010000000000000000000000010004000002040400000020000008004040008000000000000 -80008010000020500000000081008200000000012000000008000010000000000000000800000010004000002040420000020000008004040028000000000000 +80000000000020080000000000008000000000010000000000000000000000000000000000000010004000002000000000020000000004000008000000000000 +80000000000020080010000000008000000000030000000400000010000000000000000000002010004002002000400008020000000004000008000000000000 +800000000000204840100000000080000000000300000004000000100000000000000000000020100a4002002000400008420000000004000008000000000000 +800000000010204840100000000080000000000300000004000020100000000000000000000020100a4002002000400008420000000004000048000000000000 81 OC(C1=CC(OC)=C(O)C=C1)CN -00040000000400100000000000000000000000000000000000000000000000000100000000000400200000000000000000000100000005000408000000000040 -00440000000400100000000000000000000400000000008000000000000000200120000000000400200000000000001000000100000005800408000040000040 -40440000000400100000000000000000000400000100008000008000000008200120000000100400200000000000001400100100000005800408000040000040 -404400000004001000000000000000000004000001000080000080000000082001300000001004002000000000000014001001000000058004080000c0000040 +00040000000400100000000000000000000000000000000000000000000000000900000000000400200000000000040000000000000005000408000000000000 +00040004000400100000000000000100040400000000000000000000000000000900000080000c00200000000000041000000000000045000408000040000000 +00040004000400100000000020000100040408000000000001000000000000000900000080000c00200000201000041000000000001045400408000040000000 +00040004000400110000000020000100040408000000000001000000000200000900000080000c00200000201000041000000000001045400408000040000000 82 O=C1NC2CC3C(=CC)C(N)(C=2C=C1)CC(C)=C3 -0000800000000000400000000000000200020000021000000000000000000000000000000000440000104000008000000800000000080003000a000000000000 -0020801000000000402000008000000200120000021000200000000100400000040000000000440000104000088000000800000000080013000a010000000104 -00208010000000004020000080000002001200010290c02008000001004000800400000020004410001040020880020008000010000c0013000a410000000104 -00208010000000404020000080000002001200010290c02208040801004000800400000020004410001048020880020008000010000c0013000a410000000104 +0000800800000000000000000000000200000000021000000000000000000000000000000000440000104000008000000800000000080003000a000400000000 +0001800800000000000000040000000200100000021000200000028100000000000000000000440000184000008490000800000000080013000a000400000100 +0001800800000000010000040000000200100000021000200010028101000880100000000000451000184000008490004800000000080313000a000400000100 +0001800800000000010000840000000200100000025000200010628101000c80100000000000451010184000008490004800000000080313000a000400000100 83 S1C(C)(C)C(C(O)=O)NC1C(NC(=O)CC1=CC=CC=C1)C(=O)NCC1=CC=CC=C1 -00000000000000040000000000000002a00004100000000000004000808020000000000000000010004000000102000000000080030004000008000000000000 -00004000000000040000004000000002a01006120000020001004004808020000100000000000030004000044142000000000480030004000908000000000800 -00004002000002040080104080000002a0100e122100020001004004808020000100000000400030084002044142a0000100048003081c000908000000000800 -0000400210000a040080104080000002a0100e1221000300010040048080200001011000c0400030084002044142a0000100048003081c20090a000001000800 +00008000001000000000000040000012a00006100000000000004000800010000000000000000010014000000102000000000000000004000008000000000000 +00408000021000000000004040008412a00816180000800001004004800010000800000000010010014100040102000000000000000004000108400000010000 +00408000021000000080004040008412a008165800009000010848048000500008000000000100100941a0040102020201000000100004000108400100019000 +0040c00012102000008000404000841aa008165800089000010848248008520008000000000100180941a00401020a0201000000100004000108400100019000 84 IC1CNC(=O)NC1=O -00000200000000000000000000000000000000000000000000000000000000000000000000000100001000000000000000100100000000000002000110000000 -00000200000000040000000000000000000000000000000000000000000000200000000000400100001000000000000000101100408000000002000110000000 -00000200000000040000000000000000000000000000000000000000000000200000000000400100001000100002000000101100408000020002000110000000 -00000200000000040000000000000000000000000000000000000000000000200000000000400100001000100002000000101100408000020002000110000000 +00000200000001000000000000000000200000000000000000000000080000000000000000000000001000000000000000100000000000000002000100000000 +00000200000021000000000000000000240000000000000000000000080000000000000000800000001000000000008000100800000000000002000300000000 +00000200000021000000000000000000240000000000000000014000080000000000000000800000001000000000008000100800000000040002000302000000 +00000200000021000000000000000000240000000000000000014000080000000000000000800000001000000000008000100800000000040002000302000000 85 FC1=CN(CC(N)C(O)=O)C(=O)NC1=O -00020000040000000000008104000000000000000000000000080002000000000020000000000010001000000000200000000000200004000002000000000000 -00020000040000000000008104100000000000000000000001080002000200000020000000000010001001000000200800000000308004000002002000000008 -00020000040000000000008105100000000000080000008001080043000200000020000000000010001001000000200804000040388004000002002000000008 -00020000040000000000008105100000002000080000008001080043000200000020000000004010001001000000200804000040388104000002002000000008 +00020004040000000000000004000800000000000000000000000000000000000020000000000010001000000000200000000000200004020002040000000000 +00020004840000000000000004080800000080004000000000000000000000000020000000000010003800000100240000000000200004020002040100000000 +00020004840010004000000004080800000080004000000000000000000000000060000010000010003800000100240010040000204004020002040100000000 +00020004840010004000200004080800000080004000000000000000004000000060000010000010003800000100240010040000204044020002040100000000 86 FC(F)(F)C(=O)C(NC(=O)C)CC1=CC=CC=C1 -80000000000001000000000000000002000002000000000000004000002000000000000000200010006000000002000800000000000000000008000000000000 -80040000000001040000004000000012200002010000000001004000002000000008000400200010006000000002000800000000000000020108000000000000 -8006010000004104008000400000001220000201000000000100400000200000000800040020001000600000000210080100000000000002010a010000000000 -8006010000004104008000400000001220000201000000000100400000200000000800040020001004600000000210080100000000000002010a010000000101 +00000000000011000000000000000002000002000000000000004000002000000000000000200010006000000002000800000000000000000008000000000000 +00040000000011040000004000000002200002000000000121204000002000000800000400200010006000000002000800000000000000000108000000000000 +00040000000051040080004000000002200002000000000121204040002000000800000500200010006000200002000801000000000000000118000000000000 +00040000000051040080004000000002200002000000000121204040002000000800000500200012086000200002000801000000000000000918000000000000 87 O=C1N(CCC)C(=O)N(CCC)C2N=C(NC1=2)C1CCCC1 -00000000000000004000008000000000000000000010001000001000001000000080010000200000001000000000020000000000000000004022000000000000 -00001008002000004000488000000000001200000012011000001000001000000080010000244000001008000000020000000080010000004022000000000000 -00001008002000005002488000040000001200000012011000809000009008010080010000244004001008000008020000000080010004004022000010000008 -000010081020000050024880000440000012000000120110008090000090080100800100002440048010088000480203000000800100040040a2000010000008 +00000008000000000000000000008000000000000418000000001000001010000080010200200000001000000000000000000080000000000002000000000000 +0000001810000000000000001400800000400000041d000000401008001010000080010a00200004401000000000000000000080400000800002000000000000 +0000001810000000002000041400800000400000241d000004401008001010000080010a00200104641001000100000020002080601000800002000000000400 +0000011810000000002000841401800000400100241d000004421008001010000080010a00200104641001090100000420002080601000804202000000000400 88 ClC1C(C2=NC(C(=O)N(C(CC)C)C)=CC3C2=CC=CC=3)=CC=CC=1 -01000000000000000001020000000042000002800010000000400200011000000000000000000010004000000002000000000000000001000000000000008100 -010000000020000000010200000000f2018202800010001009400200011400000000000002000010004000200002000000000000080001000000000000008100 -010000040020003000010200020010f201820280009002100d400200011400002000000002000010004000240102000200000000180001000000000000408100 -010000040020003000210200060010f201820280009002100d500a00011400002000004002000010004002240102000200000080580003000000000000408100 +01000000400000000001020000000002000002800010000000400200011000000000000000000010004000000002400000000000000001000000000000008000 +010000004000000000010200000000220082428000100010014002000114020000000000020000100c4000000002480000000000000041000000200000008000 +41000004400000200801020040000022008243800010001001400200015c020001000000028000100c4000000182480000000000000041000000200080488020 +41000004400880200901020040000022008243800010001001400200015c020001000000028000100c40000001c2490000000000000041000200200080c88020 89 S(=O)(=O)(NCC(O)CNC(=O)C(NC(=O)C1=CC=NC=C1)CC(C)C)C1=CC=C(OC2=CC=CC=C2)C=C1 -8000000000010000000080000100c002008002001000000000000000800000020000800000810050006004000002000000000000020004000008000000000000 -8400001100010200000080400502c00210a002001000010201020110800200120003800000854050026804400002008000000080020004040008000000000000 -8400005100010210008084400502c00210a802011020410309020110c00a00120003808000855950026a0440002220840000048002000404000c000000080000 -8400005340010210028084400522c00210a802011021410309020111c00a00120003888000855950026a04600022208400000d8003000404000c200000082000 +0000800000001008000080000010c002000002001000000000000000800010020000080000810050006004000002000000000000000004000008000000000000 +4000801000001208000080400012c002150012009000100a0100000080001012000108000081405002f044400016000440000000000004040008000002000000 +4000811040001219008080440012d002150012029000100a010000008000101280010800009148500af844400416801540100000000014040008020402000000 +4000819040201219008080440832d022150012029000100a11004080820010128001180000914c500af84440041680154010040000091444000c020402040000 90 O(CCCCCCCCCCCCCCCC)CC(OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CO -00000001002000100000000000009000000001000010000000004000000040000000010000000010000000000010000000000004000010000020000000000000 -00000001002010100000080001009000000001000010000020104000000060000000010000002019c0000000021000000001000c000010000020000000010008 -0000000100a0181010400804010090000000090000108000209040000004604000102101040a2019c0000600021000000041000c000010000020000000010008 -0008041500a018101440880c11009000010009000010800020904024000460c000102121042a201bc0000648021000024041000c000010000020208000210208 +00000001002000100000000000009000000000000010000000000008000040000000010000000010000000000010000000000004000010000020000000000010 +00000001202010100000040010009000000000000010000020100008000060000000010000002015c0000100021000000000000d000010000020000000000018 +0000400120a018100040040410209000000000000010800020980008000060410000010004422015c0000104021080000080000d000010000021800020000018 +0000401560a01810004004041020b000010000000030800020d80028000061518000010024622017c0000144021080000080400d010010480069810020000018 91 P(OCC[N+](C)(C)C)(OCC(OC)COCCCCCCCCCCCCCCCCCC)([O-])=O -00000000000400100000000000001000000000200010004000004200000041000020010008000000000000000010000000000000000000000000000000001000 -00200000000411100000080000001000000000200030004120404200000061000020010008000000800080000210040000000000000000000000040000011000 -00200000000419101040080000401000000008200030004120c04200000461000024010008020000800084000210040000000000008000000000040040011040 -00200000000419101040080000401000040008220030004120c442200004618008240100080200028000844802100c0200000000008040000000040040011240 +00000000000400100000000000001000000000200010004000000200000041000020010008000000000000000010000000000000000000000000000000001010 +00000000000410100010000000001100000000200030004120400200000061000020010008000004800081800210000000000002000000000000000000005010 +00000004000418100050000000201100000002200830004120c20200000061000020030009020004800081800210000000000002000000001001000060005010 +00000004000418100058000000201100000002200a30004120c20222000461100020030829020006800081c40290200000000002000000001001000060005010 92 OC(C1NC(=O)C(C(C)C)NC(=O)CCCOC2=CC=C(C=C2)C1)CNCCC(C)C -00000000000002000000000000004000002006000002240000004000000010000080808100800000005040010008000000008100000004000008000000000000 -0285000000041200000010000100c0000020060000022400000040000000104078808081008080003050c0010008001000009100040004000008000800800001 -0285800000041340400210000100c00000200600000224008000400100085040788080850080a0013051c0090008001000009104040024081028000800800001 -0285800000041340500210880100c0000020160000022417800040c100085040788080850080a0133051c0090c08001000009104040024081028000800800401 +00000000040002000000100000104000002006000000200000004008080010000080000000000000005040000008040000008000000004000008000000000000 +8201000004000200000210081010480000200600100020040020400808001000208000004000200000d04008000804100400c000000004000028001010000001 +8a010100040002000002104810104800003086001000a00400a0400808001000208000804100200040d04008000804900c04c804000004000028001010002041 +8a0181008400020000021048181048000030c6001000a00400a040080800100d208000a05100200040d04009000804900c04c904000004100128009010802041 93 OC(=O)CCCCCCC1C(NCCCCCCC)CCC1 -00002000000000000000000000000040000001000010200000000000000040000080010040000010080000000000020000100000000004000000000000000000 -00002080400000000000000000000040040001000010200010000000010060004080010040000010880880000210020000110001000104000000020000000000 -00002080400000000000000080020040045001000110200010000000030460004080010040020010882880100210020000110081000106080000220080100000 -0000208040000000000000808002004044d001000114200012000110030464024080010240020010882880100210020000112089008106080000220080100000 +00002000800000008000000000000000100000000010200000000008001050000080010000000010000000000000000000000000000004000000000000000000 +0000200080200000800000000080000010000000001020009000000800107000408001000010001080000000020000000000000000200c000000000c00000100 +00002000802040008400020000a2004010400000021020009000000800107000508001100012001080000000020101200000800000200c000000000c00010100 +00002800802040008420028000a200401050000002102000900000080010700050801130011a041080000000060101200000800020200c000000000c00012100 94 O(O)C(CC=CCC)C=CC=CCC=CCC=CCCCC(O)=O -00002201002000000001000000000004000001000010000000000000000040000000000000000010000801010000000000000000000004000000008000000000 -04002201002000000001040000000004000001000010000020100800008040000000000000000011000801010010000040400008000004000000028000000108 -06202a0100a0000001010402000000040000010000108000601088c0008040400000000004080011000811010010000040400008000004000000028000000108 -06212a1500a0000001010402000000044100010000108000601088c100844040888000000408001100081501001000004040000800000400000802a000004108 +00002a01002000000001000000000004000000000010000000000008000040000000000000000010000801000000000000000000000004000000008000000000 +04002a010020000000010400100000040000000000100000e0100808008040000000000000000011000801000000000000400008000104000000008000000180 +06002a4100a0000001010402100000040000000002108000e0100808018040400000022004000011000811200000800000400008000104010000008000000180 +06002a5500a0000001010402100000040100000002108400e010080801844040000012300400009100081520000080010040400800010401000800800000c180 95 OC1C(CC=CCCCC(O)=O)C(C=CC(O)CCCC(O)C)C(O)C1 -00002001000000000000000020000004000003000000000000000000000040800000000000000010080080010000000000400000000004000402000000002000 -00002001000000000000048028000004100003000000000000100000000040842004000030000011080080010010000000400000110004000402020000022000 -00802801002020000000048028010004100003808000000141100000400040842214000030080011080080010010000000400000110004020c02020000062000 -00882a0100202000000005802c010404100413808000240141100001400040842214000030088811080080010010000000480000110004020c02020000062000 +00002001080000000000000020000004000002000000000000000008400040000000000000000010000080000000400000400000000044000400000000002000 +00002001088080000808000030800004100002000000020080100008400040010000000000000011000080000080400000400008000044010400001000202100 +00402001088280000808006030800004100002000000020080100008400040010000032000000011000088810080c0001840000a000044010420081000202100 +00402001088280000808006030800104100082000020060080300008400040010000033000000011000088810080c8091840000b000044010420081800202100 96 OC(CCCCCC=CCCCCCCCC)CC1=C(O)C=CC(O)=C1 -00000001000000000000800000000000000000000010001000000000000040000000010000000000202000010100000000000000000005000408000000000000 -02000001000000000000800400000000800000000010001000100800000060000000010200000001e02000010300000010000001040005000408000041000000 -02000001000000000000800400000010800000400010009000900800008460000000010200020009e02000010300000010000101040025040408000041090021 -02004001000000000000800440010010800200401010029000900800008461800000010200020049e02800010300040810000101040025042408000041090021 +00000001000000000000800000000000000000000010001000000008000040000000010000000000202000000100000000000000000005000408000000000000 +00000001000000000000800000000000800000000010001000100808000260000000010000100001e02000080300000010000000482005000408000040000000 +20002001080080000000800400200000800000000010201000900808000260000800010000120201e02000080340000010020100582005000408000040010000 +20002001080090000000800440210000800000080010201000d00908000261000800010004120201e02010080340040050020100582005000408000040010840 97 ClC1=C(CN)C=CC(Cl)=C1 00000004000000100000000000000000000000000000001000000000000000000000000000000000000000000000000400002000000001000008000000008000 -00000084000000101000000000000000100000000000001000000000000100000000000400000000000000400000000400002000000001400008000000008000 -0000008400000010101002000000000010000000000000100000000200010000000000040000000000000040000000040000a00000000140000800000000c000 -0000008400000010101002000000000010000000000000100000000200010000000000040000000000000040000000040000a00000000140000800000000c000 +0000000400000010100000000000000010000000000000100000000000010000000000040000000000000040000000040000200000000140000c000000008000 +0000000400000010100002000000000010000000000000100000000000010400000000040000000000000040000000040000a00000000140000c00000000a000 +0000000400000010100002000000000010000000000000100000000000010400000000040000000000000040000000040000a00000000140000c00000000a000 98 O=C(NC1CCC(C2NC(N)=NC=2)CC1)C1N2N(C(=O)N(C2=O)CC(C2=CC=CC=C2)C2=CC=CC=C2)CC(C)=C1 -8000000000000400400100001110000200020000020000000000008080000000002000000020001000580000008202000000010000000080002a000000040004 -80000400110004104301004011140202080a0000020810002110008280000000012020000020009000580101008203400000010000000080002a000000140004 -80040d001121041043812040111c0202080a0000020810002110008280000008012020800020009000584101008223c10000014000000a88002a400000340404 -80040d003121041043833040111c0202080a0002020811002110008280000008012022800020009000584101038223c10200114100010a8b002a44000034048c +0000000800000401000000001010000200020200060000000000008080001000082000000020001000581004008200000000000000000000000a000000000004 +000220080300040100000040101000020002020006000580010000a28000300008242000002000100058140420a202000000000000082000000a204000800144 +002228080300040106800040101000020002020016000580012000a28000300008242282002000100058142420a222000000408000082000000a244481850144 +002228082300040306800040101000020202022016040580012000a2800070008a242282002800100058942420a322000008408000482000000aa4c48185014c 99 BrC1=CC=C(S(=O)(=O)CCN2C(=O)N3N(CC=CC3C(=O)NCC3CCC(C(N)=N)CC3)C2=O)C=C1 -0000400004010a000001000041008000000028800000000000001000001000000600000000a00010005800000000020000000000001000800028000000000000 -1000408004010a00100100224100c200840029800200400000001008101000000701020000a08014025800000000020008000000001002800028000000141000 -1000408024810a00100100224100d300840029800200400040001108101000020701020000a2a014a2dc00040000020018000680101002800028000000141080 -1040408024810a00100100224100f304840029c00200402048001108111000030701020000a2a014a2dc100402000202180006a01010028000280000041c1080 +0000c00804000a00000000004000801000002e800008000000000080000010000000400000a00010005810000000000000000000001000000008000000080000 +0000c06806000a00140012204000801000042e8200080000000020a0000010000021420000a00010025810040000001001000000105000000008000000481102 +0000c16806000a001400d260400180140014ae8200080000000060a0000010000031420080a00010025818440220111001000000105000000408000000481102 +0000d16826000e401400d2604001a2140014ae8200480000000064a0000010080031420080a02010025818440220199001080000105000000408400000481106 100 O(CC1CCCCC1)C1=NC(NC2=CC=CC=C2)=NC2N=CNC1=2 -00000200000000080000000000002000000000800000001004000000001002004080000000000000004000000202020002000000001000000008000010000000 -0000020000000008000000400000621000000080020002100500008000d082004080000000004040004000040202020212002000001000200108800010000000 -010002008000000800800040000062100a404080020a02100500008000d282004480000010004048004010040202022212082400001100200108800010000040 -010002008000000800820040000063100a404080020a02100504008000d283025480000010004048004010040202422212082400001100240108900210080040 +0010020000000000000000000000a000000000800000000000000000001010004080000000000000004000008642000002000000001000000008000000000000 +0410020002100000000000400600a010000000800100000041000080001010004084000010040060004000008642000202000000001000200108002002000000 +0410020002140000408000410600a0100400008001820004510000800010104040840000100c0060004000008642402202000000001090210908006002400000 +041002804214000040a000410600a010040000a001920004510200800010114041840000100c0060004000008642402a02000001001090210908006002400000 101 P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCC=CCC=CCC=CCCCCC)COCCCCCCCCCCCCCCCC)([O-])=O -00000001002000100000000000009000000001200010004000004200000040000020010008000010000000000010000000000000000010000000000000001000 -00200001002011100000080001009000000001200030004120504200010060000020010008000011c00080000210040000010008000010000000000000011008 -0020000100a01910104008040102b001000809200030804120d1420001046040002401000c020011c000c4000210040000410108008010000000000040011008 -0020001701a01910905088041103b003050809200030804120d54220012460c0002401000c020013c000c4480210040200410108008110000000200040011208 +00000001002000100000000000009000000000200010004000000208000040000020010008000010000000000010000000000000000010000000000000001010 +00000001002010100010040000009100000000200030004120500288000060000020010008100015c00081800210000000000009000010000000000000001018 +0000000580a018100050040400229100000002200c30804320d0038800006040002001000d520015c00081800210000000800109000014000001000060001018 +0000001581a418100050040410239102010082210e30a04320d003a800016152002001092d520017c00081e00290000000800109000014400001000060001018 102 P(OC(C[N+](C)(C)C)CC(OC)CNC(=O)CCCCCCCCCCCCCCC)(O)([O-])=O -00008000000400100001000000001000000001200010000000000000800041000020810000000050000000000000800008000000000000000008000000001000 -00008020000480120001000000001010000001200010080000000000810861000020810000000050800000000200801008000000000000000008000028001020 -00088020000480120001000000021010000001200010080000800000810e610000a0810020020450800000000200801008000004000800000008000028001024 -00088020000480120001000000061010000001204010180000800000810e618104a0810020020450800000400200821208000004800800000008400028001224 +00008000000400100001000000101000000000200010000000000008800041000020010000000050000000000000800008000000000000000000000000001000 +00008040000480100001000000111010000000200010080000000018800061000020010000180050800000000200801008000002000000000000000008001010 +00008040000490100001000000b310100000002008100800008000188000610000200500029a0450800000000200809008000002008000000000000088001010 +00008040080490101001000000b310100000002008100c0040c000188000631100200500029a045280000040020080900c000002008008000000000088001010 103 OC(CCCC(O)=O)C=CC=CC=CC(O)CC=CCCCCC(O)=O -00002001000000000000000000000004000001000000000000000000000040000000000000000010000001010000000000400000000004000000000000000000 -00002001000000000000040000000004000001000000000000100000010040000000000000010011400001010050000040440004000004000000020800020000 -000020010000000a0000440400000004000001000420000000100000218040010000000400010011480401010050000040440004000804001001020800020000 -000020010000000a0000440500000004000013000420000008100008218040010080000420210011486401010050001040440804000804001001028880020000 +00002801000000000000000000000004000000000000000000000008000040000000000000000010000001000000000000400000000004000000000000000000 +000028010000000008000400000000040000000000000000c0100008000040000000004000110011400001000040000000410000000004010000000000000100 +001028010000001008004404200000440000000000000000c0100008008040000010004000150011400201000040000000410000000004014000000404800180 +001028018000001008004484a00000440000000000000000c0100008008040004010004020150011400201080040008000410440100404016000000504850180 104 P(OC1C(O)C(N2C3C(=C(N=CN=3)N)N=C2)OC1COP(OP(O)(O)=O)(O)=O)(O)(O)=O -0000000000000400000000000000000000020000080000010400000000010140402c000008000000800100000000000088000000000000010420000008001000 -0000000040800400020000a08880400000020000080000018400000000030540402c4000080010008001000000000020880004080000000105200000080c1000 -0000800840800400020200a08880400000020000080000018400008000030540402c4080080a10008001000244000020880046080000000105220020080c3000 -0000800840800400020200a0888040020002000408050001a400008040430540402c4081080a10008001000244000020880046080080000105220120080c3002 +00100000000004000000000000000000000200000800000100000000000001404028000008000004800100200000000088000000200000010420020008000000 +0090000000000400220000808880000400020000080000810800000000020160c028000018000004820100200000002188000400200020090420020008000000 +20900040020084402200008088a0001401020000080022810800000000020160c028098018000004820100200080002188080402200020090420020028000000 +20900040020084402200008088a0001401060000080022810800020000020170c128098098000104820100200084002188080402210020890420020028100080 105 OC(=O)CC(CCCCCC(O)=O)C(N)C -00002000040000000000000000000000000003000000000000000000000040000000000100000030000000010000000100000000000004000000000000000000 -02002000040000000000000000000000000003000000080000000000010040000000000100000030840000090010000100000000000004000000020000400000 -020020000401000000000000000000000010030000000a00000000000100420000000001000000308c8010090010000100000000000004000000020000400000 -020020000401000000000000000000000010030000000a00000000010100420000000003800000308c8010090010000100010002000004000000020000400000 +00002000040000000000000000000000000002000800000000000008000040000000000100000030000000000000000000000000000004000000000000000000 +00002000040000000000000000000000000002000800000080000808000040000000000100100030800800004000000000000000004004000000000000000100 +00002000040000000000000000000040000002000800000080000808000040800000800100100030800808004000000000000000004004000800200400000100 +00002800040000000000000000000040000002000800000080000808000040800010820100100030800808204000000000000000004004000800200400000100 106 OC1C(C(CC(=O)/C=C(/C)\C)C=O)C2(C)C(C3C(CC2)C2(C)C(C(C(OC(=O)C)CC2)(C)C(O)=O)CC=3)(C)C1 -00008800000000000000000400000000a0600200020000000000000400000080000000000000003000108000400802000000c880840004220400000000000400 -00008900010840000004000400840008a4600a00020012000000800402000882000000280000003000108000500802000040c8c0860824220400000000000408 -00008980012840008004000402842088a4600a000e001a082000800402000882000000280080003000908000500802000040c8c08e0824220500240801100408 -00008980013844008004008402843088a4600a020e001b082000a00602400882080000280080003009908000500802041040e8c08e08242205002c0801100408 +00008800001000000000000400000000806002000200000000000004000010000000000000000030201080004008400000008880800104220400000000080000 +0800890000180000000044040000a00080607a040202800001000004000010000008040800000030201280085008402000028c80800104220400000000080000 +0840890000180000004044040000a000a0607a0542068100050000040000100000280409100208302012800a7028402000028d88800144220400000000082040 +0c42990000180000004044040044a000a0607a454a068100050000045000100000280409300228302032800a7028402080128d88800144260420040000083040 107 O1C(N2C(=O)C=C(N)C=C2)C(O)C(O)C1CO -000000001000040000000000000004000000000008000000000000000001000000240000000000000010000000000000000000000004010004a8000000000000 -00000000180004000000000000000400020000000c000004001000001009000000240000180010000010000800000000000000000004010004a8000000000000 -00000000180004002000004000000400020000000c000004001100001009000000240000180010000016000c00000000000000000004010004b8000200000400 -00000000180004002000084000000400020000000c000004001110001009000000a40000180010000016000c00000000008000000004010004b8000200000400 +800000001000040000000000000000000000000008000000000000000000000000000000000000040010000000000000000000002004010004a8020000000000 +80000000100004042000002000080002000000008c000000001000000000100000000000100000040010000000200800000000002004010004a8020000000000 +80002000100004042000082001080002000000808c000008001000000080100000000000100000140010000000200800000000002004010004a8020000000240 +80002000100004042000182001080002000000808c000008001000020080100000000800100000140014000000200800000000002004010004a8020000000240 108 O=C1C(N2CC2)=CC(=O)C2=C1C(=C(N2C)CCCO)CO -80000000000000000800000002020008008000000000000020000000000040000400000000000200021000000200000000000000001401000020000000000000 -8000000020000020090208800202200880a000000040000020000000000040000400000800000200c21000000200000000000000001401000020000c00000000 -8000000060000020090208800602211880a000000040600020000400000040000400000800040200c21000000201000000000000001401000021000c00000000 -80000000600000a009020880068a211880a000001040600422000400000040000420000800040204c21000008201000000200000001401000021000c00000000 +00000000000000000000000002020000008000800000100020000000000840000000004000000200001000000200800000000000008401000020000000000000 +20000010000200002000080002020040008000800000102020000000000840000000004000000300001000000280800000020080008401000020202400000008 +20000010000200002000080002020040009000820000112820200000000840000000004000000b00003000040280a00008020080008401000020202400000008 +2000001000020100a000080002020040049000820080112920200000000840000000004000000f00003000040280a00008020080009401000020202404400008 109 ClC1=CC(C(OC2CC3N(C)C(CC3)C2)=O)=CC(Cl)=C1 -00000080000a00000000000003000000000000000000040000000000000000000000000000000010000080000000020000002080000001000000000000008000 -00000080000a00400000000003400000000000000020040000000000000020000040000010000010000080000000020100002080000801001000000004008000 -00000080000a00402000000003400001000000000020040000000000000420000040000010000010081080002000520108002080810801001000000004008000 -00000080000a00402000000303400003000000000021040000000000000c20000040000010000010081080002000520108002080810801001000000004008000 +00000000000a00080000000002000000000000000000000000000000000010000000000000000010000084000000000000002080000001000000000000008000 +00000000000b00080000000002400000000100800000000000100000000814000000000000000010000084000000000000002080000001000000300004008820 +40000000000b08080001000002400000000140800001100000100000000894000000000000000010080084200000020000002080000001000000300004008a20 +40000000000b08080001000002401400000140c40001100000100000000894000000000000000010080084200000020000002080000041080000300004008a20 110 O=C(CCC(=O)CCC(O)=O)CCC(O)=O -00002000000000000000000000000000000001000000000000000000000000000000000000000010000080000000000000000000000004000000000000000000 -00002000000000000000000000000000000001000000000000020000000000000000000000000010800080000000000000010000000004000000020000000000 -00002000000002000000040000000000000001000000010400020000000000000000000000000010800080000000000000010000000004000000020000000000 -00002000000002000000040020000000000001000000010400020000000000000000000000004010800088000000000000010000000004000000020000000000 +00002000000000000000000000000000000000000000000000000008000000000000000000000010000080000000000000000000000004000000000000000000 +00002000000000000000000000000000000000000000000080000008000000000000000000000010080180000000000040000000000004000000000000000000 +00002000000000000000000000400400000000000000000080000008000000000000000004000010080180000000000041000000000004000000000000000000 +00002020000000000010000000400400000000000000000080000008000000000000000004000010080180000000020041000000000004000000000000000000 111 O1C2=C(C=CC(CNC3=NC=NC4=C3C=C(OC)C=C4)=C2)OC1 -00000000000400040000000008000000000200000008000100004000000000004100008000000004002001000000000000000000004041000008000000000000 -00000012040602440000480048000000010200000008000100404000000000024100008000100004002001000000000011000480004049000008000000000080 -000000120406024424804800c8000000010200000009000180444800000100064140008000100204002001000040100011008480004049000008101000000090 -000000120406024424804800c8000200010210000009200180744800100100064140008000112204002021000040100011008480004049000008101000480090 +00080000800408000000000000000010000200000000000100004000000000004100000000000004002001000008000000000000004001000008000000000000 +0028001284070a000000080008000010040200000000020101004010004000004100000000000014002001000008000080008400004009002008000000000040 +0028001284070a02400008000800001004220a00000002010508401004410000410094000000005400200100000800008000840000401900a108400048000040 +002800128c070a02400008000800005104220a0000004605050c401004412000410194000000005400200100001800008000840000411900a108400048010044 112 O=C1C2(CCC3C(C2CC1)CCC1C3(CCC(=O)C=1OC(=O)C)C)C -0002000000000000000000004200000080000200000200000080000400000010000000000000001004100000000a020000000000000100000000000200000000 -0a020000001420200000000042000000c0002202000200000080000400000010000000000801001004300000000a02000002040000010000000010020100100a -8a022000001420200002000042000000c0022203010200000080000400200410000400000801001024304000000e02000002040200410000000010020100120a -8a026000001420200802000042000000c0022223010220000080000400200410800400010801001224304000000e42000042040a00410000000010420100120a +00020000000000000000000040000000800002000000000000000084000010101000000000000010001000004008000000001000000100000000000000000000 +12a20000000000004000048040000000800042000000000000000084000010501000000000001010001000004408010000101000002900000000000200000000 +12a20080000000024000048041000000810042800000010001100084000050509000800000201010001000804408010000101000802910008000001200000001 +12e200800000000250000480410002008100c2a00000010001100084000450529080800000201018001000804408210000101400802918008000001200000001 113 OC1C2(C)C(C3C(CC2)C2=C(C(O)=C(O)C=C2)CC3)CC1 -00000000000000000000000000000000a00008000002000000000004000000000004010000100000200000000000020000001000000000000408000200000000 -00000010010800010000000000000000a0000800000200000000000400000004000401000410000020002080000002000000100000304000040800024044000a -00000050010800010020040000000000a00008800002000000000014000000240014010004100000300222800001028000001200003048000408000a4044000a -00000050014800018020040000000000a0000890100a000080000014000000240154010004140000300222800001028040009200003048000408000a4044000a +00000000000000000000000000000000800000000000000000001004000010001004000000000010200000004000000000000000000100000408000000000000 +00000000000000404000008000002000800000000004800000001004000018001404100000000010210000004002000000100000000100000c08000040000100 +00000000000100404800008000002000801000000004a08000001004000058025404100000020016212000004002000000340000400100000c08000040000100 +00000102000100404800008000002400801000000004a0a000007004200058025404100000020016212010404002000000340000400100000c08000041000100 114 S(=O)(=O)(N)C1=CC=C(C(=O)NCCCCNCS)C=C1 -00000080000102000000000001008000008000000020200000000000000040000000000000800010004000200000000000000000000000000008000000000000 -00000080000102000000000005008200008408000020200000000000000040004201000000800010024080208000000000000000000000240008020000000000 -00008a8000010a000000000005808200028408000020200000000000000040004201000000800010024088208000000100000000000800240008020040000000 -00008a8000010a000000000005c08200028408000020200000009008000040004201000000800010025088248000100100000000000800240008020040000000 +00008080000102080000000000008000000000000020200000000000000040000000000000800010004000200000000000000000000000000008000000000000 +00008088000102080010000800008000000408000020200000000000000040004001000000800010024002208000000040000000080000200009000000000000 +0000828800010a0810140008000080200004080000202100000000000040c0004001000000800010024002208000000040000000080000200009000040000000 +0000868800010a081014000c000080200004080000202100000000000044d04040010000008000100240a2208000040040000000080000202009000040000000 115 O=C1NC(=O)NC1(C1=CC=CC=C1)C1=CC=CC=C1 -0000020000000000000000000000000000000000000010000000000000001000000000000000000020500100000200000000000000000000000a000000000000 -0000020000000000000000400000000000000000000010000100000000009080200000000000000020508100000200008000000000000000000a000000042000 -00000200000000000080c0400000000000000000000010010100000000029080200000000000000020508104000200008002000000000000000a000000042000 -00000200000000000080c0400000000000000000000010010100000000029080200000000000000020508104000200408003000000000000000a000000042000 +0000020000000000000000000000000000000000000000000000000000001000000000000000004020500100000200000000000000000000000a000000000000 +00000a0000100000000000400000000000000000000000000100000000009080200000000000004020500100008200000000004000000000000a000000002000 +00000a0000100000008000400000004000000020000000010102000000009080200000000000004020500100008200020000004000000000000a000000002000 +00040a0000100000008000400000004000000020000000010102000000009080200000000000004020500100008200020000004000000000000a000000802000 116 ClC1=C(OCCCCCCCC2ON=C(C)C=2)C=CC(C2OCC(C)N=2)=C1 -00000000400000000000000000001848000000000600008000000040000043000000008000000400000000000000000400800000000011000008000000008040 -00000000400000000454000000801848090020000600008020100040000043000800808000220400800400000000000400800000010811020008100002008040 -000000004020000004541000008818490900200006024080a09000600000430008408080002a4402800400000000000480800000012811030008100002808040 -1000000048200000045410000088184929002000460241c0a09000708000430008c08080002a4403800400000000000480803000012811030008100002808040 +00002000400008000000000000001800000000000600008000000000000840000000000000000400000000000408000400900000000011000008000000008040 +00002000400208000110000000001840000000200600008120002020000a40200040000008000418800000000488000400900000000011000409000000008040 +2000200050020800015010000010184000100020060000c120802020000a4020004008000c00041884000000048a000400900004100011000409003000008040 +3080208050020810015010000010184000900020060000c120802020000a4220004008001c00041894000200048a000400900084300011401509003000008040 117 BrC1=CN(C2OC(COP(O)(O)=O)C(O)C2)C(=O)NC1=O -00020000000001000000008000000000020020000000000004080000000000c00024000008000000001080000000000008000000000000000422000000000000 -00020000000041010000008040000000030020000000000004088000000000c00024000008002000021080000040000008000801000000100422000000040008 -000200000200c1010000008040002000030020000008000004088000000000c0003580000800200082128000004000008810080100000010052a000000040008 -000204004200c5010000008040802000030060000008000004088000004000c0003580000800240082128000004000008810080100000010052a000000140008 +0012000400000000000000000000080002002000000000000000000000000040002000000800000000108000000040000c000000200000000422020000000000 +0012001400000800200000000000080482403000000000000000000000004040002000000800200000108000000044400c000004200000000422020000040000 +00120014002008002000000000080804c2407010000000000040000000004140002000000801200000108000000044440c021004200000000422020000044000 +00120014002008002000000200080804c240701000000000004000000000414000200020080120000010c000000046440c021004200000000422020000044801 118 FC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O -00020000000000000000008004000000000000000800000000080000000100000024000000000000001000000000000000000000200400000422000000000000 -000a0000080000000000008004002000000000000800000401088000000100000024000008001000001001080000000000000000200400000422000000000008 -000a000008000000000000c004802000040000000800000401098000001100000024000008209000001201080000000000000040200400000422000200000008 -004a000008000000000000c004802000040000000800000401098000001100000024000018209000001201080000000000000040200400200422000200002008 +00020004000000000000000004000800000000000800000000000000000000000000000000000004001000000000000000000000200400000422020000000000 +0002000400000004200000000408080000000000c800000000000000000050000000000010000004001000000000044000000000200400000426020000000000 +0002200400000004200000000508080000000000c800240800000010800050000040000010000004001000000000044000000000200400000426020000000200 +0002200400000004200000000508080000000000c801250800010010800050000041000010000004001000000000044000000000200400000426020000000200 119 O=C1NC(=O)NC(=O)C1(C1=CC=C(OC2=CC=CC=C2)C=C1)C 0000020000000000000000000000020080000000000000000000000080000000000000000000000020700100000200000000000000000000000a000000000000 -0000021000400000000000420000020090000000000000048100000080000010000000000000000020700144020200000000000000000004000a000000002000 -00000250004000200080804200100200900000000000000581000000c1000010000000000000000020700144020209040000000000000004000e000000082000 -00000250005000200080804200300200900020000000010581000000c1000010001000000000000020700144020209040000000001000004009e000000182000 +0000021000400000000000420000020090000000000000008100000080000010000000000004000020f00144020200000000000000000004000a000000002000 +0000021000600001008000420010020090000002010000008100800081000010000000000004080020f00144020208140000000000000014000a000000002000 +0000021000600001008008420010021090000002010001008100800083000010020080000004080020f00144020208140000000000280014000a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c00080000000001001000002010000000000000201000008080000004000 -004110800000404000000000080c0210000000000000000000002002000008002000c00080000000001001000022010100000000000201000008090000004000 -004110800000404000000000080c0210000000000000000000002002100028002000c00080000000001001000022010100000004000201000008090000004040 +00000000000000008000000028080210000000000000000000002000000008002000c00080000000001001000002010000000000000201000008080000000000 +000000800000404080000000280c0210000201080400000000002000000008002000c00080000000001001000002010000000001000201400008080000000000 +000000800000404080000000280c0210010201080400002000002000000008002000c00080000000001001000002010000000401000221400008080000000000 122 O1C23C(CCC4C2(C)C(=O)CC2C4(C)C=CC(=O)C2(C)C)(C)C(C2C=COC=2)OC(=O)C13 -00020000008000000000000000000000900000000000002000000007000020000000000001008000201244000000024000000000004010000028000000000000 -4082000000800000000100440000000290010340000000600000000704002408000000000108801020124401000082c00000000180401000002a000000000000 -408600000280800000010146000100029081034000180060000010070400a408000010000108801220924601000092c00000000580541000002a000100000002 -408600000288800004810146000100029081034000180060000010070408a608000010008108801220924609000092c00000000590541001002a080110000002 +00020040008000000000410000000000800000000000002000000007004030000000000000008000201044000000004000000000000000000028002000000000 +0042005080800210000141400000000082a000000000002100000007004030000000000000028040a01044010008804000420010800080000028022000000000 +00460051808802502011494000000000a2a010084000002100000007004030010040008400028055a01044010008804000420010800080000038022000000000 +18460051809802502011494020002000a2e810084100042100008037404030010040008400028055a01044010008804000420010820080000038022000000000 123 ClC1C=C(C=CC2N(C)C3C(=O)N(C(=O)N(C)C=3N=2)C)C=CC=1 -00000000000000000000008002000000000000000000004000001000001000000000000000200200005000000202000000002020400001000008000000008000 -00000000000000000000008042200000000000000000016000001800001880000000080004200200305000020202000000003120400001048008000000008800 -00000040802000120000008442200000000000080000016000001800001880002002080004202200345000820202000000003120400041048008800001008800 -00000040802000120004008442210008000000080000016000001800001880002002080004202200345000820202010000003120500041048008804001028800 +000000000100000000000000020000000000000000000000000010000010000000000000002002000050000002020000000020a0400001000008000000008000 +008000000500000020000000422001002000000000000100000018000010100000000000042002001050000202020400000020a0400001040008000000008800 +00900000052000002000000042300100a000000000000100000018000010124020400200042002001050008a02020402000020a0400041040008040800008880 +009000000d2800002000000042300100a000000000000100000018000010124020400200042002001050008a02020402010022a040004104080c040802008880 124 O=C1N(CCCC)C2N=C(NC=2C(=O)C1C)COC -00000000000400000000008000000000000000000410001000001000005040000000010000000000001000001000000080000002000000000022000000000402 -00000000000400000000008040000000000000000410003044121004005060000000010000000040081008005000000080000002000000000022802000000402 -00080000000400000000108040000080200000000410003044121004005070001000011008000040081008005000000080000002000004000022a02000400402 -0008000000040200001030804000008030000000041000304412100c005070001800011008000040081008045000100080000002008004000022a02000400402 +00100008000400000000000000008000000000000418000000000000005040000000010000000000001000001000000080000082000000000002000000000400 +04100008000400000000000040208080004000020418000000000080005065000000010000000000001000001000000080040082000000000002000000001400 +041000090004400008000020402080c0004400020418000000000084005065000000010000000020001000001000000080040082400000000023000000001400 +04100019000440000b0080a0402080c0404400020418000000000084005065000000010000000020001020001000000080040082400000000823000000001c00 125 O1C(C(O)C(O)CN)C(NC(=O)C)C(O)C=C1C(O)=O -00040000000081100002000010000002000002010000000000000410000000000000000000000012000000000000000000010000000004000420000000000000 -0004000000008910010201001001000200000221000000000000041000000000000000000000001300000000000110000001000201000c000420000000000000 -0004000000008910010221009001000200000221002000000200041000000000000000000000011300000000000110000001000211000c000420000100000040 -0004000000008910010221009001000200000225002000000200041000000000000000000000011310000000000110000001000211100c1004a0100100000042 +00040000040001102000000010000002000002010000000000000400000000000000000000000010000000000400000000000100000004000420000004000000 +00040000060001102000000010000002000002010a00000000000400000000042000000100000011000000000400008000000104020004024420000004000000 +00040000060001102001000210400002800102010a00000000000400000000042000000100000011000010000400008000000104020024024420020004000008 +00040000060001112001080210400006800102010a00200000000400000000042000000100000051000010000400008000000104020024024420020004000008 126 FC(F)(C(=O)C(NC(=O)C1N(C(=O)C(NC)CC2=CC=CC=C2)CCC1)CC1C2C(=CC=CC=2)NC=1)C(F)(F)F -8000000000000000000000000208000200002000000000000000c000010000000480000004200010006000080002020800000000800020800008000010400000 -800400000000000000000040220a001a62802000008040800100d0000100000004c8080004200010106000080002020900800000800020808108009090400000 -820600040000400401800040224a001e62822000008040810100d0040100000804c80800042000109060000800020209098010008020208081592090b0400800 -c206002400004004018000c0224a001e62832000008040810100d0040100400804c8080004200410906000080102020909805000c820b08081592090b040a802 +00000000000010000000000000080002100022000000100000004080010012000480000000200011006000008002000800000000800020000008000000400000 +0004040000001000020008400808000a388032000010100309004080016012000c80000401200011006000008082001800104400800020000108000010400000 +0016040408005000428008400808008a388032801010100319004080016016048c80010503200011006100108082001801104400800020000108080014400008 +0016040508005000428008400a08008a3c8032801010101319006080416016058cc0010503210011006104108082001801104400800020000108080016400808 127 FC(F)(C(O)(O)C(NC(=O)C(NC(=O)N(CC1N=CC=CC=1)C)C(C)C)CC1=CC=CC=C1)C(NC(=O)C(NC(=O)N(CC1N=CC=CC=1)C)C(C)C)CC1=CC=CC=C1 -00000002000000400000020080000002000022000000000000004250000000004000000000010010406000000002000880000001020000000008000000000000 -00044002000000500000024080000022200022000002000001004250000000014000000000034010486000400003000880041001030010000118000004400000 -0004400200004450448002408000002220002200004a100001004250600100034002000000034010486000400003300881041041030010000118220004480802 -40246002000044d044a002408000102220002200004a100001004250610300034002000000035010486000440003300881041841031010000118225004480802 +00000002000000400200020080000002100022000000000000004040000010004000000000010010406000000002000880000001000000000008000000000000 +00044002000002400200224080000002300222000400000081004040000010014000000000034090406000000802000880041001080000000118000104400000 +000470020000424046a0224080000402300222400440004181004048400010014000000000034090426020000803008881041001080000000118100104c00000 +00047082100042404ea022408000040230022240046010418100404840001041400000000003409042602000680300c881241001085000080118100104c00000 128 S(P(OC)(=O)NC(=O)C)C 00000001000401080000000000800000000002000000000100000000000000000020000000000010000000000000000000000000001000000000000000000000 -00000001000401080000000000800000000002000040000100000200000000000020004000000010000000000000000800000000001000000000000008000000 -00002001000401080000000000800000000002000040000100000200000000000020004000000010000000000000000800000000001000000000000008000000 -00002001000401080000000000800000000002000040000100000200000000000020004000000010000000000000000800000000001000000000000008000000 +00000001000401080000000000800000000002000040000500000200800000000020004000000010000000000000000000000000001000000000000000000000 +00000001000401080000000000800000000006000040000500000200800000000020004000000010000000000000000000000000001000000000000000000000 +00000001000401080000000000800000000006000040000500000200800000000020004000000010000000000000000000000000001000000000000000000000 129 OC12C3C(C4(C(CC3)CC(OC3OC(C)C(OC5OC(C)C(OC6OC(C)C(O)C(OC(=O)C)C6)C(O)C5)C(O)C3)CC4)C)CCC1(C)C(C1COC(=O)C=1)CC2 -00000000800800000000000000004000800102000c00001000080004200008800000008000000010a41080000008020000000080008101000424000000000000 -40000000880920080000182480005000900102000c0000100008000420200880001800c000080012ac10800090084200000070840081010a042d400022008000 -400000008809200800081c2480005008901522002c000018000c000620200a80205800d800082012ec90910092484200000070840291010a842d42002202c000 -400003008c0b2048000c3c2491005008911522002c00a018000e004620200a80305800d801082012ec909100925942010000708403b1810a946d42082a02c000 +00002040000800000000000040000000800102000c00000000080004000018000000000000000010201080204008420000000080008101000420000100000000 +010020400808008050000c0040002000800102100c00010000084004000018800020004002001090201080205008c300000a1081008101005421800108000044 +010860400808048050002c0060102060840702100c000100000840052000188a042000400240909020189020d05cc301010a1081268301005421800148040044 +01286040080806c0d400ac0070102068840702100c301190020850052000188a042404410240909022189022d27cc301210a10c1268301005421800148860044 130 O(C12C3C(OC)C4C5(C3N(CC)CC4(COC)C(O)CC5OC)C3CC(O)(C(OC(=O)C4=CC=CC=C4)C13)C(OC)C2O)C(=O)C -0200008020040001000200000100004100000a00001000000000000400040000010400000000001080408000000a000180010080004100a20408000000000400 -028c00c030048121000200400508004500000a0400100000030000040a040000014400000880001080408105000a0101a0010080004100a21408000080090c00 -028c00d031148121248200400508204500003a0400100004030000040a840400014420010880081080408105000a0101a0810082006110a254080000c0294c80 -028c00d03194812324c204400508224500403a0400142004034000041a840400014420010880081080408705401b2101a0810483006110a254080800c0694c80 +0200008020040009000200000000000102000208001000000000000400040000010400000000001000408420400a000180000080000100a20408000000000400 +020000c82004000d000220400808002102400208801000002110800400840000010400000000801240508420400a000189408080400100a20408804040060451 +020000c82264000d008220400808002102400208809000002710800401840000030400000000801242509420400a0409895084c2400180a22448804040060471 +0a4000c82264400d008221500808002102482288809000102710800601840311030400c00004801242509420408a040989d084c2400180a22448804040060471 131 S=P(OP(OP(OCC1OC(N2C3=C(C(=NC=N3)N)N=C2)C(O)C1O)(O)=O)(O)=O)(O)O -00000000000004000000008000000000000200000800000104000000000100004024000008000000000100000100000208080000000000010420000008001000 -00040001088084000000088008004000000200000800000104200000000100004024400088001000000100080100000208080488000000010420040408441000 -0004000308808480000008c0090048000002000008008401043000000001000a4024400088013000800100080520000228080488000000010420040408c41000 -0004000308808480001008c0090848000002000008008401043014880001000a5024400088013000804100080520100228080488000000010460050408c41000 +00100000000004000000000000000000000200000800000100000000000000004020000008000004800100000100000208080080200000010420020008000000 +021400000000840020000000880000040002000088001081002000000000110040204000b8000004820100000100000208080480200000010420020408000400 +021420014000844020001000888000050002000288021081002800000400110040204000b8000004820100000120202208080484200000010422020408008400 +061420014000844160081000888000050002000288021081002800080400110040204000b80000048205000001202022a8080484200840030422020408008400 132 OC1=C([N+]([O-])=O)C=CC(/C=C(/C#N)\C#N)=C1 -00000000000000000000000000000000000000000020000000020008000000000000000000000002200001000000000004000000400001020418000000000000 -00000000000000000800000000000008000000000020000000020108000080000000004000000002200001000004200004000000400005020418000000000400 -00000000000000000810000000000808000000080021400000020108000080000000004000200002200001000004200004000000400005020418000080000400 -00000000000000000810000000000808000000080029400004020108000080040000004000200002200001000004200004000000400005020418000080000400 +00000000000000000000000000000000000000000020000000020008000000000000000000000002200001000000000004000000400001000418000000000000 +00000000000000800800000000040008000000000020000000020108000000000000004080000002200001000004000004000000400001000418000000000400 +00800000000000800800000000040808000000000021000000020188000040000000004080000002200201000004000004000000400001000418000080000400 +00800000000000800800000000040808400000000021000004020188000040000000004480000002200201000004000004000010400001000418000080000400 133 OC1=C(CNC2=CC=C(C(OC)=O)C=C2)C=C(O)C=C1 -00000280000400040000000001000000000000000000001000000000000001000000000000000010204000000100000000000000000041000408000000000000 -00000280080404040000000001000200000000800000001000000800000001000004000000000010204000040104000010000401040041040408000040000200 -44000280080404040000000001000210001000d00000001000000800080001000004080000000010204000041104000210008401040041840408000040000201 -44000280080404048002000001000210001000d00000001000000800080001000104080001020010204800041104000210008401040041840408000040000201 +00000200800400080000000000000010000000000000001000000000000001000000000000000010204004000100000000000000000001000408000000000000 +00200280880400080010000000000010000008000000001000000800000001000000000000000010204006000100005018000000082001000408000040000000 +00202280880400080510000000000010000008001000601000000820000001000000004000000010204006000142005018000000182001000c08001040000000 +00212280880400080510000000000010000008001000601400000820080001000000004000000010204006000142005018000000182001001c08001242000000 134 OC(=O)C(NC(=O)CCN)CC(C)C -80000000000000100000000000004002000003000000000000000100800000000000000000000050000000000000200000000000000004000000000000000000 -80000000000000100000000000024002000003010080000000000100800000000002000000000050000000000000200000000100000004000000c00000000040 -80000000400000100000000000024002000003110082000000000100800000000002000800000050000000000000200000008100000004000000c00000000040 -8000000040000010100000000002c002000003110082000000000100800000000002000800000050000000000000200000008100400004000000c00000000040 +00000000000010100000000000004002000002000000000000000108800000000000000000000050000000000000200000000000000004000000000000000000 +00000000000010100000000400024002000002000000400000000108800000000000020000000050000002000004200010000000000004000000000040000000 +80000000000010100000000400024402000002000000401000000108800000000000020000000450000002000004200010000000000004000000000050000000 +80080000000010100000000400024402000002000000401000000108800000000040021000000450000002000004200010000000000004000000000050000000 135 O=C1N=CN=C2C1=CNN2 -00000000000000000000000000000000000240000000000100000000010000004000000000000000001000000000000000008000880000000000000800000000 -00000000010000000000000004000100000240800000000100000000010000004000000000000000001000000000400000008400c80000000000020800040000 -00000000010000000000000004012100000260800000000100000000010000004000000004000000001000000000400000008408c80000400000020800148000 -00000000010000000000000004012100000260800000000100000000010000004000000004000000001000000000400000008408cc0000400000020800148000 +00000000000000000000020000000000000200000000000100000000010400004000000000000000001000000000000000000000800000000100000800000000 +40000000000000000000020000080000000200800000000300002000010400004000000000000000001000000000000000100400a00000000100000800000008 +40000000010000000000020000080000000200800000000300002000010400004000000100000000001000000000020002100400a02000010100000800400008 +40000000010000000000020000080020000200800000000b00002000010400004000000100000000001000000000020002100400a02000010100000800400008 136 OC(=O)C(N)(CC(O)=O)C 80002000000000000000000000008000000000000000000000000000000000000000000000000010000000000002000000020000010004000000000000000000 -80002000000010000000000000028000000000200000200000000000000000000000000000000010000000000002000000020000010004000000000000000000 -80002000000010000000000000028000000000200000200000000000000000000000000000000010000000000002000020020000010004000000000000000000 -80002000000010000000000000028000000000200000200000000000000000000000000000000010000000000002000020020000010004000000000000000000 +80002000000010000000000000008000000000200000200000000000000000000000000000000010000000000002000000020000010004000000000000000000 +80002000000010000000000000008000000000200000200000000000000000000000000000000410000000000002000000020000010004000000000000000000 +80002000000010000000000000008000000000200000200000000000000000000000000000000410000000000002000000020000010004000000000000000000 137 IC1=CC=C(C2N(C3=C(Cl)C=C(Cl)C=C3)N=C(C(=O)NN3CCCCC3)C=2C)C=C1 -00000000000000000000000010020040028000000200000000800000000000000480000000000210104000000000400400002010000001000008000100009000 -0000020000000400100000001002045002800000021000020080000400000000048000048000421050408240000048048000a21001100100000800010000d000 -00000240010804001204600010020c500280000002100002008000040000000204a0014680204210504082400000c8058000a21029100100000800010000d000 -000022c0010805001204600010020c504280000002102002008000040000000204a0014680204330d24082400000c8058000a21029110100000820010000d000 +00008000400000001000000010020000020000000200100000000000000000000080000000000210104000000000400400002000000001000008000100009000 +0000800042008020100000801003001002000000020010000000200000000000208000048000021050400042008045048000a100000009000008000100009000 +0002820042008020104120801003001002000000020810000000200080000010208000048040021050500042008845048000a10000000900001800810040b040 +0002a20042008020304120801083001002000000020810100000200090000010208000048441021054500042008845048000a104004009000018008100c0b040 138 IC1=C(NC(=O)C)C(I)=C(C(O)=O)C(I)=C1NC(=O)C -00000000000001000000000000000020000002010001000000000200000000000000000000000010000000000000000000000000000004000100000100000000 -00000000000001000002000000000020000042110001000001000200000000000000000000000010004000000020000000004000000004000100200100000000 -000040000002010002020000000000a0000042110001000001000200000000000000000000000010005000000020010000004000000004000100200300000000 -000040000002010002020000000000a0000042110001000001000200090100000000000800000010005000000020010000004008000004080100200300000000 +00000000000001000000000200000020000002010001000000000000000000000000000000000010000000000000000000000000000004000100000100000000 +00100000000001000002000200000020000002010001000000000000000000000000004000200410000000000000000800000000000004008100200100000000 +00100000000001000002000200000020000002010001000000000000000000100000004000200510000800000000000900080000000004008100200104000000 +00100800800001000002000300000020000002010001000000000000000000100000004000208510000800000000000900088000000004008100200904000000 139 S1C(N)=NC=C1 -00000000000004000000000000000000000200000000000000000000000000020000000000000000000000000000000000100000140000000000000000000000 -000000000000040000000000000000000002000000000000080000000000200200000000001000000000000040000000001000001c0000000000000000000000 -000000000000040000000000000000010002000000000000080000000000200200000000001000000000000040000000001000001c0000000000000000000000 -000000000000040000000000000000010002000000000000080000000000200200000000001000000000000040000000001000001c0000000000000000000000 +00000000000004000000000000000000000200000000000000000000000000020080000000000000000000000000000000000000140000000000000000000000 +00000000000004000000000000000000000200000000000000001000000020020080004000000000000000004000080000000000140000000000000000000000 +00000000000004000000000000000000000200000000000000001000000020020080004000000000000000004000080000000000140200000000000000000000 +00000000000004000000000000000000000200000000000000001000000020020080004000000000000000004000080000000000140200000000000000000000 140 ClC1=CC2C(N3CCNCC3)=NC3C(OC=2C=C1)=CC=CC=3 -00400000000000000804000088000000000000000000000000400000001000002408000000000000004001000002000000002000000001000008000000008000 -00404000000000000804000088000000400000002000000001400000001100002408010404000000004001400002000800002000005009204008000000008000 -2040400000000101488400008808000042000018200000008140004000110800a40801040400000000400150008200080000600000500920500c000002008000 -2840c0000800110148840000880800004200001820000000c140004000110800a40801040400090000400150008220080000600000500920500c000002008000 +00080000000000000004000000000000000000800000100000400000001000002008000000000000004001000202000000002000000001000028000000008000 +00080000000000800004200008004000000100802020100081400000001000002088010400000010004001420202001000002400000001000028000000008002 +800800000800018000042000080040104401008030201000c1402000001020002088110600100010084001430202001000802400000001000028140000208002 +800800002c010180000420000a0040104401008030201000c1402000241020002088112600100010084001430202001000802400000001000028140000208002 141 O=C(NCCO)CCCC=CCC=CCC=CCC=CCCCCC -00000001002000000000000000000000008001000010200000000000800040000000010000000010000000000000000000000000000000000028000000000000 -00000021002000000000000000000000008001000010200020100000800860000000010000000011400000000204000008000008020000000028000000000000 -000000a100b000002000000400080000008001000010a000201000008008604000000100040a0011400000000204000008000008021000000028000000000000 -000000b500b000002008800410080000018001000018a002201000008008604000000100042a001140000000020400004800000802100000002a200000000000 +00008001002000000000000000000000008000000010200000000008800040000000010000000010000000000000000000000000000000000020000000000000 +00008041002000000000000012000000008000000010200020100018800060000000010000000011400000000204200000000008000000000020000000000000 +0000804100a000000000000412100000008000000010a00020100018800060400000010004420011400000000204a00000000088000042000020000000000000 +0000805500a000000000000412100000018000020010a00020100018800061400100010004622011400000000604a00000004088000042400020000000000100 142 N(CC1NCCN=1)(CC1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000000000004000000000000000000000000484040004000000000000000000000004004000002000000000000000000000008000010000000 -0000000000004000000000600402000820000000800000000148406000400000000000000000000020402c000002000010000000000000000108020014000000 -0000080000004800008000600403000a20000000800400000148406008400000000000040044000020402c000003000011000000008000000108020014000000 -0000080080004800008000600583000a20000000800400000148406008400000000000040044000024402c00000300001100000000800000010a020014000000 +00000000000001000000000000000000000010000000010000404040004000000000000000000000004004000002000000000000000000000008000000000000 +00000000000001200880204408000000200010000000010001404040004000000000000000000000204004080802000000002000010000000108000004000000 +1000000000000b200880204408000800200010000000011005404040004000004000000800000000224004080802000001002000010000000108000004020200 +1000000000000b200880204408800802200010000000011005404040004200004000000800000820224004080802000001002000010000000109000004020200 143 ClC1=C(NC2NCCN=2)C(Cl)=CC(N)=C1 -00000000000204000000000000000000000000000000000000400200000000000000000000000000000004000000000400000000001001000080000010008000 -40000000000214000000082000000040000080000000000800400200000004000000004000000000000024000000000410000002001001000080000010008000 -40000000000214000000092000000040000080000200000804400201020004000000004000000080009024000000000410000002003001000080000010008000 -4100000000021410000009a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c0010102020000000000000004000008000010400000 -8001000084010000000482000300820304000100240120188080000400004000140080000410011204c0c0010102028002000000000004008108001012400000 -80010000a481041000048284030082030c8021012401201890c0000400004080140080000410055204c0c001010202800200000000028400c108001012400004 -80410500a4812410000482a4030082030c8029012401201898c0000400004080140080000410055206c0c001010202804200000001028400c108001012400084 +0000000004001100000000000000800130000000240030008000000c0000520000000800001000120040c0000102000000000000000004000008000000400000 +0011040086001100000000000000820130000000240030008000020c0828528010008800041000120040c0060182000c00001000000084000008000004481040 +101104008622150000800000100086053000000024023000a808020c0c28528030048800041000130054c0060182002c00001000080084000008100104485140 +101104408622151000a00000100086053010000026023000a808020c0c285288b0048828041000330054c006018208ac00001000080084000008100104485140 145 FC1=CC=C(CN2C(NC3CCN(CCC4=CC=C(OC)C=C4)CC3)=NC3C2=CC=CC=3)C=C1 -00400000000400000000000000101008000000080000000000025000001000000500400000000000047000000002020000000000200000000028000000000000 -026000100404000000001880001011080000000880008000014250108010020a05004000000000000470124008020200000000002000002400a8040800000000 -0260001026040000000098800010110800000408800080000142501080d0020a0500c010000480410470124088060200000000002000002401ea040800001040 -0270041026040000000098c104101108000004088000800001c2701080d0120a0d04c0100204824104f012608c060220000000002000002401ea040800001040 +00000008000400000000000000101000000800080008100000024000001810000100000000000000047000000202000000000000200000000008000000000000 +00000018040400020000000000101100000800880008120101024000801832080100010000000000047413400a02000020088004200000000108100000000000 +400000182404020200000008a0101100080800881028120501024000801c32080140010004140000047413400a06000020088484200000000108180001000040 +400000182404020200000008a01111000c080088102a920701024080801e3208094001000c140400047513400a06000021088484200000000108180001008042 146 O1C2C3(O)C(C=C(C2O)C)C(=O)OC2CC4(OC(C2)CC=C(C)C(OC2OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C2)C(C)C=CC=C3C1)OC(C(CC)C)C(C)C=C4 -0000820080840008000002001000008202000a000e10000200080000200020000100000001000002805080000002020000000000008100020424010000010000 -000282008084050a020002a89a00108602080a009e1201021808000430003020010801400100400682548000009202000000000000a100420424410000459000 -400a8a00c084050b020112a8ba001286020a0a009e120102180c00043405302501981140010440868254800002d202827001800000a100420425c3000165b000 -400aca80c084050b020d92a9ba845286020a0b009e12010a180c80643405382501989960090448868a54800022d202827001800000e100420c25c3020165b200 +0000a04000944008000002001000000202000a000e1000000008000000002000010000002000000080508020000a020000000100008100020420012100000000 +1400a04080946108020802011000000306000a008e10000000c8000400002020013000403201008880588c20011a030040000100008108029628012100041000 +1448a240809c6708020822015200000307001a018e90000010c800240000222803b040603201008ac0588c20031a431040000304008108469e28932100cc1000 +1448a250809d678802082a015200220307001a018f90402111c890260001aa2803b04061323100cac0588c20131e43104000034590a10c46de38d3a101cc1000 147 O1C2CCN(CCC=2N=C1N)CC -00000000000004000002000000040000000000080012000008000000001000002400000000002000000000000000000000000000000000000000000000000000 -00000090004004000002000000040020000000080812000008000000101000002400000000002000200000002000000000001000000000000000000000000004 -000000900040440000020002000400200080020a0812001008000000101000002400000000012080200000002000000000001000000000004000000000010004 -000000900040440000024002000400200080020a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a000000002000000000000000000000000000 -0000000000080000000000000400901000000201000002200140402200000200400002000040401002440000000a000000002000000400040000000000000000 -0000010000280000000000000c00901000000201000402200140402200020200400002000060401002440000000a000210002184000400040400000012000000 -0000010200280000000000000e00901000008201000402210140402200020200600002020060401002450000100a000210002184000400040400000012000000 +0000000000000000000000000000900000000200000001000040000000000000000000000040001000400400040a000000002000008000000000000000000000 +0100000000004000000000000000900800100200000001000140002000000000000000000040041000440440040a000000002010408000000200001000004000 +0100000000004000000000000000900810904200000001000140006000001080000000000040041020440444240a000010002010409000000200011000004000 +010000000000401000001000000090081090c220800001000140006810001080000800000040041020440444240a000010002010409000040200011000004000 149 O=C1NC(=O)CC(CC)(C)C1 00000000000000000000002000000000800000000010000000004000000000000000000000000000001000000000000000000000000000020102000000000000 00000001000000000000002000000040800000000010000000004000000000000000000000000000001000000000000000020000000000020102000001000010 -00000001000000000000002000000042800000000010000000004020000000000000000000000000001000000000100000020000000002020102000001000010 -00000001000000000000002000000042800000000010000000004020000000000000000000000000001000000000100000020000000002020102000001000010 +00000001000000000000002000000042800000000010000000004020000000000000000000000000001000000000100000020400000000020102000001000010 +00000001000000000000002000000042800000000010000000004020000000000000000000000000001000000000100000020400000000020102000001000010 150 S1CC(CNCCOC2=C(OC)C=CC=C2OC)OC2C1=CC=CC=2 -00000020000402000000000082001010000000000000200200000000000002000500000000000400004000000002002000100000000000000028000000000000 -40004030800c02001001000082015010000400000000200201000040000002000d0000000400040000c24000000200b000100080000000000029800000000000 -40004030800c12001001040082015010000400000000280201080040001102048d0200000c00050000c24040800210b000b00882200000001029800000000000 -40104030804c120010212400820150100004000000082802010800400011020c8d0200000c00050000c24040880210b000b00882200000a01029800040000000 +00000020000402020000000000011010000000000000200000000000000000000100000000000400004000000402000000001000008000000028000100000000 +08000030000402020000000001011010040800000000a00001000040001000400100000004004481004000400402001000005000008000040028000100020102 +080000300004020a0040000001011010050800000084a00001000050013000400100000024104491004000400502001440005000008000060028000182820102 +080800300004020a0040100001011010051800000084a00041000050013000400100000024104c95004000400d0200144000d00080c0000600a8000182820102 151 O(C1C(C(O)=O)C2N(C)C(CC2)C1)C(=O)C1=CC=CC=C1 -00000080000200000000000003000000000000000000040000000000200000000000000000000010004080000102020000000080004004000008000000000000 -00800080000200004000004003000000000010000000040001800000200000000040000000008011006080050102020000000080004004001008008000000020 -00800080000200004490004003010000040010080000040101800000200000000040000100008011006080050103020000004080804004801008008000004020 -20800080000200004c900040030100040400100800000401018000002000000000400001000080510060a0050103020000004080804004801108008000004020 +00000000000200080000000002000000000000000000000008000000000010000000000000000010004084000102000000000080004004000008000100000000 +0000000000020008004000400200000000000000000000000910000000881000000000100020801000408400010200000c010080007004000008000100040800 +000000000002000800c000400200080002000010008400000910000010881000000000120020801000448400090200000c0100c1007004000008000100040800 +000000000002002800c000412200080002400010008400000910000010881000000000120020801000448400090200080c8100c1007004000008000102240800 152 O1C2C=C3OC(=O)C=CC3=C(OC)C=2C=C1 -0000000000040000000000008a000000000000000000000000000000000008002100008000000000001005000000000000000000000001000008000000000000 -0400400000040000000000008a000000010000000008000000002000000408002100008100002000021005000000800000020000000081040008000000004000 -0400400000040000000000008a00000001000000000800000000200000040800210080810080204002900500010180000402000000008104300c000040006400 -0400404000040000002000008a00000001000004000800000000200000040c00210080810080204802900500010180000402000000008104300c000240006400 +00080000000400000000000000000000000000000800000000000000000008002100000000000000001005000000000000001000000001000028000000000000 +00080008000400008000000000000000000000000800000081002000000108002100028000000008001005010000008200001000000001000028024000000000 +0008000800041000800008000000000000000040080000008100244100050800210002a00000000a001005011000008200001000000001000028225000000000 +0008000800041600804008000000000000000040080000028100244100050800210002a00008000a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a000000000000 -0000200004000000000008000100210000008000000000000000000000500240000200200000000400000000000000000000006001104104000a000000000000 -0000200004000081001008000100210000008000000000200000000000500240000200210000000400000400000000000000106041104104000a400000000000 -0000200004000081001008000100210000008000000400205000000000500240010200210000000400000400020000000000106041104104000a400800010800 +0000200004000008000000000000010000000000000000000000000000500000000000000000000400000000000000000000002000100100000a000000000000 +0000200004800008000008000000210010000000000000000000000000500000000200200000000400000200002000000000026001100100000a000000000000 +0000200004800008001008000002214010000000000000000000000000508000000200200010000400000600002000000000026001100100000a400040000004 +0000200004800008001008000002214010000000000000000000400000508000000600200010000400000600002014000000026001100104000a400840000804 155 O=C1NC(=O)C(C2C3C(=CC=CC=3)N(C)C=2)=C1C1C2C(=CC=CC=2)N(CCCN)C=1 -00020000000000100000008102000000000000000000000020001100010040000000000000000000005000000002000020000000000000000002000000000000 -000200000000001010000881020000000080800000080000210411000300420804400000000000000050000004020000a0000000000000000003000004000002 -0042000400000010100008810300000000808000000c00502104110013204288044020000000100000504000040600a0a0800080000000050003000004000002 -004200040002001412000c810300000000808000002c005021041100132042880440200000001004005040000c0600a0a0800080000000052003000204004006 +00020004000000100000000002000000000000000008000020000100010040000000000002000000005000000002000000000000000000020002000000000000 +0002001400040210100000000200000000808000000880002100010001004088004000120208040000500000000200000000000000000002000a000001000000 +200220140804021010800800020000000080a00800088000210001000900409800c42012020a040001500000000600000000008000000002008a000001004000 +300224140804021010800800020001000080a02800088000210001001900609800c42012020a040001504080000600000000008000000002018a000205044000 156 O=C1N(CCN2CCN(C3C(OC)=CC=CC=3)CC2)C(=O)CC2(CCCC2)C1 -00000000000400020800000000000010000000080000000000001004000000000580000000000008005000000002000000000000000000020020000000000000 -40000000000c00028900100800000014002000080000004001001004401000480580000400010008005000000002000000000000000000020220000000000000 -40000000000c00038900300c00040014402000080000004001021104401200480580040400010008005000000006000000000000008008024220000001400000 -40000000000c00038904300c00040014402000480100004001021104401200484580040400810128005000008006000000000000008008024220200801480000 +00000008000400020000000000000000000000880008100000000004000000000180000000000001005000000002000000000000008000020000000000000000 +00000008000400028000004100010000000000880009106001000004000000082180000400000001205400440002000000000000008200020000002000000002 +010000080004000380000041000100000040428800091060010009040004804821800004000400016054004c00060000004000200082000a0000002000000402 +0100000800040803800000410001010000404288000d106401000904000480c821800004000400016056104c00060200004040200082000a0000002000100402 157 O1C2(CC3OC3C3OC4CC5OC(CC(C)=C)CC(O)C5(OC4CC3OC2CC2(C)C1CC1OC3C(CC4OC5CC6OC(=O)C=C(C)C6OC5(C)CC4OC3CCC1(O2)C)C)C)C -00002028008000000081200000000000808002000600000000000004000028000004000000020400821080000000420000000000000101020420000000000000 -00002028009c4000408120000000000094884260060c40000800000520002812080c000202022400821280504880420084c00020000905020468080010100400 -900020a8c49c42004087200002400000969a4662060c40004802a1052000b872080e812a022224038212e0504a804a0084c100a0008925020468090010300404 -9001a1a9cc9c460040c7228002426000969e5662061c40006803a1452808b9f2084f813b022224138212e0507ac14a0094c180a0008927120468090012300404 +00002028008000000001200000000000800002000600000000000004000018000004000000020000801080000000400800000000040101020c20000000000000 +1000202900880300000160000010000080090244060810000050000480005a10060c000000c20004801280000000426a00008000046989020c26004000100400 +1900202900e813001041e00200100810801902440609108000500204a000da120e1c420000f600048013b000c0184a6a00408000246d89020c26024002120440 +9d28a029c1e893009043e012011048909419024406093080805002a4a000da120e1c421008f600148053b000d2184a6a004080003c6d89060de6024802120440 158 O=C1C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C(=O)C(C)=C1C -00002000000000000000000010020000000001000200000000000000000040000000000000000010005000010002000000000100000004000008000100040000 -02002010100000000000004010020200000001000208010001000000010040000000000040000090805008010012000000000100000004000008020100042008 -020128101000000000800440100a0200001001000208010001000000010040000000000040000090885018090212200010000100000004002208020100042008 -020128101000000000800462100a0200001001000288010001000000012040000400000040000090885018090212200010000102000044002a08020900042008 +00002000000000010000000010020000000000000200000000000008000040000800000000000010005000000002000000000000000004000008000100000000 +00002010110000010000004010020000000000000200050081000008000040000800000004100010885000000002000000000000004004000008000100002100 +0201201111000001008000401002004008001000020005008100002800004000480080000410001088500008000200000000000000480400000c000501002100 +0201201111030001008000441002004008001000020005808100002880004000481082000410001088500008000280000000000000480400008c000581002100 159 OC12C3C(C4(C(CC3)CC(O)CC4)C)CCC1(C)C(C1C=CC(=O)OC=1)CC2 -0000000000000000200000000000000080010000000000100000000400000800000000800000800024108000000002000000000000410000040c000000000000 -4000000000002000200018000000000090018000000000100000200400200c0000100080000080102c108000048082000000400500414000040c400020000000 -4000000000012010200018000000000090158000000002100008200400200c0000104080000080106c1481000680c2000400600502514000840c400120000810 -400000000001603020001800000000009015800000000a100808201400200c0200104080000080106c1481000681c6000404600502514000844c400120001830 +00000000000000002000000040000000800100000800000000000004004018000000000000008000201080004000000000000000000100000408000000000000 +010000000000008060000c0040002000800100500900014000002004005018800008000000009200201080004081000000020000000100000408000000000004 +010000100000008260002c0040202000a00500500900014000006004005018820008010000409204205080004091020011020000000100000408000040050004 +010000140000008264002c0040202000a0054052090801500000600400541882400803000040920420548000409102011102002000010100040a000040050004 160 O=C1NC(=O)NC(=O)C1(C(CC)C)CC -00000200000000000000020000000002000002000010000000000000000000000000000000000000201000000000000000010000000000000102000000000000 -00000204200000000000020000000002000002000110000080000000000000000000000000000800201000000100000000010000000000000102000000002000 -00000204200000000000020000100002000002002110000080000000040000000000000000000800201000000100000000010000000000000102000000002012 -00000204200000000000020000100002000002002110000080000000040100000000000000000800201000000100000000010000000000000102000000002012 +00000200000000000000000000400002000002000010000000000000000000000000000000000000201000000000000000010000000000000102000000000000 +0000030000020000000000000040000a000002000810000080000000000000008000000000000000201000000000000000010000000000000102000000002000 +0000030000020000000000000052000a000002000810000080000000400000008000000000000000201000200000000000010000000000000102000000002000 +0000030000020000000000000052000a000002000810000080000010400000018000000000000000201000200000000000010000000000000102000000002000 161 P(OCC[N+](C)(C)C)(OCC(OC(=O)NC)COCCCCCCCCCCCCCCCC)([O-])=O -00000000000000100000000000081000000000200010004000004200000040000020010008000010000000000010000000000000000018000000000000001000 -00200000000011100000080000089000000000200030004120404200000060000024010008000010800080000210040100000000000018000000000000011001 -00200000002039101040080000089000000808200830004120c04200000460000024010008020010800084000210040100000000008018000000000040011001 -00200000002039109040080000089000060818200830004120c44220000460800024010108020012800084480210040300000008008018000000000040011601 +00000000000000100000000000081000000000200010004000000200000040000020010008000010000000000010000000000000000018000000000000001010 +00000000000010100010000000081100000000200030004120400280000060000020010008000014800081800210200000000000000018000010000000001011 +00000004800018100050000000281100000012200830404120c0028000006000002001000902001480008180021060000000000000001c000011000060001011 +00020004800018100050000000281100000012200a30604120c002a0100060100020110829030017800081c0029060000000000000001c000011000060001011 162 OC(CCCCCCCCCCCCCCC)C(NC(=O)CCCCCCC)CO -00000000000000000000000000000002000001000010000000000000800040000000010000008010000000010400000000000004000004000020000000000000 -02000000000001000000000000000002000001200010000000000000810c60000000010000048010800000010600000000000004000004008020400000000000 -02080000000001000200000000020002000041200010000000800000890c60000000010000068012808000010600000000000004000804048020400000000000 -02080000000001000200000000020502000241200011000000800000890c60800000018000078012808000410600000200400004000884048020420000080002 +00000000000010000000000000000002000000000010000000000008800040000000010000000010000000000400000000000004000004000020000000000000 +00000000000010000010000000200002000000000010000000200018800060000000010000100010800000000600000000000004002004000020000040000800 +00000000008010000010000040220002000000000010021000a00018800060000000050000120210800000000608000000000004042004002020000040000800 +000000010080500000100001402200820000000000100a1000e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c2000400000000000000100020080401001000010004000800000210060000000010080860010880000010210000000000200010006048009020002004000 +00002000000000000000000000000000000000000010000000000008000040000000010000000010000000000000000000000000010004000001000000000000 +00002000080000000000000000000000000000000010000080000008100060800000010000100010800000000200000000000000010004000001000000000100 +00002000080000000000040000020040000000000010000080800008100060800000010000120210820000000200000000000000010004000011000400004100 +00002000080010040000050000020040000000004010040080800008100061800000012000120210820000000200000000800000010004000011800400004100 164 O(C1N(CC2=CC=C(C3C(C4=NNN=N4)=CC=CC=3)C=C2)C2C(=CC=CC=2C(O)=O)N=1)CC -00400000000002002000000000000040000000018010001020024200051002000000000000000210004000000002000000000000000004000028000000000000 -80400000040002802000000000010040008000018010081061124200851402000000000004000210004c00000802030000000000014004240028000800000000 -80400004040002802100000000010040028020018810081061925308851402800000008004008211004d00000802030080000000014104240028800804000040 -8040080404000280212000000041004002802011881008306192530885140280008000a004208211004d40000802030084000000054104250028801804000040 +00000008410002000000000000000000000000010010001020024200051000000000000001000210004000000602000000000000000004008008000000000000 +0400000a450082a00000002000400000008200010210001021024200851020080000010005000210004003084e8200004000000000000400a008000000020020 +0400000e450082a0020000201041000000822801021a001029024200859420080401010005004210006003084e8280404080000000000402a008000000220020 +0400000e450082a0820020205061000000822801021a80102902420085b420080401010005004210006003484e8280404080040000080402a008408000220020 165 S(O)(=O)(=O)C1N(C)C2C(=CC(=NC(=O)N)C(=O)C=2)C1 -80000000042200000000000002008000000001000000000000000000082000000000000000000010401060000000000000000000000001000400000000000000 -c000000004220000000000008200800000000100004000000000000008b000000000000000000010401860000000000800000000000001000400440000000004 -c000000004220000000000008200800000000108004001000000000028b100800010000000004010401860000000000800000000000009100400440000000004 -c0000000046a0000000000008200800000000508044001000000000028b100800010080000004010401860000004000881000000000009100400440000000004 +00000000040200000000000002008000000001000000000000000000082000002000000000000010001060000000000000000000008001000000200000000000 +00000000040200000000000002008040000081000000000000058000082000002001000020000010001062040000000000000000018001000000280000000000 +002010000402200010000000020080400000810000000000000580000820000060010000200000100010620c0000000000080000018001040000290000000010 +002010000402200010000000020082400000810000000000000580000830000060010000200000100010620c00400010000c0000018141040000290000000050 166 P(OC1C(O)C(N2C3C(=C(N=CN=3)N)N=C2)OC1COP(OP(OCC(C(O)C(=O)NCCC(=O)NCCCC(O)=O)(C)C)(O)=O)(O)=O)(O)(O)=O -0000200000000400000000000000800000020100080020010400400080014140402c00000800001080010000000000008800000002000c01042800000c001000 -0000a028c0808400020000a088c0c20000020100080420018400400082034540402c40000800101080018000001000008800040802000c01052802000d0c1000 -0020a028d0808400020200a088c0c20000020100080420018400408082034540402c4008082210108001810244100000c840460c42882c11052a22200d0c3000 -0022a028f0808400820280a088c0c2020002010008052041a4004480c243c540502d4009082210108001814244100002c840464c42982c11052a22a00d0c3002 +0010a00000000400000000000000800000020000080020010000400880005140402800000800001480010020000000008800000020000401042002020c000000 +0090a04000008400220000808880800400820008080020918800400880025160c02800001a00001582010020000020018800040028006409042002020c000900 +2090a060120084402200008088a0801401820408080222918808c008a1025160c02819001a00001582010021008420018808040228086409042202422c000914 +2090a068120084412200008088a0803401860408082222918808c608a1025170cb2819009a0001958a050021008420018808140229086409042202622c102994 167 O1C(OC(=O)C)C23C(C(C(CC2OC(=O)C2=CC=C(O)C=C2)C)(CC=C(C)C=C)C)CC(O)C=C3C1OC(=O)C -02020080200840000000000001000002800002400400000000000000000000040000000000000010005080000108002000080880000000200438000000000020 -02020098200840100200000001800202800022400410080080000020010000040000002000080010015484041108022010080a80000000249438000001000020 -52020098200844144210000001b002028000264004100800800000200100008400000420000a0010815484041108022030080a8001000025947a000001000320 -52020098201844144310000001b002028000264804108804800804220100058440000420000a0010815484041108026030080a8201000025947a000001001320 +02020008200840080000000000000002800002000400000000000000000000000000000000000010005084000108002000080880000000200c38000000000020 +02020028200840580210100000800006802022000400000080100100000000000000000000800010015c86001108022018080a80000000208c38100001000220 +02020028a00854d82210110a008200068020220004000004c0100300008000200014000000800810015c87001108022218080a80200000209c38100001000220 +02020028a00854d82210110a00c200068020220004008004c1100300018000200014000000800810015c8700150802a298080a9020200020bf3c100001000262 168 OC(=O)C(=CC1=CC2=C3N(CCC2)CCCC3=C1)C#N -00000000000000000800000000000000000000000022000000000004000000000480000000000210400001000000000004000000400085000000000000000000 -00080000002000000810000000000000010000000022400004100004000000802480000000020210400001082000000004000000400085000410008000000000 -0008000000300000081000000400000001100020002241100610000c000004802580100000060210400001082000010004000000400085000410018000000000 -0008002000300000081000000400000001100020002249100610000c000204802580100000860210400001082000010004008000400085000410018008040000 +00000000000000000000000000000000000000800020100000000004000090000080000000000210000041000000000004000000400005000000000000000000 +020000000000000000201000000000000000008000201000400000640000988000812000000002100000410000208000040000004000050000100a0000000000 +028400000000000800201000000010000480008000201000400100640008988000812000000002100000410000208800050000004000050000140a0000080000 +02c400200000000804201400800010000480008000201000400100640208988000812000000002100010410010208800050000004000050000140a0000080000 169 S1C2N(C(=O)C2(OC)NC(=O)C(NC(=O)N2CCN(CC)C(=O)C2=O)C(O)C)C(C(O)=O)=C(CSC2N(C)N=NN=2)C1 -00000004000440000002100102000002800002010011200040001200000008060400004000000014401000400000000010000000020004800200000000001100 -0082010400044004800a1001028000029001020114112000c00016000000080604801140400080144010004000000000100000001200a5800200000000007100 -008241040004440c800b10110281000290010203d4112100c00016100100080e04841140400080144030024000010000100000001600a5800280200000007d00 -018243040024460c800b10110281020290010203d4112100c00016100100080e0484115040048014403022402a010000100800001600a5800680200020047d00 +0002000400044800022200a002810002020002010011100040001000000019000000004000000010401000000000000010000000000004000080000100001000 +000221040a044808022200a00b814802020002010011518041009000000019000000004004000010501200004000004812000010000044900080000500001801 +0002a5040e044808462208a00b8149020200120100115988410190000000190004000046240400105012000040000048128000101800449000c1000500001801 +0002a5040e044808462208a02b81490282005201003159884101900000001b0004000046340484107012001040000048168100509801449000c1000580001801 170 S1C2N(C(=O)C2NC(=O)CC2N=C(N)SC=2)C(C(O)=O)=C(CSC2N(CCN(C)C)N=NN=2)C1 -00008004000004000000120090000800a00000010000200001001000801108020000004000000010401000400000200010140000040004000000000000001400 -08008104000004008089920090000800b080000190002000010110008011080200000040a046a012411010400000200010140000040084c00000000000005401 -08008104000004008089920090100800b0824001d0002300010110008011282200000060a056a01241101060a080200010140000048084d10820000100005481 -18008104000084008089920090100800b0824001d0042300010132008011282200000068a256a01251101060a081200410140004048084d30820000304005481 +0000000402000c000000028090010800200000090008000000000000801008000080004000000010401200000000000010040000840004000080000100001400 +0800010402000c000200028090810800200000090008000040098002801008110082004000000010411200008001200017060000840046800080000500001400 +0c00810c02004c0002000298908108012000000900088400400980028010081100820843000000104112020080c1200017060000840046800080000504001400 +0c00810c02004c0002002a98908108012004120900088c004009800a8010081100820843000800104112028080c1240017460000861056800080000d04001400 171 S1C2N(C(=O)C2NC(=O)C(=NOC(C)(C)C(O)=O)C2N=C(N)SC=2)C(C([O-])=O)=C(C[N+]2=CC=CC=C2)C1 -01000000008004000000100410208a00001000000000200001100000001408000000000000000010401800000002200014160000040004000000000000000500 -01000080008004000001906411208b000010000080102000011000500014084000000000a002003240180200000320001416000004000400020000a000014540 -01008090808004000011906411288b0000100100809020000110105000140c4000000000a912803240180200200321001416100804000400420000a0400145c0 -010090b0808004000011906411288b000110058080d820208110105010140c4000000000a912803240180200200321001416100804000482420008a0400145c0 +01000000029004000000000410218800001000000000000000100000001008000080000000000010401800000002400014060000840004000000040100000400 +01100000029004000000006410a18800001000000000000241100004001808410080400000000030401802008003400015060000840244002000042100000620 +05308000029004000040006c90a9880000100000001005024110800c003808650085400020000030411802008003410015060000850244002000042100000620 +05308000029006002040006c90a9880000100040001005424110800c003848650085400028400070611802008303410015060001854244202000042100000e20 172 S1C2N(C(=O)C2NC(=O)C(N)C2=CC=CC=C2)C(C(O)=O)=C(C)C1 -00000000040000000000100010000000000000010200200001400000000008000000000000000010405020000002200000000100020004000008000000000400 -00000000040000000001904010000000100000098208200001400000000018000000000080000096405020001012200000000100020004000008000002000400 -000000000400000001819040100800001000040982082500014010000000180000000000801000964050a0001012240000000100020204000008000002400481 -000000000400000001819040100801001004040982082500014010080200d80000000000801000964050a0011012240002000100020204000108000002400481 +00000000060000000000000010010000000000010200000000400000000018000800000000000010405020000002000000000000800004000008000100000400 +40000000070000000000004010810800000000010200040041400000000018000800400000200010405020008003000080020000a04004000008000102000400 +400000000700000000808040d0910800000000010300040041c00000000018002800400000200090415020008003000084020000a04004000008100103000400 +400010000700000000808040d2911800000004010300040041c00000000018002800400000200190615020008003000084020020a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c00040000060100040010040120000800000400201000000000000000000000000000000401000 174 O=C1N2C(CCC2)C(=O)NC(CCCCNC(=O)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC1C(C)C -000000040000010000100000000000000000060000002400000040000000400004a0000000000012085000000002020000008100000000000008000000000400 -208000840005010000100040100100002520460000022400010050000000410044a0000000100012085080200002020000008100000020400108000040100400 -20a00194020501000390024010010008252846000202a400010050000008c10044a0040020100012085980200802020001008100020020440108000240100400 -60a00194020501421790024010010008652846080302a400010050020008c10044a20400a0100012085980202802120001088500020020440108000340100400 +00009000000001000000100000000000000016000000300000004000081050000280000000000012005000000002000000008000000000000008000000000400 +0004900008010100000010401100100028001600000030100120600008105040428001001000003200d000001002000000008000080000000108020012000400 +000c9050080901000080104111001000282016000000381001a26000081070405380010c1840003200d000001006000001008000480008000108020012030410 +000c9050080901000090904111003000282a16400000381001a26000081870405380010c1940003a40d02400100602000100800048000800058802001a130410 175 ClC12C3C(CC(Cl)C3Cl)C(Cl)(C1(Cl)Cl)C(Cl)C2Cl -00000000000000000000000000000011000080000000000000000000000000000000008000000000040080040000000000000000000000000040002000008000 -00040000000000000000000000000011000080000210000010000000000000000000008000000000040080040004000020000800001000000040002000008002 -08040000000040000000000000000011000080000210000010000010000000800800008000000000040080040004100020000844001000000040006000008002 -08040000000040800000002000000011000080000210000010000010000000800800008000000000040080040004100020000844001000000040006000008002 +00000000000000000000000000000011000000000000000000000000000000000000008000000000000080044000000000000000000800000040002000008000 +00000000000000000000000000000011000000000000020040000000000000000000008000000000000080044004000000000800401800001040002000008012 +00000000000000000000000000000011840001200000020040000100000000000000008000000000004084044004400000000800401800001040002000008212 +00000000000000000000000000000011840001204000220040000100000800000000008000000000004084044004400000000800401800001040002000008212 176 ClC1=CC2N(CCCN(C)C)C3C(SC=2C=C1)=CC=CC=3 -00000000000000000000020000000800000000000000000200801000000140000000000000000000005000000002020000002000000001200028000000008000 -0000200000000100000002000001080000800000020002030180100000014008000000040000000000500040400202004000a000000001200028600000008000 -0000200020000100008003000209080400800000020843030180300000014008000000060000000000500040400612004001a004080001200038600000008000 -0000200020000100008003000209080400800000020843230180380004014048080000060000001000500140500612004001a004080001200038600000008000 +00000008000000020000020010000800000000080008000000000000000040000000000000000000005000000002020000002000000001200008000000008000 +00000008000002020200020010000880000000080008000003080000004040080000000c04000000005000400002060000002000004001200008400008028000 +00000008000002020200020016000c80000000080008000003180000004040084000000c040000020050004000060601000020000e4001201018400008828000 +00000008000002020200021116000c80000000080008000003980000004040084000000c040000020058005010260601000020000e4001201018480008828000 177 O1C2C(=CC=CC=2)C(=O)C=C1C(O)=O -80000000000000000002000080000000000000010000000000000000010000002000000000000010005000000002000000000000000005000000000000000000 -804040000000000000020000800000000080000100000000010400000100000020000000000000100050000000020000000000200a100d000000000000000000 -8040400400000000000200008020040000800001000000000104000001000100a0000000400000100050000020020000000000200a100d000000000000000008 -8040400400040000000200008020040000800001000000000114000001000100a0000000400000100050000020024000000000200a100d000000000000000008 +00000000000000000000000000000000000000010000000000000000010000002000000000000010005000000002000000000000008005000020000004000000 +00800000000000000000000000040000008000010000010001000000010000002010100000000010005000000002209000000000008005000020000004000000 +00800004008000000000000000140010008000010000010001000180010100002010100000400010005000100002209000000000008005000020100004000000 +00800004008000000200000000140010008000010000010001000180010100002010100008400010005000100002209000000000008005000020100005000000 178 OC(C1N2CC(C=C)C(CC2)C1)C1C2C(=CC=CC=2)N=CC=1 -004000000000400000000000000000000100000000000020000000000100000044004000000100000048800040028a0000000000000004000000000000000400 -004000000000400400000001000000800180000000000020011880400100000044006400000104000448800040028a0000000001020004201000000000000420 -004000040000400400008003020002800180000800000020031880400108000044006400000114004448800040129a0000000001220006201100000000000420 -004000040000400400008003060002800180000800000020031880600108008044006402000914004448800050129a1000000001220006201100000000000420 +00000000000040000000000000000000010000800400102000000001010010004000400000010000004080000202000000000000000004000000000000800400 +0002008000004000000000000000000003800080040010300110000141001000400041000001140000409800020a000000008201040004000000000000900400 +0002008408014000040000000002000053800081850010300110000141001000400041100091140008409820021a004000008201040004000000000000900400 +0002009408014004040000000002000053800281850010300110000141001000408841100091140008409820021a004040008201040004000000000000900408 179 P(OCC1(O)C(O)C(N2C=CC(N)=NC2=O)OC1)(OP(OCC[N+](C)(C)C)(O)=O)(O)=O -08000000100006000000000000001000000000000000004000000000001500000020000008000000001100000000000008400000000100010408000000011408 -18000000100087000000200008001000000080000020004000000000001500020020000018000000001180040000404008400040000100210508040000011408 -1880002410008710000020800800100004008200002000400000000000150002002000001c00180000118404000040400840005800090021050844000001140c -3880002410108710000020800800500004008200002020600000002000150002002000001c20180004118404000040401840005800090229070844000021340c +00000000100004000000000000001000000000000000004000000000001400000030000008000004081100000008000008400000000100010408020000001408 +140000003000840000b000000c001002000000000020004000000000001400028030000008000004081180002008010008400040000104010408020000001408 +948000003000840000b000000c00100204400200022000400000000000140002803090008d000004081180002008050008400040000904038408020000801408 +948004003000848002b00000ac20100204400200022000400000002000140022803090008d000004081180002008050008c08040000906038c0a020000803408 180 O(C1=CC=C(C2(CCCCC2)C2=CC=C(OC(CC)(C)C(O)=O)C=C2)C=C1)C(CC)(C)C(O)=O -00000000400000000000000000008000000000000010000000000004000000000080000000000010006001080040000000020000000004000008200000000000 -000000104000003080000000000080100000000000100080000000040000002000800010000000100860014c0240000000020000002004000008200000000800 -000210104000003080008000800080500000000000100080000400040000002000800010000000100860014c0240000004020000002004000208200000001800 -000210104000003080008800800080580000000000100080000400040000002000800010000000100860014c224000000402000000600400020820000c001800 +00000000400000000000000000008000000000000010000000000004000000000082000000000010006001000000000000020000000004010008200000000000 +00040010400000048000000000008010000000010010000000000044000000000082001000000010006001440201004000020000000004010208200000000000 +00041010400000048000000000028010000000010010000000000044000000000082101000000010006001660209004000020000000004010288202002000000 +0004101040000004800000000002801000000001001000000080004c000000000082101000000010006001660a09004000028002000004010288202002000000 181 ClC1C(C2=NCC(=O)NC3=C2C=C([N+]([O-])=O)C=C3)=CC=CC=1 -0000200000000000000000000801000000000080000000000042400801000000000000000000000200500400000200000000000000000100000a080000008000 -0000200000000000000000008801002001800080000200001142400801000400000008200000040200500400000300000000000000204100400e080000008000 -1000200440000020000000008801002001800081008200001146400801000400000008200000040200500680000320004000000000204100420e080000c08110 -1000200460000020020000008809002001800081008200001946400801002400000008200000040300500680000320104000000020204100420e080800c08110 +0008200000000000000000000000000000000080000000000042400809000000000000000000000200500400000200000000000000000110000a000000008000 +0008200000000040000200008000012020800090000200002142420809000200000000000000000200500400000300000000000010000110000a000000008000 +000820050000006000020000d010012120800290000220002142430809002200000000000000200240500400000300002000000030000110000a000000408000 +000820050000006000030000d011012120800290000220002142430809002202000000000000a00241501400000300102000000030000110004a000004408000 182 Cl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a00000000002000400000000000000000408000000008000 +20080000004000000000010001000000000800000000000000000000000000004000000000014000a000000000a2000400000000000000000508000040008000 +20080000004000000000010001040000000800000000000800000000000010004000000000014000a000000000a20404000000008000000005080000410c8000 +20080000004000000000010001040000000800000000000800000040000010004000000000014000a000000000a20404000000008008000005080000410c8000 183 O(C1=C2C3C(C(NC)CCC2=CC(OC)=C1OC)=CC(=O)C(OC)=CC=3)C -80000100000400000000000002080010000000000002000020000000010000000100000000000400405000000000020000000000000001002000000000002000 -c200018000040000000000000248001080200000010a0800200000000100020043000000008004204050000000000a1000010400400001002000000000002000 -c2200180000400000000000302480010c02200004d0a08002000000005000a004300000000c004204050080001000a1000010400400001802000000000002000 -c2200180008430000008000302488010c02200004d0a08012002000005100a004300000001c004214050080001800f3020010400400001802000000020002000 +00000100000400008000000000080000000000000000000020000000010010000100000000000400005040000000000000001000008001002000000000000000 +40000100000400008800000000080000000000000000050828000002410012000100000080800400045040010000009000001004008001402100004000000002 +4000010000040000880400000208100000000000000005082900101241001200110040008180040104d040210008009000041004008001402100004000000002 +4002011000044001880400080308182000000000000005082900105241001228110040008180040504d04021000c009000241004008001402100004000000042 184 O=C1N2C(CCCC2)C(=O)NC(CCCCCC(=O)CC)C(=O)NC(C2C3C(=CC=CC=3)NC=2C2=CC(OC)=CC(OC)=C2)C(=O)NC1C(CC)C -000000040004000000100200000000420000070000100410000080000100400005a0000000000010087080000002020000000180000001000002000000004400 -2004008480040000005002011001044a4180070800d20610010080040100410205a0000000104090887080200002820000020180000001400002801040005420 -200402a48004100802d002013101144a41c007088ad28610010884040100c10285a0000020114092887880200102920000020180000041400012821040145c20 -210442b48104104802f2020131011c4a41c00708cad28610010884040100e50285a800002015409288788020011292000002038000004140001282114194fc20 +00001000400400000000120000008002000016000010100000000008091050000380000000000010007080000002800000000000000001000002000000004400 +000414004a040000020012411410a00200841600009010104120200c09505000038001801010023080f480001002800000008000000801000002000002004400 +008414045a0601000a0012411410a0820c84160000b030184128240c095050000784018430901230c2f480061046828000008220400801020002000003004410 +008414045a0603000a4012411410a0820c8d160000b430184129240c097050040784018430b012b0e2f480471046828000009a22400a01020442020103804410 185 OC1(C2(C)C(C3C(C(=O)C2)C2(C)C(=CC(=O)CC2)CC3)CC1)C(=O)COC(=O)C -4040000000000000000040000000002182000a000002000000000004000000004000000000000010001000000008020000000000000101120000000200200080 -4040002080000000010840800040002182000a00000200a0000008040000000240800000000000120010004000080a0000000000008113120003000200200082 -4042002080000000090840801440002182000a00000200a00000080400000082508800000800001200304040200a0a2000000010008113120003000200280082 -c0420024804100000b2842801442002182400a00000200a02000080400000082508800004800001200304044200a0a200080001000811b160003000200280082 +40000000000000000000400000000021820002000000000000000004000010001000000000000010201004004008000000000000800101020000000000000010 +4000001080000000000844000000002182100210000002000000000600001000100500800000009020100400e028000000110000802101020000000000010010 +420000108000004000084400010000218210b210000002000000000600011000101500800000419020100400f028000000314800802101820000000000012011 +420000108108004000084400010000218a10b210800012080000000600015000901520800400419020108400f028000000314800802101820044000100012011 186 P(O)(O)(=O)C1=CC=C(C(N)(C2CC2)C(O)=O)C=C1 -80000000000000000000000000000001000200000000000040000002000000000020000000000010004000002000020008020000000004000008000000000000 -80008000000000000000000000000001000600000000000040008002004000000020001000000010004004002000420008060000000004000008100100000000 -80008008000000000000000000000001000600008000000040008002005000000020001000000010004004102000420008060000000004000008100100000101 -80008008000000000000000000010001000600008000000040088002005000000020001000000010004004102000420008060001000004000008100100000101 +80000000000000000000000000000001000200000000000040000002000010000020000000000010004000002000000008020000000004000008000000000000 +8000000000000000000000000000000100060000000000004000800200401000002000100000001000420400200040000c020000000404000008100000000000 +8000000800000000000000000000000100060000000000004000800200501000002000100000001000520400200040000c020000002404000008100000000101 +8000000800000000000000000000000100060000040000004008800200501000002000100000001040520400200040000c020001002404000008100000000101 187 O(C1CC(C)(C)CC(C)C1)C(=O)C(O)C1=CC=CC=C1 -00040000000800000000000000000000800000000400000080000000000000000000000000000210004080000002000000000180000004020008000000004000 -800400000008000000080040080000008000000004080000810000000000000200000000000002900040d0010002000000000180000004020008000100004080 -800400002008000000c800400828000080000000040c0400810400040000000208001000000002900040d8010002000000000180000004020008000100004080 -800400002008000000c800400828000080000000040c0400810400440000000208001010002002904040d8410002000000000180000004020008000100004080 +00040000008800000000000000000000800000000400000080000000000000000800000000000010004080000002000000000080000004020008000000004000 +000400000188000000000040080000108000000004000c0081000020000000022800000000000010004090010002000000000080020004020008000000004080 +000400000188001000a00040080000108000000004000c00810c0021000000022800100000000010004090012002002060000080020004020008000001004080 +000400000188001000a00040080000108000000004000c00810c0021000080022800108000000410004090012002002060000080020004030008000011004080 188 OC1N2C(C3C(C2(C)C)CC2=C4C(=CC=C2)NC=C34)C(=O)C=1C(=O)C -0000010002000000000000000000200080008a00000100002000800400000000000000000000081000d040000002000000000002800000400408000010000000 -0001014002000000000c000420402000c0008a80000100002000800400000004000020000404081000d040000002000000000802800000400448200010000000 -0001034202000404000c000420402020c0008a80100100002000800400000004000020000404081102d0600000020082001008028200404004c8200010000040 -0001034202000404000c000420422020c0248e80100100042000800400000004010020000404081102d06100004220820010080a8200404014c8200010000041 +0000010002000000000000000000200080008200000100002000000400000000000000000000081000d04000c002000000000002800000400408000000000000 +000101000200000042000004800020008000c200000100006000000400004000000000000400881000d05000c002000000100002800040404408200000000000 +0001010002001000420a0004800024208000c20000010200600000040000c000000008600440881007d05000c00200000010000280004040440a220001800000 +000105000a001000420a0004801024208000c20002010210600000240000c040000008600440881007d05000c00200000010010280004040441a220089800040 189 OC1(C(C)C2C3(C(=O)NC2CC2=CC=CC=C2)C(C=CCC(C(=O)C(O)(C=CC3OC(=O)C)C)C)C1O)C -0000000120000200000002000000000180000e00040000008000400000042000000000080000001220d80000000a02000000008000010000040a000000000000 -00000003200102000000024100100001a0000e00040000008180400200442000000000480000081220d80200120a1200a000028000050000050a000000000040 -01000013200102100080034100100201a0000e01040002008180400200462102000110684000081220d80200120a1200b500028004050000050a100000000050 -21400013200102100080234100100201a1000e011400020081804a0600462142000110684002081220d80201120a5200b500028404051000050a100000000258 +0000200120104200000020000000000180000e00040000008000400000042000000000080000001220d00000000a00000000008000010000040a000000000000 +04002001201142000010284000000001a0000e02040000008100400200042000040800080000081220d00008100a10000010028000010000450a000028000020 +04002011201142080090284020010005a4080e42040000408500400200042000048800080800881228d00008100a90000530028000110000450a000028000020 +040060153013420820903840a0010005a4080e42040000408500401200042000448811080802881228d00108100a90040530028000110080450a000028000020 190 O(C1=CC2C3C4=C(C=C[N+](CCN5CCC(CCCC6CCN(CC[N+]7=CC8=C(C=CC9NC%10=C(C=C(OC)C=C%10)C=98)C=C7)CC6)CC5)=C4)C=CC=3NC=2C=C1)C -0000200000840000000000000800080000000088000000002000100000004000050000000800000008200000000002000000000000220100000a000000000000 -0020201000850040000810008810080000000888020000002001100000004002050081000800000008200000020002000100000400220900410a002000014000 -002020110485204000081000a81048000008088802200001200110400000c0120580810008000a4008200000420002100128000400220900c10a002000014102 -0020611104852040400c1000b81048020008088806200203201110400010c01205808b0008000a6008200000420002100128000400230d00c51a012020214102 +0008200000840000000000000000080000000088000810002000000000115000010000000000000000200000000000000000000000220100000a000000000000 +0028221000840000000200408800080000000098000810002000000000115000010081000001000000244000020000000402900000220900810a000000010400 +0028221000841002c002004088000800800002980008100824100010001150100100890020018008002c4000030004010602900100220900910a000000010404 +2028321000841002c00200408a080800800002980008380824900014001158180110890020018008002c40805300040106a2920100220900910a000000010404 191 FC1=CC(CC(=O)NC(C(=O)NC(C2=CC=CC=C2)C(OC(C)(C)C)=O)C)=CC(F)=C1 -80004000000000000000000000008002200002000000000000004000800000000000000000000210044000000002000000100100220001000008000000000400 -80024028000000020000104000008002201902000008400001004008800000000002000009000290044000040002008010100100220001000008000000000400 -80124028000000030080104100088002201902000008400201004008c00000000082000009480290044004840402008010104100220001000008000002020448 -8032402c000000430080104100088002a01902000008400201004008c08801000082000009480290046004840402008010104101220001000008000002020448 +80004000008000000000000000008002200002000000000000004000800010000800000000000010044000000002001000010000200001000008000000000000 +84004020018000000000104000008412208002000040440001084000800010000800000088000010044000040002001000130000200001000008000000004000 +8400402009800400008010c820008413208002000050440001084000800010000800000088000810244402040002001002130000208001420008000001004000 +840040a009a00400008010c820008413208002000050440003084000800010000800000088000810244402040002001026130000308001420008910003004000 192 O(C1C(=O)C(CCCCCCCCCC)=C(C)C(=O)C=1OC)C -00000000000400000000000012020008000000000210000000000000000040000100010000000000021000000000000000000000000000000000000000000000 -00000000800400000000000012020008000000000218800000100000000070000100010000200000821000000200000000200000000000000010000000000000 -800000008104000000011000120a0008020000000218800000900400100470000100010000220000821000000200000000200000000020000010000000000000 -800040008104000000011010120a0008020000004218800000900400180470c00100010000224000821000400200000200200000000020000110000000000001 +00000000000400000000000010020000000000000210000000000000000840000100014000000000001000000000000000001000000000000000000000000000 +00010000000400000000004010020000000000000210000800000000000860000100414000000010801000000204000000001000000000000000004000200000 +00010000000500000000104010220000000001040210020800800000000860000100414040020010801000000204000000001000000004200000004000200000 +00010000100500000000104010220008000001040210020800c00001080860100300414040020c10801000400204000000001000000006200000004000200000 193 OC(CCCCCC=C)C=CC#CC#CC(O)C=C -00000000000044000000000000000404800020000000000000000000000040000000000000000000000000010000000000404010000204000000000000000000 -02000000000045000000040000000504800020004000000000000000000040100000000100000000c00028010000002000404010000204000000048000020000 -02000000000045000000040000000504800020814000000000020000000540100000000100000400c14028010000002000406010000204040000048000020800 -02000000000047000000040010010504900020815000000020020000000540930000000100000400c14028010000002000406210000204040000048000060800 +00000000000044000000000000000404800020000000000000000008000040000000000000000000000000000000000000404010000204000000000000000000 +00000000000045000800000000000504800020004000000000000008000040100000000900100000c00008000000002000404010000204010000048000000000 +01200000000045000800400000000504800020004000000200020008000440100000000900100200c14008000000002100406010000205010000048000000000 +01200000000045000800480010000504800120004000000200020008000448120100000b00100a00c1400800000100210040611000020501000004a000000000 194 P(OC1C(O)C(N2C3C(=C(N=CN=3)N)N=C2)OC1COP(OP(OCC(C(O)C(=O)NCCC(=O)NCC)(C)C)(O)=O)(O)=O)(O)(O)=O -00000000000004000000000000008000000201000a1020010400400080010140402c00000800001080010000000000008800000002000c01042800000c001000 -00008028c0808400020000a088c0c000000201000a1420018400400082030540402c40000800101080010000008000008800040802000c01852800000d0c1000 -00008028d0808400020200a088c0c000000201002a1420018400408082830540402c4000082210108001010244800000c840460c02882c01852a00200d0c3000 -00028028d0808400820280a088c0c002000203002a152041a4004480c2c30540502d4001082210108001010244800002c840460c02982c01852a00a00d0c3002 +00108000000004000000000000008000000200000a1020010000400880001140402800000800001480010020000000008800000020000401042002020c000000 +00908840000084002200008088808004008200080a1020810800400880021160c02800001a00001582010020010000018800040020006409042002020c000800 +30908860120084402200008088a08014018204080a12228108084008a0021160c02819001a00001582010021018000018808040220086409042202422c000800 +30908868120084402200008088a08034018604080a32228108084608a0021170c92819009a0001958a010221018400018808040221086409042202622c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c04000000000000000000010008000100000000004000 +60020000004002040040000200020000000001000410000000000000000018000404000000004210001c04000040000000000000010008000100000000004000 +6002000100400204004000020002000040000100041000000000000000001c000404000000004210001c04000040000000000000010108000500000000004000 196 ClC1=C(NC2C(CC(O)=O)=CC=CC=2)C(Cl)=CC=C1 -00002000000000000000000000000000200000000000000000400200000800000000000000000010004000080002000400000000001004000008000000008000 -00002000000020000008002000000020200000040000000001400200000800000004008024000010004000484002004400000000001004000008000000008000 -00002000004020000008002000000c202000000400002000014002000008000000040280240001300040004860020044000c0000005004004008000000008020 -00002000004020000008002000000c202100400400002000055002000088000000040280240001300040004860020044000c0000005004004008000000008020 +00002000000000000000000200001000200000000000000000400000000000000000000000000011004000000002000400000000001004000008000000008000 +00002000080000000000000200003060200000000020000001400000800000000000000004000011004000400002000420000000001004000008000000008200 +00002000080000008000000200007060200000320020010009400010800001000000000004000015004000400002000420000001001004014008000000008200 +000020000800000084000002000070e0200000320020050009400010800001000000000004000015004000400002000420000101001004014008010000008200 197 ClC12C3C(C4C5OC5C3C4)C(Cl)(C1(Cl)Cl)C(Cl)=C2Cl -00000080000000000000000000000001000000000000000000000000000000000000000000000000000080040000000000000000000000000060002200008000 -10000880000020000000000001000001000000040000000000800000000000000000000000000100000080040000000000000000000000000060002208008000 -10020880000220000000000001000081000000040000000000800000000000000010000008000100000080040000000000000900000004000060002208008000 -10020c80000220000000000001000281000000040000000000800000000000000010000088000100000080040000000000000900000004080060002208008000 +00000080000000000000000000000001000000000000000000000000000000001000000000000000000080040000000800000000000000000060002000008000 +00000880000000000000000000000001400000000002000000800000000000001000400000000100000080040000000802000001000000000060002000008000 +00020880000000000000000000000081400000000002000000800000000000001000c00000080100000080040000000802000081000001001060006000008000 +00020880000200000000000000000081400000100002000000800000000000001000c00000080100000080040000010802000081000001001060006800008010 198 O1C2C34CCN(C)C(CC5=C3C1=C(OC)C=C5)C4CCC2O -00000200000400000010040002000000000000000000010000000004000000800500000000000400040040000002820000000000000000000428000000000000 -0000060000044000105014000284004004000200000021000000000420000080050000004000040404004000000a821000000000000000020428000010100000 -0001060000044000105014000284004004000200000061004000008420000080070000004000040404004000008ac21000003000000008024468041011100000 -0021060000064000105014000284004004000200000061004000008420008080070020004000040c44054400408ac21000003000000008024468041011100000 +00000000000400000000040002000000000000000000110008000004000010000100000000000404000040004000400000000000000004000428002000000000 +00000000000400005000040002040142000008000100110008000004000012000100080080000404000040004000403000080300000004000428002040400000 +800000000404000050000400020c014200000810010111000800000400003a000b00080280000404000050404000403000081320020204000428002040400000 +802000000406008050210420020c014200000810110111000800000400003a000b000a028000041400005040400040300008132002020c000428882040400000 199 N1(C2C3CCCCC3(C3=C(C2)C=CC(C)=C3)CC1)C -00000000000000800000000002000000000000000220000000000004000000000480000000004000000040004002024000000000000001000008000000000000 -000000000000008080010000020400000000020002200000000400041404000004c0000000024000000040004002024011800000000041020008000000000002 -000000000004008084012800020402000040020202300080020400041406000004c0000000034000000040004002024015800000000043028008002200000002 -800000000004008084012800020402200040020202300080020408241406000024c0000000034000400040004002024015800040000043028008002200400002 +00000000000000800000040002000000010000000200100008000004000010000080000000004000000040004000000000000000000001000008000000000000 +00000000000000a080000400060400020100000102001000080400040004100000c0880000004000000040404000000010400000000001000008002040400000 +00000000020001a080000c0006040002014000010a001080280400040004300001c0880000204001000040404000000010400000020003021008002041400100 +00004000020001a180000c0006440006014000010a001080280400040004300001c0880000284001400040404000000010400000020003021008002041400100 200 OC1C2C(NC(CC=2C=CC=1C1=C2C(C(OC)=CC=C2)=C(OC)C=C1C)C)C -00000000000400000000800008000050000004000600000020000004000000000100000000000400004040000002000000000100000001000408000000004000 -44042008000c00080000a00008040050000004000600080020000104000000200100000004004400004440000002001000040100010001000408000000094000 -44142008080c00280000a000880400502010040006001800a0004504000000200100000004404400004642000002001002242105010001000508000100094000 -44d42008080c00280000a000880400502050040006001800a0004504000000200100100004404400004643000002001002242105050201000509000110094001 +00080000000400000000800000000040000004000600000020000004000000000100000000000400004040000002000000000100008001000408000000004000 +000d1008000400010000a00000040040000004000600081020000004000004208100000004000400004040400082001000041100008001000408120000084002 +100d1008100401010000a00100040840000004001600289020000004020004288100004094000400024441400086001000041900008001000408120000084002 +100d100c900401410000a001000408400000440016002890a0000084020004288100004094001400024441480086001002041900008001200408120000084002 201 S(O)(=O)(=O)CN(C1=C(C)N(C)N(C2=CC=CC=C2)C1=O)C -000000000040000000000200020080200000000002000010000010000022000000000800000a0000005000000002000000000000000000020008000000000000 -000000000040000000001240820080210020000102000010010010000022000000008800000a000000500000040210000000000000000002200a000000004000 -480008000840000000a01240820480210020000102000010010010020022000010008800100a000000500000050210000000000000000002200a000000004000 -480008000840000004a012408204802100200001220040100100100a0022000010008800100a000000500000050250000000000000000002200a002000004000 +000000000040000000400200020080800000000002000010000010000020000000000800000a0000005000000002000000000000000000020008000000000000 +000000000040000000400240820080800000000006000010010050000020000000000800000a0000025000000002000220000200000000022008000000004000 +000000000040000000c00244820080800200000006000010010050000020000000000800000a0002025000000002000222400200200002022088000000004000 +000001000040400000c00244820080800240000006000010010050000020000002000800000a000202500001000200022240020020000202208c000000004000 202 ClC1=CC=C(CC(N)C)C=C1 00000000040020000000000000000000000002000000000000004000000000000000000000000000006000000000000000002000000000000008000000008000 -00040000040020000000000000000800000002000000000100004000800000000000000000200000006000400000000000002000400000000008000000008000 -00040000040020002010000000000800000002000000000100004000a00000000080000000200000006000400000000000002000400000800008000000008000 -00040000040020002010000000000a00000002000000000100004000a00000000080000000200000006000400000000000002000400000800008000000008000 +00040000040020000000800000000800000002000000000100004000800000000000000000000000006000400000000000002000400000000008000000008000 +00040000040020001000800000000800000002000000000100004000a00000000000000000000000006000400000000000002000400000800408020000008000 +00040000040020001000800000000800000002000000000100004000a00000000000000010000000006000400000000000002000400000800408020000008000 203 S(CCC(NC(=O)C)C(=O)NCCC1=CC(OC(OCC)=O)=C(OC(OCC)=O)C=C1)C -8000000000000300000000000000000a000002000010200100004000004000104400000000000410000000010000000000000000020001000008000000001000 -8401000104002300080000000840004a000002000c18200100004000004000906420000400000410000000010000000000004000020001020008000000001000 -8401000114002340080400000850004a280003008c1a2011000050000040009064a0000400010c10000000010000000010004020020001060008000000001008 -84010001340023400804000008d0014e280803008e1a20110000500000400a9064a0000c00410c10000000010000400010904020020001060008000001001008 +00008000000013000000000000000002000002000010200100004008004810100400000000000410000004000000000000000000000001000008000000001000 +05008000040813000800008000000046000002000410200500204008004810900408000480000411000844000000000000000000000005000008000000001000 +05008000040813000a00008004040246000002000450200500204008004810920548000480280411000844000010800000000000000005800008000000201000 +05018000040813001a00008104040246000002c106502005002040280048109305480004802804110008440002108000000a0000000005800008000000201000 204 O1C(C(=O)N2CCN(C3=NC4C(=CC(OC)=C(OC)C=4)C(N)=N3)CC2)COC2C1=CC=CC=2 -00500000200404020800000080000000000000000000000000000000011001000500008000000410004000000002000200000000800001000020000000000000 -0050600020040402083000008080800040200000000000000100002001104910050004800000041000400000000a021a00010200848011000020000000000000 -02506000200406030830000080808320482002100000001009000020011049108d0024c00001041000400400000a029b00010200848011000020000006000000 -02506000201406030830000880848324482002100400101049000020211049108d0024c00041041000400410006a229b01010200e49011000020000006000000 +0010200000040400000000000000000000800080000010000000000001100000010000000000041000400000020a000200000000000009000020000000000000 +0010200000040400002000000090810000800080006210000140100401100000250000000000041000c00000020a001200408000040009000020002000100400 +0010202200840400102000000090811000a80084006210010142100401d004002d0000010000041080c00000020a001200c081001c0009000020002040100500 +0011202202850420102000001090815200a81084806210030142100401d084002d0000010000041080d00000020a001208c081003c0009000228002040140500 205 BrC1C(CN(CCCl)CC)=CC=CC=1 -04000000000000020000000000000000020020000010000800000040000100000000000000000000004000080002000000000000000000000000200000000000 -04000120000001020100040000000000020020000018000801000040000100000004000000000000004000080002000000000000000000000000204000000000 -04000120000001020100040000000800020020000018000801040440000100000004000200000020004000080002000000000000000004000200204000040000 -04000120000001020900040000000800020020000818000801040440000100000004000200000020004000080002000000000000000004800200204000040000 +04000000000000020000000000000000020020080010000800000040000000000000000000000001004000000002000000000000000000000000200000000000 +04800000000001020000000000000080020020080010000801002040800000000000004800000005004000200002000000000000000000000000200000000000 +0c800000000001020000000000000080020028180010000801002040802000000000804800000005004000208002000000000000000004000100200000000000 +0c800000000001020000000000000084020028180010000801802040802000000000804800000005004000208002000000000000000004000100240000000000 206 O=C(NCCCC/N=C(/N)\N)C(NC(=O)C(O)CC(O)=O)CC(C)C -80003000040000000000000000004002000002000000200000000000000040000000000000100072000000000000000000000000020004000008000000000000 -84003001040000000000000010424202000013000000200000000000000040005002000000100072000080004000000000000000020004000008000000000000 -84003001040004000000000010424243000093000000200000000400090a4000500200000010007200008200400000000100000002200c000008000000000000 -84003005040004000000000030424243000093002002200000000400090a4000500200000010007204008200480100000100000002200c000008000040200001 +0000a000040010000000000000004002000002000000200000000000000050000000000000100072000000000400000000000000000004000000000000000000 +0000a000040010000000000400024202000012000000200000080000000050005000000004100073000040000404000000001200080004000000000000000000 +0000a0000400100000000604000242020400120a000020000008000000005000500000000c100073000440200404800000201200080004000000010808000000 +4000a0800400100002000604000242020400130a000020000008000080005000500000000c100073000450200404800240a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e0000821010000204000000000000008001000410000000080000 -800000000010000000001001000200080000004003100000009114041804608000000100050e0000821010400204200200000200008001000410004000080000 +00000000000000000000000000020000000000000010000000000004000860000000014000000000001000000000000000000000008001000400000000000000 +00000000800000000000002000020040000000000110000000000804000860000000414000000010801000000204000000000000008001000400000000000000 +0000000080000000000030200022004000000000011000000080084400086000000041404003009080100000020400000000000000c001000400000000004002 +00000000800000000000302000230040800000000910000000c0084408086210080041404003089080100040020400000000000000c001000400000000004002 209 O=C1C23C(CC(C(C2)=C)C1)C1(C)C(C(C(O)C(=O)C1)(C)C)CC3 -00020000001000004000000000000000a200000000200000000000050004000000000000000000000010c0000000020000000000000000020400000000000080 -02020000001000004202000000000000a280020000210040000000050004000000000000000000200014c80000001200000002000010000a8400000000000080 -02020000001200204242000020000200a280020000211040000002050004022000000000040000200014c82000001200000002000014008a8400000040000088 -02020000001a00204242000020000200a280020000211040000002050004022000000000040000200214c82000003200000002000014008a8400000068010898 +000200000012000000000000000000008100000004000000000000050004100000000000000000000010c0000000000000000000800100020400000000000000 +000200100012000002000004000000208120800004000000000000070004100800000800000000000018c0000000000000000024800108020402000000000100 +020200100012008002000004000000208120c00004200005004200070004100800400a00001000000018c0000000000400004024800108021402080010000100 +020200100012008002000004000000208120c000042004250042200f0004100800400a00001000004018c0004000000400004024800109021402080010000100 210 OC1=C(C=CC(OC)=O)C=C(O)C=C1 00000000000400000000000000000000000000000000000000000000000001002000000000000010200000000100000000080020000005000408000000000000 -00000000000400000008000080000000000000000000000000000000000011002000000000000210200000000300000012080020040005000408010040000000 -00000000000402000008000080000000000000402000000000000000000011002000080100020212200000000304000012080020040005000408090040000000 -00000400000402000008000080000000000000402000000000000000000011002000080100020212200000000304000012080020040005000408090048002000 +00000000000400000008000000000800000000000000000000000000000011002000000000000210200000000300000012080020002005000408010040000000 +00002010000402000008000000000800000000000000000000000000200011002000080000000210200002000704000012080020002005000408014040000000 +000024100004020000080000000008000000000000000000000000002000110020008800000002102000020007040000120c0020002005000408014040000000 211 O(C1C2(C)C(C3C(CC2)C2=C(C=C(OC(=O)CC)C=C2)CC3)CC1)C(=O)CC -00000000000000000000000000008002a00008000012000000000004000000100000010000000010002000000000020000001080000001200008000200000000 -00000010010040050000000000108002a0000802401200001000010408000014000001010400001000202000040002000000108000140120000880020000000a -080000120100400500100c0000148002a400080240120100100001140804001500000101040000100020200004000200080010a020140120800884024c00000a -080810120100400d00100c0000148042b400080240124900100001140804021500080141040000100030a00044000200080010a020140120800884024c00110a +00000000000000000000000000008002800000000010000000001004000010101000000000000010002000004000000000000080000101200008000000000000 +0000001000000000400000040001a002800002024014800000001004040010101400000000000010012000004400008000101080000101200008810000000100 +0008001000400002400010040209a042822002024014800200001004040018101420008000000010012300004440088000141080000101200008810001000100 +0148c01000402202500810050209a042822002024014808200001044040058101420009000000010032300004440088000141080000101604008810001008100 212 O(C1C=C2C(C=CN=C2CC2=CC(OCC)=C(OCC)C=C2)=CC=1OCC)CC -00000000000002000000000000000140000200000010000000004000010002020000000400000400000000000000000000000000000001000008000000000000 -00080000040002000820000000000140040300000010000000414040030402020000001400400400200008000000000000000000000001000008000000080000 -02080000040812000824100000000140040300000050000000414048030406030000001400400c00201008800000000040008001000001000008000100088000 -020800000428120008241000000001400c0300008050000000414048230406039000845400c02c00281008800000004140008001000001000008000100188000 +00000000400002000000000000000100000200000010000000004000010080020000000000000400000000000400000000000000000001000008000000000000 +000000004400020008200000000081404002004000100008000040000108800200000010000006000000000c0400000000000800000001000008000001000000 +0000000144100200082000000090a140400200c000100008000040000908800220800010000006000000800c040040a010000c00000011000008008001000100 +800000014410020008a000000090a140401200c001100208000040100918811220800010000006008800800c040048a010000c00000011004048008001000100 213 O(C(C)(C)C)C(=O)C1C(CC(OC)=O)=C(C(OCC)=O)NC=1C -80004080000402000000000000008000200001400211000000000000000001004000000000000010020000000000000000000000000000000002000000000000 -800050a1000402000400000080108000200005400211000000040000200001804000400200000010020800000000000000000000000000000002000000000200 -800050a1000402000400000080108000200005c00211000000040000202001804001400200000010020800000400000000000000800000400002000000024200 -800050a1000402000400000080108000241005c00211000000040000202001804001400200002010020800400420000000000000800000400002010000024200 +80004000000402000000000000008000201001000211000000000000000001000000004000000010000004000000000000000000000000000002000000000000 +80004020000403000090000000008000201001000a11000000000000000101000100004000000013000804000000000000000080000000000002010000000200 +80004260000403000090200020008000201001000a11000000001000041101000100044000010013000804000000000000000090000000000002050000000200 +80004260000403000090200020008000201001000a11000010001000041101000100044000010013000804000000000000000290004400200002050000000200 214 S(CC)/C(=N\C1=CC=C(C(F)(F)F)C=C1)/N -00000000040000000000000000000000100000000010004000000000000000200000000000000000004000002002080800400000000000000008000000000000 -00000000040000000000000000000000100000000010004000000080010000200000000000000010004400002002480c00440000200000000008080002000000 -00000000040000000000000200000000100000000010004000000080010008200040000000000810044400002002480c00440000200000000008080002080000 -00000000040000080000000200000000100000400010004000000080010008200040000010000810044400002002480c00440000200000000008084002080000 +00000000040000000000000000000000100000000010004000000000000000200000000000000000004000002002000800400000000000800008000000000000 +00000000040000000000000000000000100000000010404000000000010000200000000000000010004400002002404c00400000000000800008080002000000 +00000000040000000000000200000000100000000010404000000000010008200000400000000810044400002002404c00400000000000801008080002000000 +00000000040000000000000200000000100000400010404008000200010008200000400010000810044400002002404c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c020000000001 -0000001000000000008000400000000410000208800802011100600180000010000080000404001000600000000320440000090001008504000c020000000101 +00000000000000000000000000000000000002000000000000000000800000000800000000000010006000000002200000000800000005000008000000000000 +0044000001000000000800400000000010000200000000000100000080000010080000000400001000e000000002200000000800000085040008000000000000 +8044000041000001008800408000000090002200000000000101000080000010080000000400001000e000000002201400000800000085040008000000200080 +804400004100000100880040800000009000a2000000004001010000800000100c0000000400001000e00000000220140000080000008d040008000000200180 217 FC1C(N2CCN(C)CC2)=C(F)C=C2C(=O)C(=CN(CCF)C=12)C(O)=O -00020000000000008800000102020000000000010000000014001000010000000400000000010210001100000000000000000000208005000000000000000000 -00028000000000008800000102020000012000010030080014001000010000000400008024014230401104000000000000000000208045004000000800000000 -00428400000000118800000102020000013004018830080014201000010000000400008024034230401104000008000000000000208845004000090800000000 -00428400200000118810000122020000013004418830080016221000010001100402008024034230401104000008000000000000208845044000090800010000 +00020000000000008000000002020000000000810008100014000000010000000000000000010210001100000000000000000000208005020000000000000000 +0002100000001000800000000a02028000000081001810401400000001000000000000802403021000110400000080000000000020a005020000002000004001 +0002100002011040800820201a02028000000081001810403402000001104000000100802403021000110400080080000000000020a005020000012000004001 +0002102002011040800820201a02028000000081801c38403402810001104000004900802403021000110400080080000000002020a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c00010284488190045400006206120840008084400001200128400008000000 +00000008000000020000000010000000008000080008100000000000000040200000000000000000005000002002020800000000000001200028000000000000 +00000008000002020000004010000080008002080008100001080002000040280000000800020010045400002002060800008100004001200028400008020000 +00000088000002020000104014000880008002080008100001080002000040285200010810420012845400002006070901208100024001201028400008820020 +00004088018002820000105014000880008042080008100001080002000040285200010810c20012855400102006070911208100024001a01028480808822020 219 FC12C3(C)C(=CC(=O)CC3)CCC1C1C(C(O)(CC1)C)(C)CC2O -00000000000000000000000000000020820000000002002000000004000100000004000000000000041000004200020000080000000101020400000000000400 -0000000000002100010800000000002192000000000200a0100000040001000000840000000000000411000042000240000c0004000101020400000000802420 -0000000020002510010800024400002192c00080000200a01000000c0001081800840400000000000411000042000240000c0004000101020400000000812420 -0000000020042510010800024400002196c00080000200a01080000c0001081800840400000000081415080042080240000c0004000101020400000000812420 +00000000000000000000000000000020820000000000000000000004000110000004000000000000201000004200000000080000000101020400000000000000 +01000400000000004008040000000020820000100000020002000024002110400004008000000000201000404200000000080000000101020418000080000008 +23004400100100a04008040200000020820000100400020002008024042110400004028000002000201000414200000000085000000101020418000080000008 +23004400100100a0400804020000002082000050040002000220802404215040000402800000200020b000414200004000085000080101820418000080000008 220 FCC[N+]1(C2CCC1CC(OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)C2)C -00000000000800000000000000000000100002000000000000400000000000000000000008000010004180002002020000000081008000000008000000000000 -0000000001080000000000400040000012000200000000008140000408000000000010010800001000418080200202000000408100800000000a000000004000 -0000000001080000008000400040001012000204000004028140000488000400000010010800001000c18081200202000000408100800201000a000000084000 -00000000010c800000804040004000101200020400000c028141000488000402000010010800001000c18081240202000080408100800201000a000000084000 +00000000000800000000000000000000100002000000000000400000000010000000000008000010004180002002000000000081008100000008000000000000 +0800000001080000000000400040000010001200000000008140000400001000000010200800001000418080200200000000008101810000000a001000000000 +0800000001082000008000400040001011101204000004028140200400001000000010201800001000418081200200000000008101810000000a001000000000 +1800100001082400008000408040001411101204000014028140200400001000000010201800001000418081200200000000808101810000000a001000100000 221 P(OC1C(C(O)=O)=CC=CC=1)(O)(O)=O -00000000000000000000000000000010000000010000000004000000000000400020000000000010004000000002000088000000000004000000000000000000 -00000000000800000000000040000210000000010000000005000000008840400020000000000010004004000002000088000000000004000000000000000000 -00100000000aa0000000000040000250000000010000000005000000008a40400020000000000010004004000002000088000001000004000000000000000000 -00100000000aa0000000000040000250000000010000000005000000008a40400020000000000010004004000002000088000001000004000000000000000000 +00000000000000000000000000000000000000010000000004000000000000400020000000000010004000000002000088000000008004000000000000000000 +00000800000200000000000000000200000000010000000005008000008000400020000000000010004004400002000088000000008004000000000000000000 +00000800800220000000000000000200000040010000000005008000008000400020000000000010004204402002000089000000008004020000000000000000 +00000800800220000000000000000200000040010000000005008000008000400020000000000010004204402002000089000000008004020000000000000000 222 O1C(CN2C3N=C(NC=3C(=O)N(C)C2=O)C)=CC=C1 -00000000000000000000008002040000000000000200009000021000001000000000008000200000005004000202000000000000000000000022000000000000 -0000400000000000404000800244000000000000020241900002100000100000000100801020000000520c000202000000000020000000040022000000000000 -00004000000100004040008002440000000000000a0241900012140000102004000100801020000000520e00020a004000000020010000041022000001000000 -00004000000100004044088002440020100000000a0241900012140000102004000100841020000000520e00020a004000004020010000041022000001000040 +00000008000000000000000002048000000000000a00008000021000001000000000000000200000005004000202000000000080000000000002000000000000 +00000008000000000000004002548000004000000a02008000021041001080000000000000600000405005000212000000000080000000040002000000010000 +00000008000002000000404002569000004001000a2200c0000214410010800000000000006000104054050002120008000000c000000004000a000000010000 +00000008000002000000404002569005004001000a2200c080021441001080000000000040600010c05c050802120008000000c000000004000a000040010000 223 O1NC(=O)C2=C1CNCC2 -00000000000000000004008000010000000000000002000008400080000000000000000000100000001000000400000000000000000000000000000000000000 -00000000000000800004008000010000000000000002000008400080000000000104000002100000005000200400000000000000000000001001004000000000 -80000000000000800004008000010002000000000402400008400080000000030104000002140000005000200400000004000000000000001001004000000000 -80000001000000800004008000010002000000000402400008400080000000030104000002140000005000200400000004000000000000001001004000000000 +00000004000000000004000000000000200000000000000008400000000010080000000000000010001001000000000000000000000000000000000000000000 +00000004000000000004001000000000200000000000000008400000000010080000000002000010001001000000400000000004020008000800000000000000 +10000004000000000004001000800000200000000000000408400000000010080000000002000010001001000400400200084004020008000800200000000000 +10000004000000000004001000800000200000200000000408400000000010080000000002000010001001000400400200084004020008000800200000000000 224 O(CCCC(C)(C)C(O)=O)C1=C(C)C=CC(C)=C1 -0000000010000080000000000000900000000000020000000200000000004200000000000000041000000000000000000002000000000500000a000000000000 -0000000010000480400040000000900000000000020000000200000000004200004000000000045000000000000001001042000000100502000a100000000200 -0000000018000480400040080000900000000000020000000204000080004200004000000000045000000000200001081242100000300502000a100050000200 -0008000018000480400040080000900000000000020000000206000080004200004000000004045000000000220001081242100000340502000a100050000200 +00000000100000800000000000009000000000000200000002000000000040000000000000000410000000000400000000020000000005000008000200000000 +00000000180204800000000000009000000000000200000102000000000040000040000000000410000000000400010010028040001005000008000200000240 +00000000180204820000000000009000000000001200000102000000800040000040000000000410004000000400010092829040001005000048000200000240 +00000000180204820010000000009000000000001200000102002000800140000040000000000410004000000400018092829040001005000048008200000240 225 OC1C(O)C(O)C(NO)=NC1CO -00000000000000000000000000000000000000000800000000000000200000000000000000000000000800000000000000100000000410000420000800000000 -00000000000001000000000000000000000000000800000000000016200008000000000000000000000800000008000000100008000410000420000c00000000 -00000200000001100000000000000000000000000800000000000016200008000000000000000100000800000018000000100008000c10000420100c00000000 -00000200000001100000008000000100000000000800000000000016200008000000000000000100000800000018000000100008000c10000420100c01000000 +00000000000000000000000000000000000000000800000000000000200000080000000000000000001000000000000000100000000410000420000000000000 +000000000000000000000000080000000002000008000000000000002000000a0000000000100100001800000000004000100000000410000420000000200000 +000000000000000000000001080000000002000008000000000000002000000a0000100000100100009800400000004800100000000410000420000080200000 +000000000004200000000001080000000002000008800000000000002000000a0000100000100100009800400000004800100000000410000420000080200000 226 O(C1C(C)(C)C2CCC3(C(C2(C)CC1)C(=O)C=C1C3(CCC2(C1CC(C)(C(O)=O)CC2)C)C)C)C1OC(C(O)=O)C(O)C(O)C1OC1OC(C(O)=O)C(O)C(O)C1O -00000200000800000000000000000000800000001900001000000005000000000000010000408010801000000100020000000800808005220420000000000400 -2000020000080200200100102001000080012000190a2050000010452000180000000100004080148810000001000a0000c00801c080052b0420000002400c00 -202002410008020020010011b01100008801a000191a2050200010452000190008000100014080148e10400001008a0000c20815c981052b2c30001002400c80 -202042511008120020010811b81100009c05a081191a225021001045300019000a000100014081548e1840a001048a0400c20815cb81256b2c30001002404cc0 +00000010000000000000000000008000800000000800000000000005000010000000000000000010201000204108000000000800808105220620020000000000 +0012021000000200800002001000a100803001002802000000000005404812000001000004008210201200204108000000060803808505220620829000002000 +2012421002000200800002001010a11080320100280240400000020540581200100180800400821024121028510884108007080384c515e206a082b004002000 +2012521002100382800003001010a15880320101280344400000020540781200100380a0148086302412106a51088412840f2883c4c515e206a082b004002080 227 O=C(NC1CC2N(C)C(CCC2)C1)C1=NN(C)C2C1=CC=CC=2 -00000000000200000000002012100000028000000000040000000000010000000080000000000010105080000002020000000000000000000000000000000000 -000100000002000000000020121100000280000000000400010000000100000800c0100200404010105080000002020200000001040800020000000000800000 -000100040002000000000020121140000280000004000400a10000200120000800d0100200404010905080002006020600000001040800020008040008800000 -000100060002000000000020125140000280000004000400a10000600320000800d010022040401090508000200e020600000001040800020008040808800000 +00008000000200000000002012100000020000000000000000000000010010000080000000000010105080000002000000000000000000000000000000000000 +000180000002000000000020121000000a8200000000000011000000010014080080000200404010105080000002000000000000000400001000000000800800 +400180040002000400000020121040000a8200000200400031000010010814080090000200405010105082000006000500000000000400001000000000800800 +400180040082000d00008020121040000a8200000200400031000010010814090090000200405010105082000c06000500000000000400001000800000800800 228 P(OC1C(N2C3=C(C(=O)N=C(N3)N)N=C2)OC(CO)C1O)(O)(O)=O -00000000000004000000000000000000000000000800000000000000001100404024000000010000801000000000000088008000000400000422000008001004 -00000000008004002200000000000000000000010800000400000000001104404024800008011000891100000000020088008008004400200422000008001104 -800000000280040022000000040000000000400108000004000020001011044040248400080110008911000000100280880080080044002204a2040008001504 -c00000000280040022000000040004000020400108002004000020003011044040248400080110108911000080108280880080080044002244a2040008401504 +00000000000004000000000000000000000000000800000000000100001400404020000000000004801000200000000088000000200400000422020008000004 +0400000000000404220000000008000000004000080004800000010080140140c0200000000000048010002020008100880000002204000004220a1008000004 +0400000040000404220088000008040040004080080004800000010080140140c0200010004020048010002020088108880000002204000004620a1008000105 +0400000040000406220088000008240040004080080004800000010080140140c02000100064a0048010002020088108881000002204000004620a5008000125 229 BrC1=CC=C(C=CCNCCNS(=O)(=O)C2C3=C(C=NC=C3)C=CC=2)C=C1 -0000000100010a000000000008008001400020001000200000000000000000020000000000000000004004000002000000040020400200000008000000000000 -0100000184010a001040042008408001400030001000200200000100000000020000030004100500004004000002000000140020400280000008100000008000 -0100000184210e021040042009408001404030001030200200000100012000060000031014102700014104000002060000140020400280002088100000008000 -0100000584210e221040042009408001404030001030200200020100012200060000031014122700014304000002060000142022420281002088180000048000 +0008000100000a000000000000008001400020001000200000000000000000020000080000000000004004000002000000040020400200000008000000000000 +0008000580000a0010440020004080014000300010002002000001000000000201000a00041004000240040000020000001400204002d0000008100000000000 +0008000580000a0012450020a04080014000302010102002000001000101000601000a10041006000341040208021400081410204002d0000008100051000000 +080a000580000a1012450020a04080014000302410142002000001000109000601000a120410062003410402080a1400081410204102d0000008100051080000 230 S(OC1C2C(CC(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C2)(C)C2CCC3(C(C2C1)CCC3C(CCC(C(C)(C)C)C)C)C)([O-])(=O)=O -8080000000000000000002000000800080000a0000000010000000042040000000000000000000000400c0010000020000000020000000020000000200000100 -8081001000000000840012001040800080000a0000000010000040a42040010000050000002020000c00c0010000020000000020908000020080080e00000100 -a0c1001008401000848012001040800084081a0022000418000040a4204001000005000000a020840c00c0010000060000420020908002020080980e80000100 -a4c1005008401000848052015040800084081a2022010418000040a4284041010005001000a0a0840c20c0090000060000420020908002020080b80e80000900 +8080000000000000000002000000800080000200000000000000000c0040100010000000000000000000c0004000000000000020000100020000000100000100 +8080001020000000400506080010b00080000200002000010000000c0048100010020000000004000100c0004000000000000020080100021000000140000100 +808040d020020000400506080010b00080402200002010050000000c0048104010028000044004054100c0004000000000204021080102021000000940000300 +808040d22002000040050e080012b00088402200002010050040000d0948304010028000044004074100c0004000080000264029080102021000400940000302 231 O(C1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC2C(C)(C)CC(OC(=O)CCCCCCCCCCCCCCC)CC=2C)C)C)C(C)=C1)C(=O)CCCCCCCCCCCCCCC -000000000008000000000000200080028000030002100000000000000000402200000101000020108000610000000000000000a0000004060000000000000400 -0000000000080000000800002103a0028000030042105040018000000100623200010101000020108020610002400080000600a0000104060100000004100400 -000210000008800000080018a113a203800003004210544031800201010462360001010908022010a0206100825000c0000600a0820304060100000004100420 -080210000008800000080018a113a203802007064214544831800201010467b74001010908022010b0606140827000c2000600a18a0304060500000004501420 +000000010008000000000000200080028000020002100000000000080000400200000101000020108000610000000000000000a0000004020000000000000400 +0000010900080080000004002023a00280000304021050400100000800006012800041010010201080206100020000c0000400a0000104020100000004100400 +0800390b00080080000004082023a002800013041212504111800409014060168000410100122011a0206102021000c0000500a0820104220100000004100400 +0908390b220800800014040828a3a002902017041212506115c00409014064178000610100122011a0206542431200c0000508a0ca0304220510000004500420 232 O(C1CC(C)C(OC)C2C(=O)C(=CC(=O)C=2)NC(=O)C(C)=CC=CC(OC)C(OC(=O)N)C(C)=CC(C)C1OC)C -000001000404000000002080000200c2000008000610000000008000200000080100000020000010807080000002000000000080000001000002000000000000 -020009004425000500802080000200c220030800065000180200a00020000008418000002000001080f080040002000000400080800001001002000100440002 -020809004425000508802080088210c220030808465000180200a00220000008598000002020001080f08004000a000001400080800001001006401120440002 -02180900442500050982208088c210c2202b0808465000180200a0022000040a598000002024021080f08004010e001001400280800001001026441120450002 +0000010404040400000020000002004200000a000600000000000000000000080100000020000010807080200002000000000080000001000002000100000000 +1000010404240404010020014002804200050a000e20000001028000000480082184000020000010807084200002000040000180000001001003000100040000 +3000210604241404810020014082804600052a000e202200010280004004804821848200200000108070842000020000401001881004010010030001400c0002 +3000210604249444810020016082c04600052a200e202a000102c0044004804821848204600000108070842400020002403001881004950050030041404c0002 233 OC1=CC=C(C(C(CC)C2=CC=C(O)C=C2)CC)C=C1 -00000000000000000000000000000002000000000010000000000000000000200000000000000000004000000100000000000100000000000408000000000000 -00000000000000000000000000000002000000000010000000000000000000200020000000000008014000000100020010010100020000000408002000000000 -40000000000000000000000000000002010000000010000000000000020000200020000000000008014000000100020010010100020000002418002000000000 -40000000000000000000000000000002010000000010000000000000020000200020200204000008014000000100020010010100020000002418002000000000 +00000000000000000000000000000002000000000010000000000000000000000800200000000000004000000100000000000000000000000408000000000000 +00000000000000000000000000000002040200000010000000000000000000000800300000000000004800000100820010000040000000000408000000000000 +00000000000000880000000000000002040200000010100000000000000000000800300000000000004c00000100820010000040000000000408000000004000 +00000000800800880000000000000002040200000010100000000000000000000800300000000000004c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c0000000000820000800004000400000100800000018080221400000000060080000010800000290004080000002000000000184040100000038100000800000 -c000040000082000088000400048000010080000001a084221400080040060080001010800000290004080000012200000000184040100008038300010800000 -c000040000082000088000400048000010080002001a085221400080040060080001410820000290004084008012200000000184040100008038304050a00400 +00800000008800000020000000000000100000000010000000400000000040000800010000000010004080000002000800000084000100000028000000000000 +00800a00018800400020044000400000100004000012040201400000000060402800010000000010404080000002000800080084000500000028000000000000 +00800a000188104000a0044000400050100014000012040201400080000060402800010000080010404180000012000800090084000580000068000201002000 +04800a000188104020b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c000020000000 +00040000040020000000800000000800000002000000000000004000800000000000000000000000006800000100020010000000000000000408000000000000 +00040000040020800000800000000800000002000000000000004000800000000000000000000000006800000100020010008000000000000408020020000000 +00040000040020804000800000000800000002000000000000004000800000000000000000000000006800000100020010008000000000000408020020000000 237 IC1C=C(CNC2=NC=NC3N(C4OC(C(=O)NC)C(O)C4O)C=NC2=3)C=CC=1 -00000000000000040000008000080000000200001808000100004000000100004020000000000010004000000002400000000000000051800428000108001000 -00000001088000040000088008080200000200005808002100004000001110004020010024001010004000000002400010000488000051820528020108401080 -00000003089000840000088008082200040200005808002100105c00001110044020010024001010005000000002400412000488040871820528020308405080 -0000000308900084100008800828220004020800580800b100105c02001110044020014024101010007000000002400412040488040871828528820308405080 +0000000080000800000000000008001000020000080000010000408000000000400000000000001480400000000a400000000080000011000428020108000000 +0300000080020a000000000090080011000200008a000081000040900050010040000000b400001480400000000a400080040480008011002528020108000000 +0300004080020a000000100090080011000202008a0240850100509000500100c8000000b400001690400200400a400080140480008011402529020118000000 +0301204080020a120000100090080011000242008a0240850100509000500100e8008000b400001690400240400a400080140480408013402529821118000000 238 ClC1C=C(CC(=O)N(C(CN2CCCC2)C2=CC(OCC(O)=O)=CC=C2)C)C=CC=1Cl -004020000000000100010200000000002000000800000000000040000000020004a0000000000010007000000002000400000100000005000008000000008000 -004060822400001100010200000004002000000800080000080040200000021004a0000004000010007040000002000520000100000805200148000000008000 -0040788224000011000102000010040020000008200803000a0040202400021004a8000045000030007040000022000520000301000805200148000020108000 -0040788224080011000143000010041020000008200803000a2040202400021004b8000055404030007040000022004528000301000805200148400020108000 +000020000000000000010200000000002000000840001000000040000000000008a0000000000010006200000402000400000000000005000008000000008010 +004020000704100000010200040000002002000840001002020040000000101008a1000004200010006200000502000424000000000045000948000000008010 +4040a0004704908000010280460000002002000840001012031040002002101008a110000520c010006200000502000424010000000045080948018000008010 +5048a0004704908000010280460000002002000840001012031040003012501009a130000520c01000620800050200042401000000204d0809c8018000008010 239 O=C1NC=C(C2=CC=NC=C2)C=C1N -00000000000004000000008000000040000000001000000000000000000000020000000000010000005000000000000000000000800001040008000010000000 -00000400000006000002008000000040001400001000000200400000008000020000000000014002005000000000000000000000800001240008000010040000 -0000040000000610000a008000000040001404001000000200400000008100020000020000014002205000000000000000100000800001340108000010040000 -0000040000000610000a008000000040001404001000000200400000008100020000020000114002205000004001000000100000800001340108000010040000 +00000004400004000000000000000000000000001000000000000000000000020000000000010000005000008000000000000000800001040008000000000000 +0000000540000e00000000000000000000000040110002020000000000000002000000000001400000500000a0000000000000408000010c0008001000000000 +0000000540000e90000020000000000100000040110002020000000000000002000204000001400000500400a0020000000000408000010c0008001000000000 +0000000542000e90000020000000000100000040110002020000000000000002000204000001600020500400a0020000000000408000010c0008001000000000 240 ClC1=CC=C(C(=O)N2C(C)=C(CC(OCC=C(CCC=C(CC/C=C(/C)\C)C)C)=O)C3=C2C=CC(OC)=C3)C=C1 -00008000000400000000000009008000200003000200001000800000008040004100000000000010026000100000000000002000100001000008000000008020 -00808011002440400000008009008200220003080210001100820000008042024100000000000010036102500200000000102000500009040208000010008020 -808080510024404020040080098082206204071806180011008a00000080420a4100000000000210036102500a0000200010220050000904124810009000c020 -80808259202440402004118009808220620407188619011120aa08000080420a4110000000008210036102500a0000200190220050010904124834009100c0a0 +00088000000400080000000010008000200002000200001000000008008040000100004000000010006004100000000000002000100001000008000000008020 +00a8801004050028001000401000880020000200020800110002000800804002010000400000011201600650000000000400a000500009000008000080008021 +40a880120405002850300040300088002020020002080031080208080480420a050000420000851201604650002008000400a000700009008008000080008221 +41aac01214050028503020403010cc002020020002180031088208080480420a050000420010851601624650002008000401a000700009808028000080008a21 241 IC1=C(N(C)C(=O)CO)C(I)=C(C(=O)NCC(O)CO)C(I)=C1C(=O)NCC(O)CO -00000000000000000000820000000020008000000001000000000000000000000000880000000010001000000000000000000104000004000028000100000000 -00080000000000000000820000400020008000000001000000400000000000000000880000048010001000000814000000000104000404000028000104000000 -80080000000000000000820000400820008000000001001004420800100140000000880000948010001000000814000000000104000404000028000104000000 -800c0001000000000000a20000400820008000000021001004422800500140000000880000948410001000102814000000000104800404000028000104000000 +00008000000000000000820000100020000000000001000000000000000000000000080000000010000200000000000000000104000004000020000100000000 +40088000000000000000820000100020008000000001000400400000000000000000080000008010000200000010001000002104000004000020010100000000 +c0288000000000000000820000100020808000800003000400400000000081000000080000008010000200000010811000002104000004000022010100000000 +c02880800000000000008201001000208080008000030004004000000080c100000008000000c010000200000010811000002104000004000032010180a00000 242 O(C1CC2[N+](C(C)C)(C)C(CC2)C1)C(=O)C(CO)C1=CC=CC=C1 -00000000000804000000000000000000100002000000000000000000000000000000000000000210004080000002020800000184000000000038000000000000 -8000000001080400000000400040000010080200000808002100000000000000000000000000029000c080000002020800004184008100000038000000800000 -8000020001080400008000400048000010080200080808402100000006000000000000000000029100c080000002020800004184008100008038340000800000 -8000020001080400008000400048200010080202080808402100000006000000000000100000029100c084000002020800004184008100008038364000800000 +00000000008804000020000000000000100002000000000000000000000010000800000000000010004080000002000800000084000000000028000000000000 +00000800018804400020004000400000100006000000040001000800000010002800000000000010404080000002000800000084008100000028001000000000 +000008000188044000a0004000400050100006000000040401000800010010002800000000000090404180000002000c00010084008180000428001001000000 +000008000188444000a0004000400050100006000010040401000800090050002800008000000090404180000022000c00010084008180000428001001000000 243 OC(C(NC(C)C)CC)C1=CC(O)=C(O)C=C1 -00000000000000000000000000000002000002000010000000000400000000000000000000008000200000000000000000000100000007000408000000000000 -00000000020000000000000040000002080002000010000000000400000000080020030000008000200000000000010000000100000007000408100040000200 -00002000020000000000000040000002080002000010000080000400040000080020031080008000200001000000010000020100000007000408100048000200 -00202000020000000000000040000002080002800010000080000400040020080020031080008000200001000000010000020100000007080408100048000200 +00000000000010000000000000000002000002000010000000000400000000000800000000000000200000000000000000000000000007000408000000000000 +0000000000201000800000000000000204000a000010000000000400804000000900000000001000200000000000000000000000000007000408100240000000 +0000000400201008800000000000008204000a080010000000000400804000000b00000000001008200000000000000000000000000007000448100240002000 +2000000400201008800000000000008204000a080010000000000400804000000b00000000001008200000000000000100000000000007000448100242002000 244 OC1C(CCC(=O)CCCCCCC)C(CC=CCCCC(OC(C)C)=O)C(O)C1 -00000001000000000000000000008000000003000010000000000000002040800000010000000010080080000000000000000000000010000402000000000000 -000080010000000800000000010080000000030000300000001000000120608028000100300000d1880080000200000000010000100010000402000000004000 -000480010020000880000000010280000218030000304001011000000124608028000181308a00d1882082000280000000010000100010020402000000004000 -000d8001202000088000040001028000021a0b00003c4009011000000524608028000181308a00d1892082000284000002010000100010020403000400204000 +00000001080000000000000000008000000002000010000000000008403040000000010000000010000080000000400000000000000010000400000000000000 +00000001080000000008040010008020000002800010020000100008403060000000010000100251800180000200400000004009000010000400001000004000 +00400011080000000808040210228020000002a10010020000190008403060000000010000120251804180000200c00000004009000012004ca0801000004000 +00400011082000010808040310228020000022a100100200401904084030600000000100081e02d1804180800600c00000004009004012084ca0801000004000 245 O(CCN(C)C)C1=CC=C(CNC(=O)C2=CC(OC)=C(OC)C=C2)C=C1 -00000000000400040000020001001800008000000000000000004000000102000100000000000410006000000000000000000000000001000008000000000000 -00000410050400040000020001009840408000000000000020004000800102000100000000000430006000404000001000000800004001040028020000800000 -280004100504000400000202010098404080a1800000000028004000809102000100080000000c30006000404000101000000800014001040428024000800000 -280004100d04000400000202014898404080a180000000002a08408080b1020001000a0000000c30006000404000101000010818014001040428024000800000 +00008000000400080000020000001810000000080000000000004000000000000100000000000410006000000400000000000000000001000008000000000000 +00008011070400080200020000009850000800080200000000004000800000000100000000000410006002400400001000000000100101000009000000020000 +200080110704000802000200000098d00008000c0600000008004000809000008500000000000410006002400400001000020010100111000009008001020000 +200080110704000812000280020098d00008000c0600000108004000829000008500000000000410006002400400001009021010120911002049008001020000 246 OC1C2(C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)C3O)=O)C(CC(C(OC(=O)C(C)=CCCC(OC3OC(C)C(OC(=O)C(C)=CCCC(OC4OC(C)C(O)C(O)C4O)(C)C=C)C(O)C3O)(C)C=C)C2)(C)C)C2CCC3C(C)(C2(C)C1)CCC1C3(CCC(OC2OC(COC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C1(C)C)C -0200000040084000000000000000801080000a200c000010060808050200c1000004000000000010841000000000420000100080008400260420000000010020 -020801004018420010001050a4498810b0012a208c0000740e180a051220c905000c0350000031108c10008800004e00211000810484002fc42024004401082c -43082150507a621011201050ac598850b0012a20bc8a41742e1c0a455220d945104c8371240a3110ac1001880400de083113048dae8e182fec2424047481082d -6318a1d6507a621131223954bc7da850b1417a6cbe8a61742e1c0acf5222d955105ca379240a3110bc1001884c05de883133068dee8e1a2fec242c467481282f +00102010400040000000000000008010800002200c000000020800050000d002000400000004001020100020c408400000000080208500220420000000000020 +0458201040004214c20100000088aa38802022200c13000502c800250540d04200060000a204831024120a20c4484110200200812085003b0420208004400020 +1458601060005254e62100a012a8aa788160aa200c13510513ec21250540d44ab2070018a2048b30a432ea2ec46a4190a322188131cd007b0ca1608004401820 +145b60d070007b54ee2900a412bcaa7c8170aa200c13510d13ec392d15c0fd4ab7070098a214abb0a632fb2fc46a4596afaa3c8531cd987b0ca5609004449824 247 FC1=CC=C(C(=O)C2CCN(CCN3C(=O)C4C(=CC=CC=4)NC3=O)CC2)C=C1 -0000000000010000000000000100000000000008000000000008900001000000040000000000001004500000000202000000000020000800002a000000000000 -0020000000210200080010000500430042800408000000000108900001000240040000000002001004501000000202000000200020000804002a000000001000 -1020080420210200080010002500430042800408000100000508900001000246040000200003001004511400000202000000200020000b04003a040008421000 -1020080420310200080010002500430042800408000100100508900041008246040001300003001004511420200202000011200020000f04003a040008431000 +0000000800000008000000000000080000000608000810000000100001001000000000000000001004500000000200000000000020000800000a000000000000 +0000040800000008021000000001090000800688000a10000500100001001200000000000000001024541200000200000000200020000800000a004000002010 +0008040d21020008021000248001299000800688000a10100500180001001200000000000000001064541200000200002000200022000808000a004000012010 +0008040d31021108021000248001299000800688002a11100500980001001200000080000000101064541200000200002001200022100808000a006800012810 248 ClC1=CC=C(C=CCN(CC2C(N(S(=O)(=O)C3=CC=C(OC)C=C3)CCO)=CC=CC=2)C)C=C1 -00000001000400000000020000008000008000000000000000002040000100000100000000c00000006000080002000001002020400000000028000000008040 -00000011000440105040020400008000008000000000000101002160400100020105000000c08000026002480002000001002020400084000028300000008040 -0800001100b44010704002040000880008c000000000000105002160480110820105000001c088400a600248000202001100a420400084000028300000008040 -0900001120b4c010704002040080880008c000000000000105082160480110820105400001c088400a601248000a03003100a420400084000028300000008440 +00000001000400000000020000008000008000080000000000002040000000000100000000c00041006000000002000000002020400000000028040000008040 +0000001100040000004002000000800000800018000000030100a160800000000101000000c080410260024800020000a000a820411080000028140800008040 +0000001100040000104002000a01800008808018000000030100a560880000000101804021c080410261024800020200b000ad20411080000228140800008040 +0010001100044000304102100a01800008818018010040130100a560880010040101806021c080410261024800020210b000ad20411080000228140800008040 249 FC1=CC=C(C2=CC=C(CCC(CC(CCCCN3CC4C(=CC=CC=4)C3=O)C(O)=O)C(=O)NC(CC(C)C)C(=O)NC3=CC=CC=C3)C=C2)C=C1 -8000020000000000000100010000404a000002000000000000005000810040000000000000000050445000010002200000000000220004000108000000000000 -8600062004000001040120410402414a008002000000040001105000810062000002200002080250445010050002200008000000232404200108000000000080 -860006242400000124a320c1040a416a0080870000012400c1105000811862000006200002080250445010250002202058104000232d04200108200400300080 -860006242400000124a320c1040a456a0080870000012444c11058008198f24808062100020802504c501835000230207810c000232d44200108210400300080 +00000200400010000000000000004002020002000808000000005008810850000000000000000050045040000002200000000000200004000108000000000000 +0800122044009000000000500002410a028912000808000001085008a10a52086000600020100050045051000086200000000240204004220108000008000000 +080032246c009000028010502002c10a06893200080a000201085008a10a520860006010201100f0045851002086a0200200024a606184220148000008000000 +080037346e009048028011502042c10a06c93200080a000201485009a10a522870116010201100f0045851002086a02002000a4a7061842a01c8000808000000 250 S(C(=O)C1(NC(=O)C(C)C1O)C(O)C(C)C)CC(NC(=O)C)C(O)=O -80000000001001000000000000000002000002000400000000000000000610000000000000000010001000005000280080000100000004000400000000000000 -80000000001001000000000000000002002002000400000000800000000610000000401400000010821000105080281080000100000004020400000008000000 -800000000010010020001000000000020020020004000000008000000006100000004014020000108250001050802910a0000100000004020400001008080040 -800000000010010020001000000000020020020004000000008000000406100000004014020000108250001050802910a0000100000004060400011088080040 +00000000001011000080000000000002000002000400000000000000080610000002000000000010001000000000200080000000000004800400000000000000 +00000000001011000080800000000002000002000400000000200000080610000002020408001010001001000080200080004200000004800400100030000000 +00000000001091000180800000000002000002004400000800200000090610040002020408001010001001000080240080004200008004800400100030000000 +00000000001091000180800100000002101002004400000840200000090610040002020408001010001001000080240080104200008004800400100030000000 251 O1C(C2OC(C)C(O)(CC)CC2)(CC)CC(C)C1C(CC)C(=O)C(C(O)C(CCC1=C(C([O-])=O)C(O)=C(C)C=C1)C)C -0400000010800000020820000000080a104002000611001004100004000000000000000000000112000000010000020004000000000104020528000000000000 -04002200508000402208200080000a0a10400200861100182410000402000000040000001000031230c000810000030204000002008104020528000000080000 -0400220250a000403209200080808a0a10440200861108182410004402000000040000001284031230c0008102000b020c000002008304c2052c000000080000 -2400220251a000403209208080808a0a18440200861108182412024422020020040000001384031232c0008102000b020c010202009304c2052c0000000c0000 +0400000010800000020820000000080200000200061100100410000c000811000010000000000010000000020000000004000100000104020528000000000000 +1400000050805004020820000400080210001200063100108410002c020811000510100000000010022801020000010204001102008144828528000000000000 +1484000050a050040208a0000400080218011201063101108414002c02081100051010004000041002281102800001022400114240c144829528000000000440 +1484001450a050040208a00004000a0218013203063101108414002c020a130005101000400004100228110a80000182240011424cc144aa9529000001000440 252 N1(C(C2=CC=C(C#N)C=C2)C2=CC=C(C#N)C=C2)N=CN=C1 -00000000000000000018000000000000000000021000000100000000000000000000010000000000004001800000000000000100000000000008000008000000 -0000000000020000001a000000000020000000021000000100000000000200000020010004000000004003808000000000420100020000000008041008000000 -0000000000020200001a000000000060100000021000002100000000000200000020010c04000000004003808000000000420100020000000008041008000000 -0400000000020200001a200080000060100000021000002100000000000200000020010c04000100004003808000000000420100020004000008041008000000 +00000000800000000008000000000000000000021000000100000000000000000800010000000000004001800000000000000000000000000008000008000000 +0000000080000000000a200000400020040000021000001100000000000000000800510006000000004003808000000000020000000000000008000008000000 +0000000080000200000a204000410020040001021000001100000000000000000800510006000000004023808000000100020100000000000008002008000000 +0000000080000200000a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a0000008020014000005001000146000000000008000000002408000000000000 -200048200000421004a08040000080020020000118104002010440100402000a0000008824014000005101000146000000000008000880002408000000000000 -200848200004421004a48040000080020020000118104002010440100402000a0000008824014000005101000146000000001088000880002408000400000000 +00000000000000000000000000000080000000001010000000044000000000020000000000010000005000000002000000000008000010000408000000000000 +0000c0000040420000000040100000820000000010100002010440800400000a0000000000014000005001000002000200000018000010002408000000080000 +0000c00000404290148080401000008a0000000010100002010440800404000a0020010000014002045001000006000201000018000090002408000000080000 +0000c0080050429014808040100000da0000000010100002010440800404000a00a0010000014002045001000006000201000018000090002408000080080000 255 ClC1=CC=C(C(=O)CN(CCCN2C3C(=CC=CC=3)CCC3C2=CC=CC=3)C)C=C1 -00000000000000000000020001000000000000000002000000403000000140400000000000000010405000000002000000002000000000000028000000008000 -00000080000000000000020043000200000000000042000101c030000001e0480000000400000010405000404002000000082000400000040028210000008000 -00000082000008002000020043000220000101800042040111c030000001e4480000000400000210405000404006000000182000400000040828211000108010 -000000820000080021000200c3000220000101800046040111d430000001e4480000000500000210405000404006802000182000480000040828211000148010 +00000008000000080000020000000000000000080008000000402008000050000000000000000010005040000002000000002000000000000008000000008000 +0000000802000048001002000000008000000008000842010140200800405008200000000000001000d042400002000000042000400000000088021000008000 +000008080280004810100a001000008044000008000842210940200800405008200000000000007000d04240200600000004200040000004018802180000c000 +000008080280404810500a00100000804480040c000842210940202800405008200000000000007000d042402046000000042000400000a4018802180000c000 256 O(C1C2C(C=CC(C2CCC2OC(=O)CC(O)C2)C)=CC(C)C1)C(=O)C(CC)C -0000002000000000220000004000000200000a0004100002000000002000000000000000000002100810c000000000000000008000400040042a000000000080 -0080406000000001220000005000000200000a8004508002000400402000040000080001000002500810c00001000000010000800040004c042a000040000080 -0080426000010101220000105000000a00008b9205508002000400402004040004180001000002504810c00001000020410080800040004c042a020240000080 -8080427000010101262000125000000a04008b9205508002000400402004040004180001000142504810c04001000024411080800040004c042a020240000080 +0000002000800000220000004000000200000a0004100000000000004050000000000000200000100010c0000000000000000080000000400428000100000080 +0000006000800101220000004010000200240e000450000000040044c050000004000181200001100010c0000001080000080080000000400428000140010080 +0000006000901901220008004018000a00240e010450000000048044c054000044000181200011140110c3000021080020080080000000400428820140090080 +0300006000901901220008004118000a00240e010450000000048044c0540001c4000181200111140110c32000210800200800a04000004004288301400900a0 257 OC1C2C3N(CC4C2=CC2OCOC=2C=4)CCC3=CC1O -00000100000000002000000000004002000000000802000000000000800000000400008000000000408001000000080000000000004001400400000000000000 -00002100404800002000000000004002010000020822400000440010810000000400008000100000418001000800080000000000004001400400020000000000 -220021004048200120000000000040020100000208224000804c0010810424000402008000100000418001100800080001008040004001400400022000000000 -2680a1004848200120000000000040020100000208224000c04c001081442400040b008000100100418011100800080005008040004001400500222100010000 +00000140000000002000000000000002000000800800100000000000800010000000000000000000008041000008000000000000004001400400000000000000 +00000140000000002800004000000002000000800802100001040010c00010000000800000000010088041000a08000800001000024001400500000000000000 +00000142000000002810004080000822000000800802100001040012c00010040000920800002010088041000a08400800001000064405402500000000000800 +00004142040000002814004080000822000000800802100001040012e00010840000920a000020100c8041000a0c400800001000064405402520040140000850 258 P(OCCNC1=CC([N+]([O-])=O)=CC=C1)(OP(O)(O)=O)(O)=O -00000200000000000000000000001000000000000000200000020008000000400020000008000002004100000002000008000000000041010008080000000000 -0000120000000000000400000800100000000000000020000002000800020040002000000c00000200411000001200240c000040000041210008080000000000 -0000120000000001008500080800180000000000008020080002000800020040002000800c00000200411000041200240c004040000041210008080000000000 -0000128000000011008500082900180000000000008020080002000800020050002000800c00000200411000041200240c004040000041210008480000080000 +00000200800000000000000000001000000000000000200000020008080000400020000008000002004100000002000008000000000001010008000000000000 +0000020080000000000000000800180000000400020020000002080808020040002000000c000002004100000003002408000040000001212008004000000000 +000002008000000100000000181018000008040002002000000208080802004000a000800c000002004102000003083408000040000001212008004100000000 +000022008000000100000000381018080008050002002000000208080802004200a000800c00000200c302000003083408000040000001212008004100000000 259 O1C2C1C(=O)C(NC(=O)C(=CC(=CC(CCCC)C)C)C)=CC2(O)C=CC=CC=CC(=O)NC1=C(O)CCC1=O -00000100000800000000000005002200008042200012000080800208000840000000010000000010001001010000000000008002000104000524000000000000 -0300030800080004800000000500224000a046240112000080810209002860022000010000010010005041090000000000048002000104000524000059000000 -0300030c00080584800000000504224004a446260113010180810209002861022000110041510010105041090020000008048002004104800534000059000400 -0300030c0018058d820000000504224004a447260113210180810a09002ae1422104110041510310905041090020000008048002005104810535080059100448 +00000100001800000000000201003000000202200010000080000088000050000000010000000010001001000000000800008002000104000524002000000000 +16004100001800000400000601003210400a02210110020080040188400070400000010000051010001001000a000008a0048002000104008524002008000000 +1e00c100009801000420200601003310403a52210110020080040188405074401000014140451030381001400a000008a0048002000104008524002008000000 +1e00c100089c2100042220060100331040fa533101140200800401884050744010000141405510303a3021400a20210aa0048002000106008524002008100008 260 N1C(CCN)CCCC1CCN -00000000000000100000004000000000000004000000000000000100000000000080000000000000080000000000020000000000000000000000000000000000 -00000000000000100000004000000000000004000000400000000140200000000080000000000000080100000000020000000001000000020000000000000000 -00000000000000100000004000000000002004000800400000000140200000010080000000000000080100100000020000000001000000020000008000000000 -00000100000000100000004000000000002004000800400000000140200000010080000000000000080100100000020000000001000000020000008000000100 +00000000000000100000004000000000000004000000000000000100001010000080000000000000000000000000000000000000000000000000000000000000 +00000000000000100000004000000000200004000000000010000100201010000080000000000000000100000200000000000000000000000000002000000000 +20000000020000100000004000000000200004000000000010000100201010000080000000200000000100000200000000000000000000000000002000001000 +20000000020000100000004000000000200004000000000010000100201010000080000000200000000100000200000000200000000000000000002000001000 261 SCC(N)C(OC)=O -00000080040400000000000000000000000000000000000000000002000001000000000000000210000000000000000000000000000000000000000000100000 -00000080040400010000000000000200000000000000000000000002000001000000000000000210000000200000000000000000000000100000000000100000 -00000080040400010000000000000200000000000000000000000002800001000000000000000210000000200000000000000000000000100000000000100000 -00000080040400010000000000000200000000000000000000000002800001000000000000000210000000200000000000000000000000100000000000100000 +00000080048400000000000000000000000000000000000000000000000001000000000000000010000000000000000000000000000000000000040000100000 +00000080049400000000000800002000000000000000000000000000000001000000000000000010000000000000000000000000000000000000040000100100 +00000080049400000000000800002000000000000000000000000000000001400000000000000010000000000000000000000000000000000000040000100100 +00000080049400000000000800002000000000000000000000000000000001400000000000000010000000000000000000000000000000000000040000100100 262 O=C1C2C(=CC=CC=2)C(=O)C=C1C -80000000000000000000000000020040000000000200000000000000010000000000000000000000005000000002000000000000000001000000000000000000 -80000000000000000000000000020040008000000200000001000000010000000000040000000010005000000002000000000000080001000000000002004000 -80100004000000000000020000020040008000000200000041000000010080000004040000000010005000000002000000000000280005000000000042004000 -80100004000000000000020000020040008000000200000041800000010080800004040000000010005000000002000000000000280005000000000042004000 +00000000000000000000000000020040000000000200000000000000010000000000000000000000005000000002000000000000008001000000000000000000 +0000000000000000000000000006004000800000020000000100000001000000000004000000000000500000000200000000000000c001000000000002004000 +0000000400000000000000000006004000800000020000004100000001008000000804000000000000500000000200200000000000c001000080000002804000 +0000000400000000000000000006004000800000020000004100000001008000000804000000000000500000040200200040000000c001000080000002804000 263 S([O-])(=O)(=O)CCCN1C2C(=CC=CC=2)OC1=CC=C/C=C1\C(=O)N(CCCC)C(=S)N(CCCC)C\1=O.[Na+] -80006000000800000000000080008000000000000010000004001100000040002000010000000000205001000002000000000080000000040020000000000000 -8000e000000800000000000088808000020040000010000005001100000060482000010000000000205001014002280001000080000009040020000000100000 -8400e00200480000020000008c80800002004200001000000500110010006048a020014000000015205201096006280001000080008009040020202000100080 -8400e08200580000020000008c808000020042010010010005001100100068c8a02001c000000015205201096046280101000080088009840820202000110080 +80006008000800000000000000008000000000000018000000001100000040002000010000000000205001000002000000000080000000040020000000000000 +8000e008000a0000800000000800808000000003001800004100110000006008200021000000000020d001010002201001040080000000040020080100001000 +8000e00a000a000280000200080080d0000000030418000041001100020060082020a1000000000020d001010006211001048080808000044020290510001000 +8000e00a000a000280100200080080d10000000304180000618011100a0060082020a1000401000020d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c08000000000000 +20200000050000000800000000000000000002000000000000000400000001000880000104001000004000000102400000900000008005400c08000000000000 265 S1C2N(C(=O)C2NC(=O)C2=C(OC)C=CC=C2OC)C(C([O-])=O)C1(C)C -00000000000400000004000010000010808000100001000001100000000000000100000000000410005000000002200000000000000000081008000000000401 -40000010000c20000004000012000010808000100001000001120000000420000100000084000410005000000002201000002000008000881028800080400401 -40000010002c20000014002212000010808000100001000001120004000421200100000084000510205000000002201000002000008000881028800080400401 -40020010002c2000001400221200005080a008100001000001120004000421200100000084011510205000001002201000002000008000881028800080400401 +00008000020400000004000050000000800000100001000000100000000000000100000000000410005000000002000000000000808000080008000000000401 +00008019020400000004000052000000800000180001000000104000000000000100000804020410005000608002001000002800808000080008000001000403 +20008099020580000004000052000200a00000180001020000104015000000008100400804020410005000608002001000002808808000080008000001000403 +20008099020580000404401052000200a00000180001020000104015000000008100400804020410005000608002001080002808808000090008002001000503 266 O(C1=CC(C(CCC[NH+](CCC2=CC(OC)=C(OC)C=C2)C)(C(C)C)C#N)=CC(OC)=C1OC)C -01000000000402000000000002000018004002000000000002004000000040000100000000000400000001002000000000000000040001000008000100040000 -4300400005040200080000000a008058004002008408001002004400000040060120200000008400000001002000001400000000440001000008000110040000 -43004400050402001c0000000a20c078084002008408001002004504008040060122200000408400000001002000001400000004440001401028100190040000 -43804400050402001c0000000a20c078084002808408041002004d04008040060922200001408508001001002004001400000084440001485428100190040000 +00000000000402000000000000000000004002000000000002004001000840008100000000000400000001002000000000001000008001000008000100040000 +000000000504020008000000080080400040020000c0000002084483200840008100400080000400000001002000001000001014108005000008004500240002 +000800000504020088000000082080600061020200c0000002184483208840008100420080000400000001002000201000083014108005000028004500240003 +000800000504020888000000082080600071020200c00000031d4483608840008100420080100400000001002010201000083014108105800628124500240003 267 O(C(=O)C1C(O)=CC=CC=1)C -00000080000400000000000000000000000000000000000004000000000021000000000000000010004000000002000000000000000000000400000000000000 -00000080000400000000000008000200000000001000000005000000000021020000001000000010004000000002000000000400000000000400000000000000 -00000080000424000000000008000200000000801000000005000000000021020000001000000010004000000002000000080400000800000400004000000000 -00000080000424000000000008000200000000801000000005000000000021020000001000000010004000000002000000080400000800000400004000000000 +00000000000400000000000000000000000000000000000004000000000021000000000000000010004004000002000000000000000000000400000000000000 +00000000000400080000000008000200000000001000000005000000000021000000000000000110004004000002004000000000000000000400000000000000 +00000000000420080000400008000200000000001000000005000000080021000000000000000110004004080002004000000000000800000400004000000000 +00000000000420080000400008000200000000001000000005000000080021000000000000000110004004080002004000000000000800000400004000000000 268 O=C(CCCCCCC(=O)NO)C1=CC=C(N2CCN(C3=CC=CC=C3)CC2)C=C1 -00000000000000000800000001000000000001000000000000002000800240400400000000000010004000000002000000100000000000000008000000000000 -0000004000000000080000404100020000200101000000000100a000818a40480400000000000010804020040002000000100000000000040008000000000004 -000900400000000088a004404102020000200101008000008100a000818a40480400080000008010804020040002002000100000000000043008008000000104 -000900480000000288a0044041020a0000202101008000008104a000818a54480440080000088050a04020040802102000100000000000043008008000000105 +00000000000000080000000000000080000000800000100000002008800040000000000000000010004000000002000000100000000000000008000000000000 +00040000004000080010004000000080000001800000500001002018800040000000100000100010804002040002000200140010000000000008802800000000 +00040000014402080090004000020080000001800000500001002218800040000000160000100012804002048402004200140010000400028009802800000000 +000400009144020a80900040000200a2000001a00800508009082218800040000100160000100012804002068412004200140010000400028009802800002000 269 S1C2=C(C=C(C=C2)CC(O)=O)N(C)C2C1=CC=CC=2 -00002000000000000000000002000000200000000000000200804000000000000000000000000010005000000202020000000000000005200008000000000000 -00002000240001000000000002010020200000000020020201804000000000080000800000000010005000000202024040000000000005280008500000000000 -000020002480010000000000120900242000008000200202018060000000000a00008000000000100050000002061248400000204000052a8008500000020000 -000020002480010000410000120900242000008008200202018060008000000a00008010000000100050800002061248400000204800052a9008500000120000 +00002000000000020000000012000000200000000000000000004000000000000000000000000010005000000202020000000000000005200008000000000000 +04002000040002020000001012000020200000000000000001004100000000080000000800000010005000000202060000000000000005280048400000020000 +040030000400020200000410d2000020200000000000000401004100000000084000000800000010005000000206068400000080000005281248400000820000 +040030000400020200000410d2000020200000040000000401004108000000084000000800004010005000000206068420000080008005281a68500000820800 270 O1C2C1(C(O)C1(O)C(C34OC5(OC(C(O5)C32)(C(C)=C)C(OC(=O)C=CC=CC2=CC=CC=C2)C4C)C2=CC=CC=C2)C=C(C)C1=O)CO -020022180080000000000800100000430000020006000000000000008000000020090000000000500050010000020200000000a040010440042a002000000000 -020022191880000000414840302000430010020006100000012040018000a08020194800000000500050310000022200000400a04001044c046a182400000141 -0201221918c0000000c14840302140430050020006100011c52040038081a0803019c800008000500058310008022600000680a04005154c046a982400004941 -0201231d18c0002000c14840302142430050020006100211c5204403c881a0803419c800008001500058310008222708000681a94005154c046a982401104d41 +000020180080000000000800100000430000020006000000000000000000000020010200100010500050010000020000000000a040810480042a002000000000 +40002099108000000040084c102000530000020006001000010000000000a18024914a00100010504250210000022000000400e040c14482042a002000000060 +4401209b12c0000000c0084c102440530000020006011401010000420080b5c034914a20100010504250210040022000000480e060c14482042a002408004060 +4401209b12d0000081c00a4c322442530800020006013401010080420080b5c034914a201100105842512100400220080004c0f060c14482842a00240810c660 271 OC(C1=C(OC)C=CC(OC)=C1)CNC(=O)CN -00040000000400100000000000000000000000000000000000000000800000000100800000000410002000000000400000000000000005000008000000000040 -00040010000400100000000008000040000000008000000000000000800000020100810000000410002000000000c0100008000000080d000008000820000040 -00040010000400100000000008001040020000508000000000000000a00000020100890000000410002080100000c0100408008000080d000008000820000040 -0004001000060010000000000800104002100150c000000000000000a00000020100890000000410002080100000c010040c008002080d000008000820000040 +00048000000400100000000000100000000000000000000000000000800200000100000000000410002000000000040000000000000005000008000000000000 +0004801000040010004000000010004000020000000000000000000080020000010100000108261000200000000004100000800000000d000008400000000000 +0004841000040010004040000010004000020000000000000010000080020000010508004108261000200001000004100000800000100d000008400000000001 +0004841000040010004040020010004000020000000000000012000480020000010508004108261008200001000024100004800000100d040008400000000001 272 O(CC1=C2N(CC(N)C2)C2=C1C(=O)C(N)=C(C2=O)C)C(=O)N -00000000040004000000000010020000400000000200000020000000000000084000400000000210021040000000000000008080000000000000002000000002 -000001000500040000020800100200004000000002000000228004000100000c4000400000000210021040000000000000008080040000000400082000080002 -000001000501040000020800108200004000000002000000228004000104000c4000401010000e90021040200000000000018080040800000400082a00080022 -000001044501040000220800108200004000000002001000228404000104400c4000401018000e980210402800000000000180820c0800000400082a00080022 +00100000040004020000000010020000400000000200000020000000000000080000404000000210001044000000000000001080000000000000000000000000 +003000000500040200000000100220004000000002000000218000102000000c0000406000000210001044000420000000021080000000000000001000090000 +00300000050044220000000012022400400000100a000000218000102000040c0000406401000210001044900420400000021080400000000000001000090020 +20300000050044220000000013022400400000100a00000021800010a000040c0000406601000210081044900420480000021080480100000000041000094020 273 OC(=O)CCC(=NO)C1=CC=C(C2=CC=CC=C2)C=C1 -00002000000000000000000001000040000001000000000000000000000000000000000020000010004000000002000000100000000004000008000000008000 -00002400002000000000004001000240008001000000000001000000000400000000000020000050004000000002000000110002010004048008020010008000 -0008260000200000008400400104024000800100000000000100000000040040000020002000105000c000000002000000110006010004048008020010008002 -0008260000200000008400400104024000900900000000000100000000040040000020002400105000c000000002000000110006011004058008020010408002 +00002000400000080000000000000000000000000000000000000008000000000400000000000010004000000002000000100000000004000008000000008000 +01002000400080080010004000000000000000000000000081010008000000000420000000000010284002000082000000100040000004000008200000048000 +01022000400080080090004002040000000000000000000081218008000000000420000000000010284002180082000000100048000084000108200000048000 +018220004200800800900040020400002000000000000200812180080000000004a0000000000010284002180082000000100048000084000108200800048000 274 O1C(C2OC(C3OC(O)(CC)C(C)CC3C)CC2C)(CC)CCC1C1(OC2(OC(C(C(OC)C(C)C([O-])=O)C)C(C)C(O)C2)CC1)C -00002000089400000008209000000000900002000410000000100005000021800000000000000012020080010000020000080000000100020520002000000000 -00202090089400410408209000000e40900006000510210028141025a00021801000000000000012020081110008120000080000000100020520002084100004 -00202094089400410408249009040e43900006200511210028141025a08a218010000000040200122200811104881600580800000001020205200820a4100044 -00202094089400410448249009440e63901006200511210028141025a28a2180120001000502425262008119248816405c0801200101020215200820a4100044 +00002000009400000009209000000000800002000410000000100005000011000000000000000010000080020000401808080100000100020d20002000000000 +00206000009600000049209000000040800016000410800000540005800011000000100200040030001081070000401a08080901002108020d20206100000000 +502060040196000200e920900000006080001600041090000056000d800015042000100200040030001081270020481a08180901002108020d25206118440024 +50216026019e000200e9209000200070c0001600041090010056000f800017042000180600040030001081270060481b081d4901002108020d25206118448024 275 O(C1=C(C(C)C)C=C(OC(=O)C)C(C)=C1)CCN(C)C -00000000000000000000020000001850000002000200000000000000000102100000000000000410000000000008400000008000000001000000000000000000 -02000000000000000000020000001850008002000200000000000004000142100020000000000410000000000008400080008800004001000080100040080000 -02000020000000000000020000001852008042000600020000000004000142100020000000000c10200000000208400080008800204001000080100040080800 -0200802000000000040002020000185200c042000600020000000004000142108820000000000c10200000000208400080008800204001000080100040080800 +00000000000000000000020000001840000002080200000000000000000200100000000000000410000000000408000000008000008001000000000000000000 +02100010000000000200020000001840000002080200000000000002842200100400000000000410000000000408000004008000008001000000000000080040 +223800100000000142000200000018400000020a0200000000080002852200100400000000000410004000000c08000004008000008001000000000000080040 +223800101000000342000200000018400000020a0200000000080002852200140400000010000418204000000c08000004008000008001000000000400080040 276 O1C2=C(C=C(C=C2OC)CC=C)OC1 -00000000000444000010000000000018000000000000000000004000000000000100008000000000000001000000000000000000004001000000000000000000 -40000880000644000010000000000018010000010000000000404000000000000100008000000000000001000000000000200000004001008000800000000200 -40100880000644000010420000000018010000010000044000404000000000000100008000000040000001000000400000200000204001008000800000200208 -40100880000644000010430000000018010000110000044000404000000000000100008000080040000001000080401000200000204001008000800000202208 +0000000008044400000000000000000000000000000000000000400000000000010000000000000000000100000800000000000000c005000000000000000000 +0000000008064400000000000000000000004000000000000100401000000000010000000000001000200100000800840000008000c005000000000000000002 +8200000008064400000000000000000000044000000000000102401400800000010000200000001000200110000800840000008000c085000040000000000002 +8200000008264402000000000000000000044000000000000102401400800000010080200000001100200110000800840000018000c085000040000000001002 277 S(=O)(=O)(N(CC(O)C)CCO)C1=CC=C(C)C=C1 -00000000000000800000000000008000008002000200000000000000000100200000000000800000004000000000000000000000000004000028000800002040 -00000000000000800000010000008000008002000200400200000000000100200041000004808000064000000000000000040000000004000028240800002040 -00000000000400800000010080008000008002000200400200000002010100200041040084808000064004000000000000040000000204000028240800002040 -00000000200400800000010088008040008002000200400200000002010100200041040084808000064004000000000000040000000604000028240800002040 +00000000000000800000000000008000008002080200000000000000000000200000000000800000004000000000000000000000000004000028000800002040 +0000000000000080000001000000800000a002080200000200000000010000200041000004808004024000000000000080000000000004000029000800002040 +0000000000040080001001000000800000a002080200000200000000010000200041040004828004024000000000000080000000000205000029000800002240 +0000000000040084001001000000800000a0020802000002001000000100002000c1140004828004024000000000000080000000000205000029000800002240 278 Cl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a08040000000002000004001400040418040c1082005804000805004040002000000000000020241000008020804018026 +400800001000001008a01008001480a08040000000002000404001500040418060e5082005804001805004040002000000000000020241008008020804018026 279 S1C(C(NC(OCC2=CC=CC=C2)=O)CC(C)C)=NC(C(=O)NNC(=O)C(NC(OCC2=CC=CC=C2)=O)CC(C)C)=C1 -800000002000000000000000000040020080020000000000000040000010000040000000000000500040000000020000001c0000020008000008000000000102 -840080002000000080020040000240432082028008000000810040410010000040028200800000500040080000020000001c0000020008000108000000000102 -84008000b800000080820040000248432882028008000000830040410018000040028284800400500040480010020000011c1000020408140148000000000902 -84008000b800000081c2204000024843288202900800000083104041001800004002b284800440500840490011020840111c100002040c140148000000000902 +00108000000010001000000000004002000002000000000000004000001010000080000000000050004004000002400000040000800008000008000000000000 +00108000201010081080004000024002200016000000000001104000003110000080000000000058004024020006400010040000800008000108008000220000 +0010800030101008108800600002400260001600b000000001104100083112000080400004000058004024020006c44211040000800008000118008040a20000 +0210808030101008108900600022402260001600b000004801144144083112800080400004000058006024022006c44311040300800008000118008040a20004 280 O=C(NC(C(=O)NC(CC(O)=O)C(=O)NC1=CC=C([N+]([O-])=O)C=C1)C)C(NC(=O)C(NC(=O)C)CC1=CC=C(O)C=C1)C(C)C -80002200000001000000000000000002000002000000000000024208000000000000000000000032006000000100000080000000020004000508080000000400 -800422a00c100111000000000000000200000200000000000012470880000100000a080400000032096000400140022090000000020044020508080410000400 -c00622b00c100111004200002020200200420208000080800012470882000100040a080400001032296000400140022090000000020244020508080c30000420 -c04622b00c101111016300002220200241420208001480800012470882000100040a0c0400101032296000400142022090000000820264020508880c30000460 +00002200000011000200000000000002000002000000000000024008080010000000000000000032006000000100001080000000000004000508000000000000 +0c0423800c00110002000000000000022000020004000001a02a4008880010004010000400000032006800000101021090000200080084000508000380000000 +0c0423800c00118002000000818200022000020004200083a12a40088800100050120004000000320068000803010210900082000820841005080003a4002480 +0c0423800c001180024000008182000228000200042202a3a12e40088800100058120044000000320278400883010250900282000820841005080003a4002484 281 BrNC(=O)C 00000000000001000000008000000000000002000000000000000000000000000000000000000010000000000000000000000000000100000000000000000000 @@ -1686,202 +1686,202 @@ BrNC(=O)C 00000000000001000000008000000000000002000000001000000000000000000000000000000010000000000000000000000000000100000000000000000000 282 S(=O)(=O)(N(C1=C(C)C=CC=C1C(=O)NO)CC1C=CC=NC=1)C1=CC=C(OC)C=C1 -000000001004000000000000000080000080000012000000040060c0000000000100080000810010006000000002000008100000000000000008000000000040 -000000101004000000000100000082810080100012000000040070c1000000020141080004818010027002400002000088180000000000000108020000004040 -000000101004000100000100000082810080300012002400040070c10840228201410a0005818050027002400022000088188000000000010108020008004060 -000000101004008100000100000082810080300012002400140870c108402a8241410a0005898050027002400022000088188000000000010108020418404060 +000080001004000000000000000080000000000012000000040060c0000000000100080000810050006000000002000000100000000000000008000000000040 +000084101404000000020100000082800000900012000000040070c0000000020141080004818050026002400002004000108800000000000108020000000040 +000084101414000000020180000086800800900012400000040074d00800008201410a0005818050026002400422004000108800000000010308020000000040 +000084101414000020020180000086900c00900032400000240074d00800048601410a0005818050026002400422004000108800000000010308120000000040 283 O=C(NCCO)CCCCCCCC=CCCCCCCCC -00000001000000000000000000000000008001000010200000000000800040000000010000000010000000000000000000000000000000000028000000000000 -00000021000000000000000000000000008001000010200000100000810860000000010000000011c00000000204000008000000020000000028000000000000 -000800a10010000000000004000a1000008001000010200000900000810c60000000010000020011c00000000204000008000100020000000028000000010000 -000800a10010010000000004400b1000008001000010220000900000810c61800000011000020011c00000000204040008000100020800001028000000010200 +00008001000000000000000000000000008000000010200000000008800040000000010000000010000000000000000000000000000000000020000000000000 +00008041000000000000000002000000008000000010200000100018800060000000010000100011c00000000204200000000000000000000020000000000000 +00008041000000000000000402320000008000000010200000900018800060000000050000120011c00000000204208000000180000040000020000000010000 +00008041000011000000080442330000008000000010240000d04018800061000000050000122013c00000000204248000000180000040000020000000010000 284 O1C(N2C3C(=C(NCCC4=CC=CC=C4)N=CN=3)N=C2)C(O)C(O)C1CO -0000000000000000000000000000000800020000080020010000400000010000402c000000000000004000000002000080000000000440000428000008001000 -0200000008802000000000e00000000824020000080020050100400000050000403c000008001000004000080002010088000408000440000528000008001000 -0200000009842000008000e00000400824020000080020050101400000050000403c00000810100800420018000201088900440800044200072a00000a009400 -0200000009842000008000e010004008240200000800200d0101400000051080483c00000810100800420018000201889900440844044280072a80800a009400 +00000000800000000000000000000000000200000800200100004000000800004008000000000004804000000002000080000000200400000428020008000000 +0000040080000004200000c08008000020020000880020810100400000081100400800001000c004804001000002000088002400200420000528020008000000 +4800240081000004208000c08108001021020000880028890100400000081182400800001000c004824001000002000089002502208420000528020008000800 +4800240091000004208000c08108801021020000880028890100400000081182400808001000c004824021000002800089002502208522400528820008020800 285 O(C1=CC2=C(C=C(C=C2)C(N)=N)C=C1)C(=O)C1=CC=C(/N=C(/N)\N)C=C1 -00000080040000000000000001000000000000000000004000000000000000100000000000100010006000000002000000000020001201000008000000000000 -00000090040040000000000043000200000080000000004000000000000002100000800000100010006028040002008401000020001201040008080000004000 -00000094050040800002000243002200000080000000004040000000000002140000800000100110006028440012008411041020001201860008080400004000 -00000094050050840002000243002200900080000080004040000000000002140000800040182110006028444012008411041220021201860008081400004000 +00000000040000080000000000000000000000000000004000000000000000100000000000100010006004000002000000000020001201000008000000000000 +0000001004800008021000000000000000000000000000400000000000000010040080000010001000600e000022008409001020001201000008080000004000 +0000001405800008025000000000200000000004000000c80002000000000010040280040010001000604f010032108409001020001201000088080000004000 +0000009405800009025000000000200000000804000000d80002100000010010040280040010001800604f0100321084090090200012010000882804c0004000 286 O1C2C34CCN(CC5CC5)C(CC5=C3C1=C(O)C=C5)C4(O)CCC2=O -00000000000000000010000000000020000000800002010000000004000000010400000000000000201240000000020000010000000100000428000000001080 -000000000002000010100000010420200000008000024108002000040000000104000000000100002012400020000200000100000001220c042a001040001190 -04100000001a000010102000010620200000048000024108002001040000088104000000100108016412400020000200000100000001220c042a0010400091d0 -041000040c1a800010902042090620200000048000024308002081040000088104008800100108016412400030000210800100010001220c042a0010400091d0 +00000000000000000000000040000000020000800000110000000004000010010000000040000000201040000000000000000000800104000428002000001000 +01800400000008001000000040040004020408840009110000000004000210010000049040000020201040000800200000000040800104000428002040001000 +01a0040000000800100080004016000402048a840009110000000014002250010000059040040020601040000841600000082240800104400428002040041000 +01a0040000000800700080004036400402048a860009910040080014002250010000059040040020601041002841600000082240800104400428002041043400 287 O=C(NC(CC1=CC=CC=C1)C(O)=O)C1CCC(C(C)C)CC1 -80000000000100000000000000000002000002000000000000004000000000000000000000000010006000020002220000008000000004800008000000000000 -80040000000100000000004000080002240002000480000001004000000000000008000000002014006000020002220000008100000004800108040000000000 -8006000000014000008000400008000224000200248000000900400000000000000800004000201480600002000a220001018100000004800108040008000000 -800608000001400000800040000800222400020124800000090040000000000001080000400220148060000a000a220001018100001084800108040008000000 +00000000000010000000000000000002000006000000000000004080000010000000000000000010006000000002200000008000000004000008000000000000 +00040040040010010000004000000002200006000400000101005080000010000000021000000010006000000002203000008000000004000108000000000000 +0004004044005001008000404000001230000600040000030100518000801000000002110000001000e000000002203001008000000004000108000000000000 +0004004044007001088000404000001230000600040000030101518000801000000002110800001000e000000002203001008000001004000108000010000000 288 O(C1C(NCC)CC(N)C(OC2OC(CN)=CCC2N)C1O)C1OCC(O)(C)C(NC)C1O -00008004000804100400000000080040800000000a10008000000000000000000000000040000000800080000000020000000000008100002420000020010008 -10108004002804100400000000480048800000000a10008000000008002000040000000050000000800080000841060401000000008300222420000060110808 -5011808440280c100400000000480048820000000a10008000000008403000040004080050000000800080240841070401000002208700222460000064111808 -5091808444280c100420010000480048820000000a1000800000010840b000040104080050080000801080240841070411000002208700222464000064111808 +00008014801004108000000000080000900000000a10008000000000000000000000000000000000000080200008000000000000008100002420000020000008 +0004a21488100410a000000000080000900010080a1800801000000008000000200000000880800010008024004800100000108000810000242c000060000008 +0004a21488100414a000000000080000900010080a1800a0500000040c000000a40000000880840010008034014800100000108010810002a62c001060000108 +0004a21c88110414a000000822080000901010080e5800a0500000040c400000a4000001088084001000807401480010000010801081020aa62c021060000108 289 BrC1C=C(C(OCC2CC3(OC)C(CC4C5C(=CC=CC3=5)N(C)C=4)N(C)C2)=O)C=NC=1 -00020090080448000000000003000000000020801000000024000080000000004000400000004010405040000002004020040000000001020008000000000000 -002200900804680200000000030000000402a08010020000240001820000c0084000400004004012405040048002004028240000000009060889001004000000 -002300d00805680205000000070100000402a08010020040240009820242c00842004000044040124050408c808200402824205000000906088b005004000040 -203320d80805680205000000270100000402a080100200402400098242c2c00846004008044040124050408d888220402824205000000906488f005004400040 +00120000000448080000040002000000000020801000000020000082000000000000400042004010005044000002000000040000000001020008000000000000 +003208000004480a40000400020000000000208010000000200000820000408800044004462040100050c4044002008000040000080001020828421200001000 +007208000004480a4000040106000000080c208010008000200020820460408800064004462040110050e40440030082000408000c0001028828421301001400 +007308000004480a4002a40106100000080c208010008000200020820470408c00064006462040330054e40540030082040408000c0011028828421301001400 290 O1C(C2OC(C3OC(C4OC(O)(CO)C(C)CC4C)CC3C)(C)CC2)(C)CC(C)C21OC(CC1OC(C(C)C(O)=O)C(C)CC1)CC(OC)C2C -00002020088440000080200000000020800002000400000000000004200020000100000000000052000080000000220002080000000104020022002000000000 -800028200884400100a02080000064a080201a000c000008280480252000200001042011008000520000801000202600060800000001040200e200200c300000 -800028203884c29100a020800005e4a0c0201a000c000008280480252800a20401042151208000522000c01004246600060800004001060200e234300c310000 -802228303984c39100a02080000de4b0d8301a000c00420828ac80252820a2040184215170a000522510c01804a46600060800004001071208e234300c310000 +00002020008440000001200000000000800002000400000000000004000012000100000000000052000080000000200808080100000104020822002100000000 +00002020008440000041200040000000804812100400000000540405888012000100000000a0025200108481010020080808010100291c020862002100010004 +00002020088760000041240041200020884812300600000a4854040d888012001100800001a002524010c4c1010020080c08010100291c0a0866002900450004 +80002020098fe0004041244041200021884812300680008ac854040d8881120051008001a1a002524010c6c1010020080c08018140691c0a0a6e002900454024 291 O=C1NC2=C(C=C([N+]([O-])=O)C=C2)C(C2=CC=CC=C2)=NC1 -0000200000000000000000000801004000000080000000000002400800000000000000000000000200500400000200000000000000000100000a080000000000 -0000200000200001000000608801004000000080000200001102400800000000000008200000044200500400000300000000000000204100400e080000000000 -1000200040200001049000608801004000008080000200001106400800000040000008200000044200500440000320004000000000224100400e080000800110 -1000200060200001049010608809004000008080000200041906400800000040000008200000044200500440000320004000000000224100400e080010800510 +0008200040000000000000000000000000000080000000000002400808000000000000000000000200500400000200000000000000000110000a000000000000 +0008200240000040000200408000010020000090000200002102420808000000002000000000000200500400000300000000000010000110000a208000000000 +000820024000004000820040901001002000009000022000212b430808000004002000000000200240500400200300002000000070000110000a208000000000 +000920026000004000836040901001002000009000022000212b430808000004002000000000a00240703400600300002000000070000110004a208000000000 292 [O-]N(N(CCC[NH2+]C)C)N=O -00000000000000000000020000000000100800000002000000000080000148000000400040000000000000000000000000000000000000000000000000000020 -0000000000000000000102000000000010080000000a000000000080000148040000400040002002000000000000000001000000000000000000002000000020 -0000000000000008004102000020000010080000000a000000000080000148040000400040002002000020000000000001000000000000000000002000000120 -0000000000000008004102000020000010081000000a008000000080004148040000400040002002000020000000000001000000000000000000002000000120 +00000000000000000800020000000000100800080002000000000080000048000000400000000000000000000000000000000000000000000000000000000020 +00000000000000000801220000000000100800080002000000000080000048000000400000000000000100000000000001001000000000000000000000000060 +00000000000000000801220000000080300802080002000000000080000048000000400000000000000100000002000001001000000000000000000000000060 +000400000000000008012200000000803008020800020000000000800000480000004000000200000001000000020000010010000000000000000000000000e0 293 FC1=C(N2CCNCC2)C=C2C(C(=O)C(=CN2CC)C(O)=O)=C1 -00020000000000000806000100020000000000010010000004c00000010000000400000000010010001000000000000000000000200005000000000000000000 -00020040000000040806000140420000000000012010000004c00000110100000400008024110010001004000000000400100000200005000000000800000000 -00020040000000041806000140430000000004112210000004c00000110100001400008024910018001404000000004500140000200005000004000804000000 -000a0040080000041806000160430000000024112210000004c0000031010008140000802491001800144400000000450094000024080500000c000804000000 +00020000000000000006000010020000000000810010100004400000010000000000000000010010001000000000000000000000200005020000000000000000 +0002000000000000000600001002000100000e812010100004400000010000000000008024090010001004020000004400000404202005020000000000000000 +0002000008000020000600001002008100000e813010100004400800010000000000008024090014041004020000004400200404202085020000000008000000 +0006200008020820000600001022008100000e813010900104421800010000000000008024090014041004020000004400200404202085020000000048080000 294 BrCC(Cl)(CC/C(/Cl)=C(/C)\C)C(Cl)=C -00000008000000040100000000000000800083000300000002000000000000000000000000000000000000000000000000000000000000000020000080000000 -00000008000000040100000000000020800083000300000002020000000000000000000200000000100000400002000000000002000000000020000080000000 -00000008000000040100000000000028800083000300000002020000000000000000000200000040104000400002000000000202000000000020000080000000 -00000008000000040100000000000028800083000300000002020000000000000000000220000040104000400002000000000202000000000020000080000000 +00000008000000000100000000000000800082000300000002000008000000000000000000000000000000000000000000000000000000000020000080020000 +00000008000000000100000000200020800082000300000002000008000000000080000000104000000000000000000000000000000000000820000080020000 +0000000800000000010020020020002080008200030000000a000008000000000080000000104000000000000000000000000004000000000820000080020000 +0000000800000000010020020020002080008200030000000a000008000000000080000000104000000000000004000000000004000000000820000080020000 295 P(OCCNC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)(OP([O-])(O)=O)(O)=O.[F-].[F-].[F-].[Be+2] -00008000000002000000000000001000000000200000200000020008000000000020000008000002000100000000000008000000000041030008080000008000 -00008000008002010000008008001000020080200000200000020008800000000020080008000402000100000000000408000040000041030008080000008000 -000080400080220100000080180010000200802000002000000260088000000000600800080004020001000004800004080000402000410300080c4000008000 -001080400080228100000080180010000a00802000002000000260088000000000600800290004020001000014800104080000c02000410300080c4000008000 +00008000800002000000000000001000000000200000200000020008080000000020000008000002000100000000000008000000000001010008000000008000 +00008000800012800002000208001000020080200000200020020808080000020022000008000002000100000001000408000040000001010008000002008000 +000480008000128000020002080010004202a02000002000240208080801000600a200000c000002000100000001000408000040800001010008000002008000 +000480008014128010020002080010004202a12000012000240208080801000600a200000c000002000100080001040408000060800001010008001002008000 296 S1C2=NC3C(NC(N4CCN(C)CC4)=C2C=C1C)=CC=CC=3 -0040000000000000080004000a000001000000000200000010008000001000000400000000010000004000000002020000000000000001000002000000000000 -0140000008000000080005000a000001402000000200080011008000001400000400001000014000104000400002020200000008000081200002000000000004 -014000000c000001080005080a0000014020040802400c00112080000014000004000110088140001040004008020202000000081008a1200012000000000004 -014100000d400001080015080a0000014028040802400e00112080000014000004000110188140001040004008020202000000081008a1200212000000000004 +00080000000000000000040002000000000002800200100010000100001000000000000000000000004000000202020000000000000001000002000000000002 +0008000000000400020004000a000000000002800200110011002100001000080000194000201000004000000202020000000000000011000002002000004002 +0008000000000400020004242a0000800800028002001100310021000010000800001b4004301000404000000202020200000001000011000022012000a44002 +00080000000004000a0004242a0004880800028002001300310021004010020800001b4004301000404000000202020220020001000011040022012000a44002 297 OC1C(C=CC(O)CC(CCCC)C)C(CC(=O)CCCCC(OC)=O)C(=O)C1 -000000000004000000000000200080040000030000100000000000010000418001000100000200500010c0010000000000400000000004000402000000000080 -000210081004000000100000210080041000030000100000000000010100698401000100000200f00018c001000000000040000000000c000432000000011081 -000215081004000004100000211080041000030000100001080000210140698401108100000203f80018c021000000040040000000000c00043a800000051081 -000255081006004004100002211080041000230000100001080004210154698401108100042203f80058c021000000040054020800000c00043a800000051081 +000000000004000000000000200080040000020000100000000000094000410000000100000200500010c0000000400000400000800044000400000000000000 +000000020004400000000400220080041000020008100000400400494000612000000100001202500018c0000010400000400000800044000c01000000200000 +008000020004500000002400264088041080030008100000402c00494000612000000120001202500418c0000410400000400000800444000c01002000200000 +0080000200045000000024002640880410800b2028502002422c00494000612000000120041202500418c0000c104000004400a0800644000c01002000200000 298 O=C1N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2C(=CC=CC=2)N1 -0000000000000000000800000000000000000008000000000008900000004000040000000000000000504000000200000000010000000000002a000000000000 -0000000000000020080c10400400000040000008000802000108900040024008041040000000808000504000400200000000010001000000002a000000000800 -0001000000000028088c10400408000040000008200902080108900040024048041840000408818000504000400600000000010001000000003a000000840800 -0001000000000028088c1040040880004100000820090208010891004002404804184000040c81a000704080400600000000018001000001003a020000840800 +0000000800000000000800000000080000800208000810000000000000004000080000000000000000500000000200000000000000000000000a000000000000 +000000080100000002080040001008800080020800081404850000020000400c080000000200100000540000000200000000010010000000000a000000000010 +000000880100000002880040001008800190020800883404850080028020400c0a0000010248100080540000000600000000014010000000000a000001000010 +0000028801000000028808400010088001b0020802883414850280028020400c0a0000010248100281540000000600000000014010080000000a000001000010 299 O=C1N(CC#CCN2CCCC2)CCC1 -0000000000000000000000010000000000000008000200000000080000000000048000000000000c001000000000000000000000000000000000000000000000 -0008000000200000000000011000040000000008000200000000080000000000049800000000000c001000000040000008200000000800000000000000000040 -0008000000200180000000011000040000000008021200000800080000000000849800004000000e001000000840000008200000000800000000000000000040 -0008100000200180000000011000040000000008021200000c00080000000000849800004000000e0010004008400000082000000008000200000000040000c0 +00000000000000000000000000000000020000080000100000000000000010000080000400000005001000000000000000000000000000000000000000000000 +00000000028000000000110000000000020000082000100200000000000010000080000400800005001000800000200000000000000000000000000008000040 +000000000280000040001100000000000200000820009022000000000000100001800004008000070010008000002000020014000000000c0000000008000040 +000000000280000240001100000000000200000820009022080000000000100001800004008000070010048000002000020014000000000c0000000008008040 300 OC1C2C(O)(C(=O)C(C(=O)C2N(C)C)=C(O)N)C(=O)C2=C(O)C3=C(C(O)(C)C12)C=CC=C3O 000000000400000000000a000000000180000000080020002000000400002800000000000000400000500000080200000000100a000104000408000000004000 -000000000401408000000a0000000001800040001800200030000014002a2800000000000400400000500004080200100000100b101124000408000000004100 -000000000c05408420000a00000000018200400018202000300c0055002a2802000000000400410000500404080290120080140b101124000408000000004100 -000000000c05408420000a00000000218300400018203000300e0055002aa802000000000480410000502405080290120082140f101124020408004000044100 +000000000400400080000a0000000001800400001800200030004014002a2800000000000400400000500004080200100000100a101124000408000200004100 +000000000400400480400a0000002011820400001a20200031004014042a2800000000000402410000500004080210100000144a101124000408000208004100 +00000c000400400484404a0000002111820400001a20200031004014142b2802000000000402410000500004084210100000144a12112400040800020a004100 301 P(OCCNC1=CC=C([N+]([O-])=O)C=C1)(OP(O)(O)=O)(O)=O -00000200000000000000000000001000000000000000200000020008000000400020000008000002004100000000000008000000000040010008080000000000 -00000280080000000004000008001000000000000000200000020108000200400024080008000002004100000000002408000040000040010008080010000000 -00020280080000010084000008101000000000000000200000020108000200400424088008000002004100000400002408000040000040010008080050000000 -00020280080000010084000028101000000000000000200800020108000200500424088008000002004110002400002408000040000040010008080050080000 +00000200800000000000000000001000000000000000200000020008080000400020000008000002004100000000000008000000000000010008000000000000 +00000280880000000000000008001800000000000000200020020808080210400020000008000002004100000001003408000040000000010008000080000000 +000002808800000100000000080018000000000000002000200208080802104000a0008008004002004102000201803408000040000000010008000084000000 +000022a088000001000000002800180000000000000022002002080a0802104200a0008008004002004102020201803408000040400000010008000084000000 302 S(C1CC2N(C(=O)C2C(O)C)C=1C(O)=O)C1CCN(C(=N)C)C1 -00000010200000000000000000000000000002010000000900000000000008000400400000040010401040000002020000000000011004000000000000000400 -0000001120002000000400000200000010000201000000094000000020000800040042000004001040104000000202000000000021b054004000000000010400 -0200001120002000040400000200800010000301000000094000000024000800140042000004005040106020000202000002020021b054004000000000010400 -0200001120002002040480000248800018001301020000094000000024000800140042000004105040106020000202000002020021b054004000000000010400 +00000010000000000000000000000000008002010000100908000000000018000000400000040010401040000000000000000000011004000000000000000400 +000000100000080000040000000008000080020100001009490000000000180000024003000401104010400000000000000000000118d4010000000000200402 +008000100002080000040800000008000080020100001009490200000000180000024003080401104010400000100000800000001118d6010000000082200602 +008000100002080000040800000008000080820100001009490200000000180004024003281401104010400000101000800000801118d6010000000082200602 303 FC1=CC=C(C2C(COC3=CC4OCOC=4C=C3)CNCC2)C=C1 -00000000000000000004000000000000000000000000000004400000000002000000018000000100046001000000020000100000204001000008000000000000 -00000010000002000004020408001100010000810000000004401000004006000000018000100100046011804000020000100000206001800008000000000040 -00000010200002000404120c08001140090000810000000084401000204006000041018000500100046411804000020000108000206001800229208000004048 -00800010200002000404120c0800114009000081000000008440100022400600004101800050210004641180c000020000308000206011801629208000044848 +00100000000000000004000000000000300000000000000000400000004010001000000000000000046001000408000000000000204001000008000000000000 +00140018000000000004001008000100340000802100001001400010004012801000000020000090046011000408008000000004204001080008000000000000 +2414001820000000000440100800010034a000802100001001420010006012885000900020000090046111060408008400000004204111080008400000000000 +2414001820000000000440100900010034a0008425000010014200100060138b500090002000009004611106040a208410000004204111080008400000000000 304 BrC1C=C(NC2=NC=NC3C2=CC(N)=C(NC)C=3)C=CC=1 -0040020000000c000000000000080000000220000008000100000000010000004000000000000000004000000002000000000000001021002008000000008000 -0040020800000c000000000000080004000220000409000100200000030000004010100004000000004000000002004010000400001021202108800004008080 -0040020800000c000000000000480004000220000409800100200000030000014030180004000000004000000012004018000600041021603109800015008084 -8040020800000c00010000040048000400022000040980010020000003800001403018000420000000410000001200481c000600041021603109800015008084 +0000020000000c000000000000080000000220000000000100000000010000004000000000000000004000000202000000000000001021002008000000008000 +0000020000000c0000000000000800040002200000014421002002000100000040000000040008000040000002020000d0000400001021202008800004008800 +0820030000000c001000080000080004002220200001c421002002020100008040000000040008000040400002060200d0000400001021202008800004008804 +0820030080020c001001080000080004002220200001c421002002820100008040000800040008000040400002060200d00004000810a1202008820004008804 305 O(C1=CC(C(CCC=C(CC/C=C(/C)\C)C)(C)C=C)=CC(O)=C1O)C1C=C(C(CCC=C(CC/C=C(/C)\C)C)(C)C=C)C=CC=1O -000000000000400000000000000080100000030002000000020000048000c0000000000000000400200000102000000000000000000001000408000400000020 -12c020010000400800000080000080100000030082000020020204048004c2420000000000000410200000102000000002000200000001000408000444400020 -12e120010000400800040080000080300100030886080020020204048004c24a000010000000041020401010220011000200120001020100040c00044440c020 -12e134010000600800041084008080300180030886080120020204048004c24e0000100000000410a0411010220931400220128001020100040c20044440c020 +0000000000004000000000000000800000000200020000000200000c8000c0000000000000000400200000102000080000000000008001000408000000000020 +0080000400214008020000000080801040000200020000010202040c8008c00200000000000004102001001020200800a00000000080010004080004c4000020 +4090004400234008422000000080801240880200020800010202040c8028c00200000080000004102001401020202800a00001001080210044080015c4000028 +4095004400234008432060001080c01240888281020812010202044c8028c00200000080000014102001401020202800e000010410a0210044080015c4000828 306 OC1=CC2C3(C(C)C(CC=2C=C1)N(C/C=C(/C)\C)CC3)C -0000000000000000000000000000000080000200060000100000080400000000040000000000400000004000010200000001000000000100040a000000000020 -0008000028020000000000000004000080000200060080100004080401000002040000000000400000006000010200001001040004000102040a000020100020 -00080000280200000000000000140401800002000600801010060a0401002002040000000400401000006000018200001801240004000902040a400020100020 -00080000280200000000000000148401820002000640801010060a0401002002040008004401401000007000018300001801240004800902040a400020100020 +0000000000000000000000000000000082000200060010000800000400000000000000000000400000004000010000000000000000010100040a000004000020 +0008000000000000000000000014008082400200060110000a04000400000102000008000000400000004000011000003000000080210100040a000004000020 +0809000000000000000000000014008082400281060510000a0400040000010200000c400000400000004200011002003000000080a10100040a080084100020 +080900000000000000000000001c008082400283060510000a0400040000014200000c400000400000804200011002103004400080a10110040a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lCCN(C(COC1=CC=CC=C1)C)CC1=CC=CC=C1 -05000000000000000000000000000000000002000000000000004040000102000000000000000000006000000002200000000000000000000008200000000000 -05000400000000000000004040000000200002000000000001004040000502180000000000000000206010040002200000000000080000040108204000000000 -0504046000000800008000404000000020000200000000000100404000050a180000000000000008206010040002200401000000080000040108a04040008000 -0504046000000808008000404000000220000a00000000000100404000050a184000000000000008206010040002200401200000080000040108b04040808000 +05000000000000000000000000000000000002080100000000004040000000000000000000000000006000000402000000000000000000000008200000000010 +05000000100002000000004000000000200002080100000001004040000000100000000800000004206000000402000001000000000100040109210000000010 +0500000010000a002080004000000000200022080100000021184040000002100000000800000004207000004402000401000040000100040109210000000010 +0580000010000a0020c0004000002000200022082100000021184040000002100000100800000004207000004406004401000040000100040109210000000010 309 IC#CCCCCCCCCC(OC1=CC=CC=C1)=O -00800000000000000000000000008000000001000000000000000000000040100000000000000014006000000002000000000000000000000008000004000000 -00800000000000000000104001008000000001000000000001000000010040100000000040040014c06000000002000000000000020000040008900004000000 -00800000000000200080144001028001000001000000000001800000010048100600004040040014c06000000002000500000000028000040008900004000000 -02800000000000200080144001028001020001000000000001800000012048110600004040040014c0600040000200050004000002810004000c902004008800 +00800000000000000000000000008000000000000000000000000008000040100000000000000014006000000002000000000000000000000008000004000000 +00800000000000000000044000028000000000000000000001000008000040100000000040140414c06000000002000000000000020000040008800004000000 +00800000000000000080044000028000000000000000000001800008000040108000004040140455c86000000002000400080000020000040008801004000000 +008000004000000000800440000280000a0000000000000001800108000040118000004140140455c86010400102000400080040020000040008801004000000 310 P(OCC1OC(N2C3C(=C(N=CN=3)N)N=C2)C(O)C1O)(O)(=O)CP(O)(O)=O -0000000000000400000000000000000000020000080000010400020000010100502c000008000000000000000000000008000000000000400420000008001000 -0000404048800400800000a00080000000020000080000010400020000010100502c0000080010000000000800000000080004080000004005200400080c1000 -0000c04048800400800600e08180400000020000080084010400020200010100502c0000080010000000001a000000000800460800000040452a0400080c1000 -4000c04048800400800688e09180400000020000080584018400020200210100502c0000080011000040001a000000080800460800000040452a0400080c1000 +00100000000004000000000000000000000200000800000100000200000001005028000008000004800000000000000008000000200000400420020008000000 +0010004000000400a000008080800004000200008800008100000200000011205028000038000004800000000000000108000400200020400520020008000000 +4090204002000600a000008080a000140502000088000081000a0200000011205028000038000004800000000000200108000402200022400520020028008000 +4091204002000600a000008084a040140503000088000081000a0200000011305128000038000004810000000000200108000c02200022400522020028008080 311 O(C1=C(C(=O)NCC2C=CC=NC=2)C=C(C(=O)NCC2C=CC=NC=2)C=C1)C -00000000000400042000000001000000008000001000000000004080000000000100000000010410000000000002000000000000000001000008000000000000 -000000000004000420000100010000c0408010001000000021205080000000000100000000010c1000000000400a001000000000800001040108020000000000 -000040000004000420000100010840c0409010801000000021a050800000000001000a0000010c1000000000422a011000000000c90001040108020000020000 -00004000000c000420000302010840c0409010881000020021a050810000200201000a0000010c1000004000422a011000002002c90001040108020000020080 +00008000010400080000000000000010000000001000000000004080000000000100000000010410000000000002000000000000000001000008000000000000 +000080100304000800000100000000d00400100010000000000050c00000000001c0000000010410000002000002001000000000100001000109000000020000 +002090100305000800000100000011d00400100410000000000054c00000000005c0020400010c10000002000022001000000000100001000109000801020000 +002090100305000800000140000011d00400100410800010000054c00000444005c0030400010e10000002000022001040000000100001100109000801020000 312 FC1=CC=C(C(=O)CCCN2CCC(N3CCCCC3)(C(=O)N)CC2)C=C1 -00008000040000000000000001000000101001080000000000001004000040400480000000000010044000000000000000000000200000000008000000000000 -00008040040000000004100041000710101001080000000000001006800052400480000000000010044010000800402000000000200000040108000000000000 -00008040240000008004140043000f1010100108000000000400120681005240048000000300001004401000080440b000000004200000040108000001400000 -05008040240001008004141463000f1010100108000000004400120681005240048000000300001004401000080448b00000002520000004010a000001400000 +0200800004000008000000000000000010000008000810000000000c000040000080000000000010044000000000000000000000200000000008000000000000 +0200800006000008001000000000011010000008000850000000000c000042000084000000000010044412000000000000240110200000000008000082480000 +0200a00026000048001000040000011010000008000850000000000c200042000084020000400014044412401000080001240110200400000008000082480000 +0200a00026000048001000840000011410000008000850000000000c20004200408602000040001404441240100008040124011024060100000800008e4c0000 313 OC(CNC(C)(C)C)C1=NC(CO)=C(O)C=C1 -00080000000000000010000000008000000000000000000000000000001000000000800000000000208000000000040000000000000404000428000000000010 -00080000800000000010000800208000400000200004000000008000001008000000800000010000208000000000040000000000000404000428000042000010 -0008000280000000001000080060800040040020000400000000800000100a000000800000010000208040000000040100000000000404000428000042400010 -0008000680000000081000080060800040040020080400000000800000100a000000800000010000288040000000040100000000000404000428000042400010 +00080000000000000010000000108000000000000000000004000000001000000000000000000000200000000000040000000000000404000428000000000010 +00080400000002000014008800108000400000000000000004000000001000000000000800001008200000000000040000000000000404000428000042000010 +00080400000002000014008800108001400000000000040004000000101000020000000800009008200000000000040008000800000406000428000042400010 +00080400000002000014008800108005400000000000040004000000101000120000400800009008200000000000040048000800000406000428000042400010 314 OCC(CCC=C(CC/C=C(/C)\C)C)=CCCC(C)=CCO -00000000000000000000000000000000000003000200000000000000000040000000000000000000000000100000000000000004000000408020000000000020 -00800000000040000000008000000000000003000200000000030000000043020000000001100000000000100000000000000004000000408022000000000022 -00800000000041008004008000800000000003000600000000030000000063020000000001100000000000100000000000010204000000c08022000080006022 -00801000000041008004108000800000000003000600010000030000000063020000400001100000000401100000000000010204000010c0802204008000602a +00000000000000000000000000000000000002000200000000000008000040000000000000000000000000100000000000000004000000408020000000000020 +00820000000100000000000000000000000002000200000100030008040040020000000001100000000000100000000000008004000000408020000080000020 +408200000001000020200000000000000010020012000801000300080c0040020000000001100000000040100000040000008004300800408020000080000020 +408200000081002020202000000040000010820012100811000300080c00400200000010011000000000c0100000040000008004300900408020000080000020 315 [I-].[K+] 00000000000000000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 @@ -1890,364 +1890,364 @@ OCC(CCC=C(CC/C=C(/C)\C)C)=CCCC(C)=CCO 00000000000000000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 316 O=C(N1CCN(C2=NC3C(=CC(OC)=C(OC)C=3)C(N)=N2)CC1)C1OC=CC=1 -00400000200404020802000000000000000000000000000000000000019000000500008000000410004004000002000200000000000001000000000000000000 -00400000200404020822080000808000002000000002400000000020019040100500048040000410004004000002019a00010000040011000000000000000001 -1044200020040f020822080010808b20082000000002401000000020019040108d00248040000410004004000002019b00010000040011000000000000000001 -1044200020040f020822080810848b20082000000402501042000020019040108d00248040400410004004120002219b01010201041011000000000000000001 +00000000000404000000000000000000008000800800100000000000019000000100000000000410004004000202000200000000000001000000000004000000 +0000000000040400002000400080810000d000800862100400400000019000000100000000000412004004000202001200000200040001000000002004100400 +0001002200842400002000400080811000d80080086210040042001001d000000900000000000412004104000202001200800300140001000020002004100400 +0001002200842420002000401880815000d81080086210060042001001d000000900000000012412005104010202001200800310340001000228002004140400 317 O(C1=CC(NC(CCCN)C)=C2C(C=CC=N2)=C1)C -00000000000400100000000000020040000202000000000000000100000040004100000000010000002000010002000000000000000001000008000000009000 -00040200000400100001010000020040000202020000002000000100000040024140000000014040002000010002100000020000100001000008000402009000 -0004020000040010020101820002004000820206000080240000011200004002494002000001404000200401000210000002000010400100000800040200b000 -4004820000040810024101820002004040820206000080240000011200004042494002000001404000200401000210044002000010400100000800040200b000 +00000000400400100000000000020000000202000000000000000108000040004100000000010000802000000002000000000000000001000008000000008000 +20040000400400140000010400020000000202020000002200000108000040004160000000014200802000001002080000008000000001000008080000008000 +20040000400410140000010400020000200202020000002200000108000050014160000000014200c0200000102208400000800400000100000808000000c004 +20040100400410140000010400020004200202020000002200000908000050014160000002014200c0210000102208400000800400000100000848000000c085 318 ClC1=CC=C(NC(=N/C(=N/C(C)C)/N)N)C=C1 00000200040000000000000000000000020002000000400000000800000000000000000000000000004000000000000000002008000000000108000040008000 -000002900c000000000000000403000002000200000040010010080000000000000000000000000000400050000000000000200840000000010800004000a000 -000002900c100000200000000603000002000200010040010014080000000000000400000000020000400050080000000000200840000000010801004000a000 -000002900c100000200000000603000002000200010040010014080000000000080400000000020000482050080000000000a00840000001010801004002a000 +000002900c0000000000000004030000020002000000400100000800000000004000000000800000004000500000000000002008400000000108000040008000 +000002900c0000001000000004030000030002000000400100040800000000004000000000800200004000520000000000002008400000000108010840208000 +000022900c0000001000000004030000030002000000400100040800000000004000000000a80200004000520000000800002008400000000148010940208000 319 O=C1N(CCCCC(=O)C)C(=O)N(C)C2N=CN(CCC)C1=2 -00000000000000000000008102000000000003000010000000001000000050004000010000200210001000000200000000000000000000000020000008000000 -00001000000008000000408102000000000023000210000000001020010050004000111000240210201200044200004000000000000000000020000008000000 -000010000000080020004081020020300000230002100000020010200100700040001110002403122012021c4200004000000000000000000020400048000000 -100010100000080022004083020020300040630002100000020010200100700040001110002403122012061c4200004000010000000010000020400048002000 +00000008000000000000000002000000000002000018000000001008000050004000010000200210001000000200000000000080000000020000000008000000 +0040000800401000000000000200058020000200001d000000801008000050084000010000380210001001000200000000000080000000060000000008800000 +0040400800401020000000040200058020400200001d000000801008004050094000010000384230001001000200000010400080000400860000000008800004 +00c0400800401220000080048200058820420200001d000000801008004050094000010000384230001001808200000010400480000400860008002008800006 320 O=C1C(CCCCCCC(O)=O)=C(C=CC(O)CCCCC)CC1 -0000200000000000000000000000000c000001000012000000800000004040000000010000000010021000010000000000400020000004000000000000000000 -0200200000000000000004000000000c00000100001200000090000001406000000041040000001082104001021000400040002000000c080010020080020000 -0200200004400100000014001002000c0010018000120000009004000140600000084104000200908a10c001021000400040002000000c0800100200b0020000 -0200220004400100140014001202002c6010018000120000009004000140600000084104000a00908a10c001021000420040042000004c0800100200b0020000 +00002000000000000000000000000004000000000010000000000088004850000000014000000010001000000000000000400020000004000000000000000000 +0000200000000010080000000000000400000000001000008000008800487000400041400010001080100000020000006240002000000c090000000000000100 +0060200040000010080810000002004400000000001000008010008800487000400041404010001080110000020002006250402200000c0b0000000400008100 +006020004400001008281000000200c400004000001000208019008800487000400041604410001080110002020002006251402200000c0b1000000400008100 321 O1C2=C(C=CC3=C2CN(C)CCC2C(=CC4OCOC=4C=2)C(=O)C3)OC1 -00000000000000000010000002000000004000000002000010800004810000000400008000100000401001000000000000000000004001000008000000000000 -0000080000000800201000000a040000014000420c02000010c0000c810000000400028800504040401001000000000040000000004001000008000200000000 -00000c0000220808201010008e040000054000421c020014d0c0000c8104c0000400028800504040401001000200000040008001004003200008200200000008 -00080c0000220908201010008f2400000740004b3c020114d0c0008c8144c0001400028800514440401001000200004040008041004003200218200200000008 +00000000000000000000000002000000004000000000100010000084810010000000000000000010001041000008000000000000004005000008000000000000 +0000000000008800200020000a04020000400000000210001301009491001000040000000000001000104100000800040000000005400500000c000000004000 +020000000000c804200028000a040e000040000000021000170100d491001020042090000000001000104300030800041000220005420580000c000000006010 +020010000400c844250028000a040e080440012000131000170100d691001030042090000000101000104300030900041000220005420580000c000002086010 322 O1C2(CCC3C(C)(C2C=C2C1=CC(=O)C(O)=C2)CCCC3(C)C)C -80000010008000000000000080000042a00000000000000000000004000020020080000000000000021000000000020000000000000001000400000000000000 -80010010008a00001040000080000442a00000200000014000000024000020020090000000000000021000004100024010000000000001000404000800000000 -81210010008a0000104004008000844aa00000200030114000000024000030920094000081020020021000044100024010000000000001000404000800000000 -81210010008a0001104004008000844aa00000200038114000080024000030920094000381020020021040045100424010104000000001100404000800000000 +00000010408000000001000000000002800000000000000000000004000030020080000000000000001000000000000000000000008101000420000000000000 +0000001048800000000100004000000a80220120008000000181000400003082009000000000000000100800000000400000000000a101000420000800000008 +8000001048801040000100104080000a802201200080000001a100040004328208d000000000000000120800000000400024000000b101000620408840000008 +8000001058801040400108104080000a802201200080000001a100040004338208d00010000a00000012082000000040002c000002b101000620408840000008 323 O=C1C2=C(C=CC(O)=C2O)C(=O)C2C1=C(O)C=CC=2O -00000000000000000000000008020000000000000000000020000004000000000000000000000000201000000000000000000000000000000408000000000000 -24000004000000000000000008020000000000000010100020000004000000000000000000000000201000004000000100000000020040000408000040000000 -24080104000000800000000008020010010004000010100020000004000040000000000800000000201000404000000900000000020040000428800040000000 -24080104000010800000000008420018010004000010900020000004000040000080000800000000201000604000000900800100020040000428800040000000 +00080000000000000000000000020000000000000000000020000004000000000000000000000000201000000000000000000000000000000408000000000000 +00080000000000000000000000020008000000000000000020000004000000000800000000020000201000004000000000000200002000400408020040000000 +00098000000000000000008000020008000000004000000020000004000000000800201000020040201000004000000010000200002020400508220040040000 +00098000000000000000008000020008000000004002000020000104000008000c00201040020060211000004000000010000200002020400508220040840008 324 OC1=CC2CCN(CCC)C3C=2C(C2=C(C3)C=CC(O)=C2O)=C1 -00000000000000000010000000000000000000000012000020001004010000000400010000000000200040000100000000010000000001000408000000004000 -1000000000000000101040040004200001000000001204022000100401020020040001000000000020004800010000050001000000206100040800004000c000 -100000000010000010106004800420800100001040120402204010060922002004000100000004802000c800010000451001000000206100040880004000c000 -100040100050000010106004800c20800120001042120402204110060922002004080180000084802000c800010000451005000200206100044880004000c000 +00000000000000000000000000000000020010000018100020000004010010000000010000000000200040000100000000000000000001000408000000004000 +000000020000200000000004800400020a001000001c100220000004110210200200010000020000200048000100000000040080000001000408000040004000 +008000220050200101000206880400020a801030001c1002200212045102102002000100000200002000480001000000000400a0000001000508000040004000 +088000222050200101200206880400020a801030001c1002200212065502102202001180000200002000c80001080000000400a0200201000509000040004000 325 S1C(C2=CC=C(O)C=C2)=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C1C=C(O)C=C2 -00000000000000000000000009001040080000880001000000001000000002000480000000000010006000000100020000000000000001200408000000000000 -04000410200000000000100009001650088900880001000000001000001002000c80000000000010016000400100020010000000050801240419000000800800 -44140414248000000400100209001e50088900c80001000400001000001012000c800000010001102960004001000200102008040d0801240c59000000800800 -44148414248020800400100209049e50098900c80001000400001002001212000c800000010801102960004001000200102008340d0801a48c59000000802804 +00080080400000080000000000001000080000080009100000000000000000000080000000000010006000000500020000000000000001200408000000000000 +800800916200800808100000004010100800000800091082000000000000000080c0000000000010006c02402580021010000000002101200408020000000000 +810800916200908808180020804010100800000800091082000125001040020080c0000040408010006c024825a0021010000000002101200408028000000100 +810804916200908808190020c04010100800000900091082000125001040020080c0000040408010006c225c25a10210100080000421016005080a8040000100 326 O1C2=C(C(=O)NC3=C2C=CC(C)=C3C)C(=O)C=C1C(OCCC(C)C)=O -8000008010000000001200801800500000000200020000102000000000000000600000000000001000100001000000000000000000000100000a000000000000 -8400008010010001001200801800500000010200020000302000000800000000640101000401201000100001000003000000000040100300000a000000800000 -8400008010010103001200801800500000010200020000302000000800000040640101002401201000580041000043400000200040101304000a501001800000 -84000080100101030012008018005000000102000a0000322030000800000548640101202401201000590041800043400000200040101304000a511001800000 +0008000410000000000000001000d00000000200020000002000000800000000200000000000001000100400000000000000000000800500000a000004000000 +8109000411000000000000001000d00800100200120000002010000800000000200010000408001024100400000041400010000000800500000a020004000100 +8109240411802000000000001002d00800100202120080002030000800000000200210000408001025100400008245400110000002800500000a02000c220100 +8109240411802040000000001002d04880100202120080002030000800004008201210000408001025100400088245400910000102800500022a02400c222100 327 O(C(C(OC(=O)CCC)C(OC(=O)CCC)COC(=O)CCC)CN1C2=C(C=C(C(=C2)C)C)N=C2C(=O)NC(=O)N=C12)C(=O)CCC -00000000000000000000008000008040000001800210000000804000001040004028010000000014001200010000000000000000000011000022000000000000 -00000040401000000020418000008040208101800210008400804000801048004028010010000014001200010000000080019080000011020122404000000040 -02004064401000080020418000008042648105802214008400a0400080104804402a0100102000150012000500000080c0019088000119020122e04008001041 -0208416460100048002041820008804664810d802294808400a0400080304804402a0100102000150012001500002080c00190c8000159020122e84008801145 +0000000c000000000000000010008040000000800210000000000008001000000028010000000014001204000000001000000000000011001002000000000010 +0000000c004000200001000010088040000100800210000500000028801020000028010000000094001604010000081000000001001411001102400000020310 +0880400c11410020000500011008844108091080021400050010002890502000002a010100001094001604010000081000080001003411021142400020020310 +0880400c11410020000500031038844108891084025400050012142a9050600000ab01010000109c0036041300000810020800010034110a1142402020020310 328 O=C(NC(CC(C)C)C(=O)NC(C)C(OCC)=O)C(CC(C)C)CC(=O)NO -80000000000002000001000000004002000002000010000000002000800000004000000000000270000000200000000000100000020000000000000000000000 -84020000000002000401000000024002000402000010000040002000800000804002000000000270100400240040002000100001020000000000000000000080 -84020000000002000401000000024002040402000010000040002002800800c0402200000000027010044024004000a000100011020040000100000000000080 -8502000000000200040100002012400204040200001000004000a002800800c0402200004100027010044024004008a000100011020040000100000000002080 +00000000008012000000000000004002000002000810000000002000800010000000000000000070000004000000001000100000000000000000000000000000 +00001100008012000000000000024082000012000c10000010002000800010000000000000000070040804440004101000100200400000000000000000000000 +00041104008012000200000000024882000012000c10000110802000880010000000000000000070040814c40004901000100200400000000000000408000000 +00041104008012000200000080024882200012000c10000110802000880010000000000000010072040814c40014901000100220400000008000000408004000 329 O(C1=CC=C(CC(NC2C(C(=O)C3=CC=CC=C3)=CC=CC=2)C(O)=O)C=C1)CCC1N=C(C2=CC=CC=C2)OC=1C -80000000400000000010000001001048080200000200000004004000001802002000000000000010006000000002200000000000000004000008000000000000 -80840410442004000010004001001248080a00040200000005084000801802002008000800010050806200410102200200000100104004000008000004802000 -88840418442024000090004041001268080a00140200000005084020801802406008000900a14052c06200410106280200002100104006000a08000004802000 -88840418442024000090004041005368084b80140200000025086420801802406008000900e14252c06614410106280200002104104006000b080008a4c0a000 +00000000400010080010000000001000080200000200000004004000001800002000000000000010006000000402200000100000000004000008000000000000 +000400914c001008001000400000120808420000020000010500400080980000a02012082040001000600040040a20000030000000410400000a200000040020 +004400914c0030880090004000081228085209020280000505204080c0990000a22092082040001000600040040a20000030040000410600004a208010040020 +00441091ec003289009000400208122808520902028000c505204080c0990080a2a492082040041000602140040a20000030040000410600004a208010040024 330 OC(=O)C(N)C1=CC=C(C(O)=O)C=C1 -00000000040000000000000001000000000000010000000000400000000000000000000000000010004000000000200000000100000004000008000000000000 -00000010040000000000000081000200000002010000000000400000000000000020000000000010004000000010200000000100420004040008000000000000 -00000010040000000000200081000200000002010000000000400000000000000020000000000010004004000050200000000101420204040008000000000000 -04002010040020000000200081000200000002010000000000400000000000000020000000000010004004000050200000000101420204040008000000000000 +00000000040000080000000000000000000000010000000000400000000000000800000000000010004000000000200000000000000004000008000000000000 +00000000040000080010000000000000040002030000000000400000000000000800100100000010004002000000200008000000200004000008000000000000 +00000000040000084018000000000000040002030000000000400000000000000800102100000010004002000000200408000000200005000008000000000000 +00000000040000084018000000000000040002030000000000400001000000000800102100000011004802000000200408000000200005000008000000000000 331 S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC(=O)C1=CC=C(N=[N+]=[N-])C=C1 -80082000040000000080000001000002000001100000000000002022800000400000000000000010004000011002200000000000020004000008000200000000 -80093001040000000080000041000202000001508000000001002022800210400200000000000018006000011202200400000400024004040008c80280000000 -8509300104000040208000004140020200000150800000004980a022800210400200004000000018006000011202240401200400824004040209c80280000000 -9509300105000040208082004140020200000150801401004980a022820290400200004040000018006000011202240401200400864004060209c80280000000 +0008a0000400100800c0000000100002000000000000000000002028800010000000000000000010004000000002200000000000000004000008040200000000 +0008a0008404104800d010000010000a00000000800000001400202880001000000000000080001800c0420000022404108400040000040000080c02c0000000 +0008a200840410c800d010021150000a04000000800020001c00202880003000000000000180001800c0468000022c04118400040200040000090c22c0000000 +0008e200840410c804d010021150000a04000000800020021c00603880203000000000100180001800c046c000022c04118400040200060000092c22d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a40908008000000802 -00000208100000000020291082003040020010003002004008801084000100060400020000010290405408000006400808000000004081a40908008000000802 -000022081000000080202910820838400a0010003022004008801084040100060400020000010290405408002006400818000001006081a42908008200000802 +00000200500000000020000012800000000000001000100000000084000010000000000002010010001000000002000000000000000001000108000000000000 +00000202500000040020010012880000000050003000100000001084800010000000000002010010001004100002040000040000000001240119000000000002 +00000202508000140020810012880000000051003000100000211184800010000001020002010011041004500006050800040000000401240119000000000202 +00004202508000140020810012890000000051003000500a00211184800010000001c200020100110c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e0810209000400f0207628244b2000041900001223842120040818080001030500001020420500020204031 +0000000008800000000100000000000080000200020000000000000d000460000000004000000000201040100000400000000020400005020400000000000020 +0282000808810000000110000000000880000200020030810000000d0204608200000040000000002014401200004000000014304000050204081000c0000020 +42820018088100005001100000010208800002000200328980000c0d0206608204000140000002002814401200044080000014707204050204081020c0004020 +42824098188310005801100000014208804002000200328981004c2d0206608204020148020002006814401220044080000234707206050204081028c40040a0 335 ClCCN(N=O)C(=O)NC1CCC(C)CC1 -0c000000000000000000000010100000000000000400000080000090000100000000400000000010000000000000020000000000000000000000200000000000 -0c000000000000000200000010100100000000000400000080020190080100000000400000000010000000000000074004000000000000000000204000000000 -1c000000000000000200000010100100000000000c00000080020190080100000000400000000010000002000000074004000000000000000000214400002001 -1c000000000008010200000010100100000000000c00000080020190080100000000420000000010000002000000074004400000000000000080214400002001 +04000000000000000000000010100000100000080400000080000080000010000000400000000010000000000001000000000000000000000000200000000000 +04002008040200000000000010100000101000080400840080000080000010000000400000000014000000000021000000000000000000000000200000000000 +04282008040200000000000010100010101000080400840080000080000030002000400000000054000000000021000000000000000400000000200001000000 +04282008040200000000000010100010101000080600840080000080000030002000400000000054000008000021200000000000000400000000a00001004000 336 O1C(C2=CC(OC)=C(O)C=C2)C(CO)OC2=C1C=C(C1OC3C(=C(O)C=C(O)C=3)C(=O)C1O)C=C2 -00000000000400000000000080000000008000000800000020000000000000000104000000000400201001000100000000000002004401000428000000000000 -10404000400420000000000088000000008c00000800000020000004000004000304000800081c10241001000140011000000002004401000468000040000000 -1040408040042020005000009c00000000ac00002a0080002800008400000400030c000804181c50241001000150011000000002084601000468000040002000 -1042408040042820005090409c00000000ac00002a2080202800029410000400030c000804185e50241001200150011000000002094609400468000040002002 +00000000000400000000000000000000000000000800000020000000004000000100000000000400201001000100000800000002200401000428000000000000 +000000040004200403000008880080000004000009000000200000000060000001000800004804102010010001008018000000022004010404a8000040004000 +000000040004200413052028880080000804000009800000280000080060000001000800004804182010090011408318060000022804010404a9080040004008 +000004044004200413052028880080400806400049800000291000080062080001020820004805182010090411408318060800022804810c04a9080042004068 337 O(C(C[N+]1=CNC=C1)C1=CC=C(OC)C=C1)CCCC1=CC=C(OC)C=C1 -00000000008400000000000000001808000000000000000000004000000040000100000000000000006400000000000004000100100000000288000010000000 -02000010048460000000000000001a08000000002004000000004000800040020120000000000004006482400000000004000100120000000288000010140800 -02000010048460800000080000001a080000000060040020800040008001400201200000008010440064c2408000000404000100120000000288000090140840 -02000010048464800000180000001e080000000060040420804040008001400201240000008290440064c2c0a000000404000100120000000288000090140840 +00000000008400000000000000001800000000000000000000004000000840000900000000000000006404000000000004000000100000000208100000000000 +00000012248400002008002000001800040000000000000000404000800840000920100000000000006487400000008004008000100004000208100000000000 +000000122484000020080020000018010c00000000000020004840008008450049a01000000000000064c7400000008004008400100004004208100000000044 +0000001264840100a0080020000018010c00000000000020004848008008450049a01010000000000464c74008080080040084001000041042081000000010c4 338 S(OC1CC2=CCC3C(C2(C)CC1)CCC1(C)C3CCC1=O)(O)(=O)=O -00028000000800000000000000008000820008000002000100000004002000000000000010000000001040000000020000000000000100000000000200000100 -00028001000c80000400000000008000820008000002000100004004103004001000000010200000001040000004020020000000008100282000000200001108 -00028821000c80002402000000008001820808000202000100004024103004001000401218200000001044020004020020000000008180282000000220001908 -00028821802c8000240204000000800182080800220600090c004024103004401000401218200000001044020004020020800000008182282000001220001908 +00028000001800000000000000008000820000000000000000000004002010001000000010000000001040004000000000000000000100000000000000000100 +1082c000001800004000248000008000820000000000000000000004003014003000000010000000001040084004010000080000002900000000000000800100 +1082c08008180002400024800000800082000080000200010010000400b01400b000100210018000001040084004010000080000002928008080000040800100 +1082c08008180006400024c00000900082010080001200010010000402b41480b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a00000040000000080002300080401c0800140104050420000000210082000000001050400000000000020200000000000890002 +00000000000002100000008000000000000000080000200000000180000040000000400000020000000000000000040000000000000000000000000000000000 +00000004000002100000008000004000000000080000220000000180000840004040400000020000000000800008050000000000000000200000000000000000 +00000004400002180000008004004804000000090000220000000180800840004040400000020000000000800808850000000000000000200000000010000000 +000000044000021800000080040048040000000b0000220000000180880840024040408000020200080000800808850000000000000000200000000210000000 340 O1CCN(C2C3=C(C=CC(=N3)C)C(OCCC)=C(OCCC)C=2)CCOCCOCCN(C2C3=C(C=CC(=N3)C)C(OCCC)=C(OCCC)C=2)CC1 -0000000000000000080000000a001000002000000210000000000000001002000400010000000400001000000000000040000000000001000008000000001040 -0400000000000000090000000a001000042400408210001200400800001002001c00010000000400001000800000080240200000000001000008100000001040 -0450000000000000092000000a00100044240042a210041200400820003006021c02010402000400401400808000080240240000000001000008100000001040 -045000100800200009a000008a00100044240042a210141200408820003486021c02030402081400403400808000080240240000000003000008100000001040 +00080000000000000000000000001000002000800210100000000000001000000000010000000400801000000400000040001000000001000008000000000040 +00080000000200000000000001001800002402c00210103200400000001000000000010004000400841000000400000040003800000001008008020000000040 +100c2000000200000100000001001800002402c4021010321061c4010010000200000b0104000400841000000400000040003800010001008008064000000040 +900c200000022000010800010100180000a402c4021210321069c401001400020a000b0114000400841000000400000048003804014001008028164000000040 341 OC1C(CO)(C)C2C(C3C(CC2)(C)C(=C(C)C=CC=C(C(OC(=O)C)C/C=C(/C)\C)C)C(=O)C3)(C)CC1 -00000000020000000000000000000000800002000300001000800004000000000004000000002050001041014008020000000000000114004c20000000000020 -0000002042040020004000200004000080000200030040500082400402081002080400100000205048104101440a060000000000000114004c22000000100021 -0400042042040420004010201005000080002200030040500082400402281012080400140800205048104101440a174000000480002116004c26000000150021 -84004420420404200040102810050000800022c0030040510082400402289012080400144880205148104121440a174000000480002116426c26000000150421 +00000800020000000000000000000000800002000300000000000084000010000004000000002050001041004008000000000000000114001c20000000000020 +00020820020000200010100000042000802002000300400080000084000010020004000008082150401041004448000000000000002114021c20000000b03021 +008a4c20020081200018100100042000802222118300480080000084003110020004002008082150401041004448000000800000002115021c20000400b03021 +008a4c20070881210018100100042000802262198300480080000084203110020084002008082150405041026448000000800042002115021c20000444b03021 342 OC1=C(C(C)C)C=C(C=C(C(=O)NCCCC2=CC=CC=C2)C#N)C=C1C(C)C -00000000000000000000000000000208000002000020200000004004000040000000000000000010004001000002400004008000400081000408000000000400 -1200800000200000000000500000020820000200202020000100400c000040000800000800800010004181080002400004008000400083400518000040000400 -1200800000200000008000500000220820000200602060000100c40c000041000840001830880010004181080002400405008000400083400518000040000400 -1200800020201010008000500000220821000200602060000100c41c0500410008400018308800100041a1080002400405808000400083400518800040000400 +00008000001000000000000000000000000002000020200000004004000ac0000000000000000010004001000002000004008000400001000408000000000400 +00108000001000000000004000000100200022000020200001504004000ac0000001000104000210004101000022000204008000480003000518000000000400 +10109000001000004080004004000100200022000020200001504004000ac0000001040104802210024101004022000a05008000480003000518000000080c00 +3c109000001000004088004004000100200022000020220401504004800ac0000001040104802290024101005022000a05008000480003200519020000080c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a2804000068804002040010008200001000220003200400001000000810000026880800212080000100012100000000088000001000200 -020000000001040000a2904000068804002040014008200001000220003200400001000000810800026880800212080000100212118000000088000001001200 +00000000000004001000000000008080000000000000200000100000000000000000080000810000004000800002000000000000000000000088000000000000 +00100000004004001002004000028080000000000000200001100800000000000001880000810000024100800002001200000000000000000088000003000200 +00100000004006001082104000028080000000010000200001100840002200000001880000814002026100800002201200080000200000000088000003001200 +00100000004086001082104000028080000000010000208005100840002200000001c80040814002026100800002201200082000202000000088000083001200 345 S(=O)(C1=CC=C(C=C2C(C)=C(CC(O)=O)C3=C2C=CC(F)=C3)C=C1)C -00002000000000000000000018000000200000000200000000000100000000000000000000000010064000000000000000000400600005000008000000210200 -04002000000010000100000018000020200000000200000000000500020002000000000020001010064401401000800000040400600085000008000000214202 -04002101000910000100000018000020240000000202000000000500020002000000000020081010165401401000c0280004040060008500020c000000a14202 -14002301000b10000100000018000020250000000202010000010500020002000000000020081010165401401000c0280005040060008500020c000004a14202 +00082000000000000000000010000000200000000200000000000100000000000000004000000010044000000000000000000400640005000008000000200200 +0808200000000000400000001000002020000000020000000000850200000200000000402200001004402000100000000000040064008d000088020010200200 +0908200001800100402010021000002020000000020002000000850200000200000000402a00001004412000100000000000040064008d000088068090200300 +4908200001800100412010021000202020000000020002000000850200080200000000c02a00001004412000100000001000040064008d000088068090208300 346 O(C1C(C(OC)=O)C2C(CN3C(C2)C2=C(C4=C(N2)C=C(OC)C=C4)CC3)CC1OC(=O)C1=CC(OC)=C(OC(OCC)=O)C(OC)=C1)C -0000208000040200001000000b00001000000000001200000000000020400110450040000010041080a08000000088000000008000400100000a000200100000 -4600209041053200005040000b00001000000000081a000002200010606001924520401032100410c0a080000000881c0000008040c00900112a008200102000 -4600209041853a08005044c18b06241020030481081a000013200010606001924528411032100410c0a081010002981c0000408048c00901312a008200102200 -4600209041853a0a007044c19b06241020030481089a000013600210696041924528491033108410c0a081010002981c1000c08048c009013d6e048250582200 +0008200400040208000000000000000000001080041010000000000000401110110040000000049000208420000000000000108000c00100000a000100000000 +0008b0140004020c4000001000000004000010840c101000001088024048119211004000020014900028c430000000910000908400e10900080a0a1120800002 +200cb0140004c20c4020001084000014800010840c1110088010880a4448119211214000020014920028c430008120918020908440e18900080e0a1960a30002 +200cb2144004c20c482000108c800014800010840c1110888010880a44d8119211214002020115924428c430698130918830908c40e98900080e0e1960a30002 347 ClC1=C(OC2=CC=C(OC3N=CC(Cl)=CC=3Cl)C=C2)N=CC(Cl)=C1 00000000000000000000000000000000000000000000000008000000800000004000000000000000006000000000000400042000000001000008000000008000 -00000010400000001000240000000000000000000000000008000000800000004000000000000000006000400000000400042000800001040008100000008004 -0000005040000000100024000000000000000000000000100a000000800000804800000000000000006000400000000400042020800001040028100100008004 -0000005040000200100024000000000000000000004000100a000000800000804800004000000000006000400002000400042020800001040128100100008004 +0000001202000000100024000000000000000000000000000800000080000000400000000000000000e000400000000400042000000001000008120000008000 +0002005202000000100024000000000000000000000000000800000080000000400000000000000400e000400400000400042000000001000128120000008800 +0002005202000000120024002000000080000000000000000810000080000000400000000000000400e000400600000400042000000001000128120000008800 348 S1(=O)(=O)N(C)C(=C(O)NC2N=CC=CC=2)C(=O)C2=C1C=CS2 -00000000000000000000000002020000800000800000000000000000000000004140000002010000005000000002000000100400142004000108000000000000 -0000200010000000000000000202000080000080000000000100000000000000414000000211400000500a000202000020100600142005001108000000400140 -0010200010000080400000200202108080000080000000000140000000000000414000800211500000504a020202000020100680142005001108010000400140 -081020201000008040002020020212808000008000000002014020000000100041400080021150000050ca020202000020100680142005001108010000400140 +000000800000000000000000020200008000000000000000000000000000000041c0000002010000005000000002000000000400142004000108000000000000 +000000801000008000000000020200008000000000010001010000000000000041c000000211400000500a00020a000020002600542005000108000000400000 +000000801000088040000020020200028000000000010001010000000000000041c000800211480000500a000a1a481020002600542005000108020000500000 +0000008030000880400100a4020200028000000048010009010000000000000041c000800211480000500a000a1a485020002600542005000108020000500000 349 OC12C(=O)C3=C(O)C4=C(C(O)(C)C3CC1C(N(C)C)C(=O)C(=C(O)N)C2=O)C=CC=C4O -000000000400000000000a000000000080000000000020002000000400002800000000000000400000508000480200000000100a00010400040c000000004000 -400000200401000000000a0000008000800040001000200030000004002a2800000000080400400000508004480220100000100b00110400040c000000004140 -400000200409000420000a0000008000800040001000200030080044002a28800000000804004904005880044802a2120040100b401104000c0c00000000c140 -400408200409000420002a0020408000800040001002200030090044002a28800000000a14004904005ca0044802a2130040100b40110c000c0c02000000e140 +000000000400000000000a000000000080000000000020002000000400002800000000000000400000508000480200000000100a000104000408000000004000 +000000000400000080000a0000000000800004001000200030204004002a2800000000081400400000508006480200100000100a041104000408000200004140 +000000000400040480405a00000020108000040010002000b0204004002a2800000000081410410000508006480202104000104a241104001c88000200004140 +000000040400040480c85a00000020108000040010002000b0204004042a2800000000089410410000518106480602104800104a245104001c88000210006140 350 O1C2C(O)(C(OC(=O)CCC)CC(OC(=O)C)(C3C2=C(C)C(OC(=O)C(C)=CC)C3OC(=O)CCCCC)C)C(O)(C)C1=O -02000000000000000000000010008081810003200210004000000000000040000000010000100010801200000008000000000088000100220020000000801000 -02003040000000000000000891008081818003220210004000120a00091060000000010000100010801a00810649000000020088000100220020000200801040 -42003040000200000000200891008881818043220210004008120a00091060800000018001100012801a0081065d00080002208800010822002102020080104c -42003040014200000000200891048881818253220210004008120b20091062800000118001104012801e0081065d04090006208800010826002102028080104c +02000000000400000000000000008001810002200210004000000008000040000000010000100010001000208008000000000088000100220020002000801000 +0240004000040000000004000200810181001220021400400000000800006020020081000010001000100024860800400002009c201900220020002000801100 +024000c100140008000004000200810183001220461441400000000800006124020081020250005200100864860801400402009c201900220020002000821100 +024102c10014000800800400020081019300123046144144000088080000633c0300818202500072001008e4960801400c02009c201900230020002000821100 351 S=C1C2(C(C)(C)C(CC2)C1)C -00000000000000000000000000000000800180000000000000400104000000000000000000000000000040000000020000000080000000000000000000000000 -00000000000000000000100000080000800182000000000000400104200000000000000000000000000040000000020800000080100000000010000000000000 -00000000000000000000100000080000800182000000000080400104200000000000000000000000000040000000020800000080100000000010000000000000 -00000000000000000000100000080000800182000000000080400104200000000000000000000000000040000000020800000080100000000010000000000000 +00000000000000000000000000000000800180000000000000400004000010000000000000000000200040000000000000000080000000000000000000000000 +00000000000000000000000000000000800182000000000002400004000010000000002400000000200040000000080000000080000000000000000000400000 +00000000000000000000000000000000800182020000000002400004000010000000002400000000200040000000080000400080000000000000000000400000 +00000000000000000000000000000000800182020000000002400004000010000000002400000000200040000000080000400080000000000000000000400000 352 P(OC1CC(N2C=C(C)C(=O)NC2=O)OC1CO)(O)(O)=O -00020000000001000000008000000040000000000200000000080000200000400024000000000000001080000000000088000000000400000022000000000000 -00020800000041000200008000000040000024000200900000088000200000400024000000001000021080000000400088000001000400000022000000000008 -00020800000041000200008000000040000025000200910400888000200000400024001000003000021080000100400088000001200400000022000040020008 -0002080000004900020000800000004000002520020091040088a000240000400024001000003000121080000100400088000001200400000022000040020048 +0002000400000000000000000000084000000000020000000000000000000040002000000000000000108000000000008c000000200400000022020100000000 +00020094080000040200000000000840004010000a0000000000000000004040002000000200000000508000000204008c000000200400000022020180000000 +00020094080000048201000000000840004810000a000000002000000000404000200000020c000000508000000304008c001000202400000022024190002000 +00020094082000048201000100000840004810000a000001002000000000404400200000020c020000508000000304008c001000202400000022024190003000 353 S(=O)(=O)(CCN1C(C)=NC=C1[N+]([O-])=O)CC -00024000000000000000000000008000000240000210000000021088000000000000000000000002000000000040000000000080000000000020000000000000 -00024800000000000000000000008000808240009210001000021288000000000010000000000012000000000040000000000080040000000020000000000000 -0002480000000000400000000000800080824000929000180006128800001000001000000000001a000000004040000000000080040000000020000000000000 -0002480000000800400000000000800080824000929000180006128802001000001000000000011a000000004040000000000080040000000020000000000000 +00024008000000000000000000008000000240000218000000020088000000000000000000000002000000000040000000000080000000000000000000000000 +00024808000000000000000000008008000240000258001000020288000000404020000000000002080000000040000000000080040000000000000000000000 +000248080000000000000000000080080002480002585010800202880000004840200000180000020800000000c0000000000080040000000000000000000000 +000248080000000000000000400080080002480002585010880202880000004840200000180000020800000000c0000000000080040000000000000000000000 354 S(C1N(COCC)C(=O)NC(=O)C=1C(C)C)C1=CC=CC=C1 -0000000000000200000004800000000000000200001000000008000000000000000000800000000000501000001200000000800000000002002a000100000000 -200040000000020001000cc00480000000000200001000000108000000000000000000800010000000501008201300000000800000000002042a000100008008 -200040000000028001840cc00480000010000200001000000108400002200000000041800010000000501008201300001000800000000002042a000100008008 -200040000000028001840cc004c0000050000200001000000108404002200010000041800018000000501008201300001000800800000002042a00010000a008 +0000000c00000200000000040000080000000200001000000000000000000000000000000000000000501000001200000000800000000002001a000100000000 +2000000c000002000004004400000c0000020200001002000500028000000000000000002010000000501008201304000000800000000002001a000100000000 +2010000c00000200008c004400000c000002020000100200050002800020000000100000201000000050120a201304001000840000000003001a080100000000 +2010042c00008200008c024400000c000002420000100200050002800023000000100000201000000050120a201304001000840000000013001a080100000000 355 S=C(OC1=CC2C(=CC=CC=2)C=C1)N(C1C=C(C)C=CC=1)C -00000000000000800000020000000040000000000200000000080000000000140000000000000000006000000002000000800100000001000008000000000000 -00000410002040810000020000000048000000000208000001080000000000140004020004000208006000000002000010800300010001000008001000000000 -00000c1000204081000002080000004800000000820800002108000000000014000402000600021c00600000010280001080230001000100220a001000000201 -00008c18002840c1000002080000004800000000820800012108000000000014000402000600021c00600000010280401080230401000100220a001004000201 +00000000400000800020020000000000000010000200000000000000000000100000000000000000006000000002000000800100000001000008000000000000 +00001010400000800820020100080200000010000208000001000000000800100000000004000000006000000082000010801140040801000008200000000000 +00007010400000800930120900180200400010004218000001000000000840100000000004800000006000080082000010801140040801000008200000002020 +0000709040000080093012090018020040001000421c004001000000000c4010000000008480000000e002080082000010801140040801000008200000002020 356 O=C(N1C2C(CCCC2)CC1C(O)=O)C(NC(CCC1=CC=CC=C1)C(OCC)=O)C -8000000000000200000000000200000a000002000010000000004000000000004080000000000210004080010102821000000000000804000008000000400000 -8200020400000200001000400200000a240022000010001001004000000400804080000000004210004080110102821000000000200806000308000800400080 -8210020408000200009000400200000a250022000014003001004000000400806080200000004310004080110502821001800002200806000308008888400480 -a214020608010200009000400200000a250022000014003001004000000400c06080201001004310004084110502821001800002200806000348008c88440480 +00000000008012000000000000000002100002000410000008004008000810000080000000000010004084000102001000000000000804000008000000400000 +00000004028012000010004004000002300002000410000009024008000a10000080000000000010044c85000102005104000000000804000128400000400000 +00004004028012040092004004000002300002000410008009024008010a10000080010102002010064c85000102005515000000000844000168400002400000 +00004004028012040092004004100002300402001490008009024048018a10010080010102082010064c850001020055150004000008c4000168400002404000 357 S(CCCC(NC(=O)C1N(C(=O)C(NC(=O)CC)CC2=CC=CC=C2)CCC1)B(O)O)C(N)=N -800000000400000000010000020000020000000000100000000040008000400004800000040000100060000100020a0000020000001200800008000002400000 -8024000004000000000100400a0000022000040080100000110050008000400004c80000041000301060000100020a0000020000881200808108801082400000 -8037100004004000018100400a00000620000400c0100000110050008000400804c8000004182030b060000102024a0009020002881200808108c01082c00000 -8837100004004000018100400a00000628000400c0100008110050009000400804c8000104182138b060000102025a0009820002881200808108c01082c18000 +00000000040010000001000000000002100000000010100000044088800052000480000000000010006000000002000000000000001200800008000002400000 +000404000400100000010840000000023800208000101001090440888001520004800400010001100060000800a2000014000000801200800108000002400000 +001404000c00500080a10840008000023800208000101001090440888001520084800401030005100160000800a6000015000000a01200800108000802428000 +001404000c20500080a10840008000023804208000101011090441888001520084900441030005100160000c00a6000415000000a01200808708000802528000 358 OC(C=CCCCCCCCCCCCCC=CCCCCCCCCCC=CC#CC(O)=O)C#C 000000010000000000000000000004048000000000000000000010000000400000000000000000100000000000000000000040000000a4000100000000000000 -00000001000000000000000000002404800000028000000000101000000040000000000000400019c000000000000020000040010000b4000120000000000000 -00000011000000008000000400002404800000028000000000901000000040000000100000440019c000000000000020000041030000b4040120000000011102 -80002011000000008000000440012444800000028000000000911000000041000000100004440019c010004000000428000041030000b4040120000020011102 +00000001000000000000000000000404800000028000000000101000000040000000000002400019c000000000400020000040000000b4000120000000000000 +00000001000000000000400400000404800000028000002000901008000040000000100002440019c000000000400020000041020000b4040120000000011002 +80000011000000000000400440010444800000028000002000903008000041000000100006440019c010004800400420000041020000bc040120000020011002 359 [O-]C(=O)C1=C[N+](C)=CC=C1 -00000000000000000000000201000000000000400000000000100000000000000000000000000010000800000002000004000001000000000008000000000000 -0000000000000000000000020100000080000040000000040010000000000000000000000000001000080001200200000400000900000040000c000000000000 -0000000000000000000000020100020080000040000000040010000000010000000000020000001000080001200200000c00000900000040000c000000000000 -0000000000000000000000020100020080000040000000040010000000010000000000020000001000080001200200000c00000900000040000c000000000000 +00000000000000080000000200000000000000400000000000100000000000000000000000000010000800000002000004000001000000000008000000000000 +0000000000000008000000020000000000000040020000040010000000800000000000000000001000080000000240000400000100000040000c000004000000 +0000000000000008000000020000020000000040020000040010000000800000000000000000001800080000000240800400000100000040000c000004000000 +0000000000000008000000020000020000000040020000040010000000800000000000000000001800080000000240800400000100000040000c000004000000 360 ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2CC3C(C4CC3CC4)C2)C=C1 -00000000000100000000000001028000008000000000000000000000000000000000600000000010000080200000820400000000000001000008000200009000 -000000000001000000000000010280000082010000000002a0000000000000004000600000000010200080a000028a0410000000004009040108000200009000 -000002800001000000000000010280080482010000000002a0000000004020804800700000001011200080a000028a0410000000084009040108000202009000 -408002a00001000000200000010280080482010000000002a0000000004420804800700000001011200082a020028a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a1200200300040010000010000300010012000100000002014410840000002210480000006004008000080800800820040000008000000112000800000000000 -a1200200300840010000010000300010012001100801002016410840020002210480000006004008040080800800820040000008000100112000800000000000 +0000000000000000000000040010000000a000100400102000400000000010000080000000000000000080000000000040000000000000000000000000000000 +0000020010020000000000040410101000a00a100400102004600000000010000081040004000000000080000000000040000000000000000002000000000001 +0000020010024000000201040410101020a00a100400102004608002000010000081248304010000000080200010020040000000000000000402004000000001 +000002101002c000000201040410101020a00a1804001020046080020000100000812483840100000000a020001002004000000000000000040a004000000001 363 O(C1=CC2CCC3C4C(C(NCCCCCCN5C(=O)C=CC5=O)CC4)(C)CCC3C=2C=C1)C -00000000002400000000000000000440800008000002201000001004000040000100010000000000003000000000020000001000000001000028000200000000 -0000001000240000000000000000044080000802400220100000510400004006410001010c8000808830a004410002020000100000100900082810020000000a -2800001200240400000000000004044086400802400220100000510400004007490001010c8000808830a00c410002220000103200100b00082c50020404040a -280208120024840000020000004404c08e400c22400660102000510448044107490011010c800080a830a00c412002220000183200100b00282c50820404040a +80000008802400000000000000000000800000000008200000001004000050001100000000000000003000004000000000000000000101000008000000000000 +8000001880240000400002040001208080000200404ca00000001005000050085520000000000000813000004000020000108000000109000008008800000100 +8000001880640000410002040003208086400200406ca01200001045800158085522014000000001813100004041020000148208000109000008008801000100 +8000401880e60200410112040003208086400200e06ca11240011045800158085522015000000001c13100804841020000148208000109000008008809004100 364 O1C2C(C(=O)C(C(=O)C=2)C(=O)C)(C)C2C1=C(C(O)=C(C=2O)C)C(=O)C -00000000020000000010000010000200800002000201010000000004000480002000000800008010001000000000000000000000000101000400000000000000 -00800000020000000010000010000204800012000621030020000004400480002008200800008010001000000000000010001000001101004400000000000004 -008000000200000800100000100002048002120206210300200000845004810020082008000080100010000000004000100010000019010044020000a0010004 -00808000020000280010000532000204c002120206210300200000c45004810020092008000080100010000000004000100012004019110044020000a0010004 +00000000020000000000000010008200800002000201010000000004000480002000000800000010001000000000000000000000000105000400000000000000 +10000000020000000000000810008280800012000621010100000004000480002000002800108010001000040000000000101800000105000400010000000000 +1000000002000000000000081008828080001200062101010000000400048000200028a800308010201040040000004200101802000105000400010020002000 +1000000402000010000800081008828080001208062101010000000400048000200028a80030801028104004000010420110180200a105010400010820002000 365 OC12C(O)C3C4N(C5=C3C=CC(OC)=C5)C(/C=C(/C)\C)OOC(C)(C)CC4N1C(=O)C1N(CCC1)C2=O -000000000004000000180000002022008000020002100000008000000004000005a00000000000000030000040020220000010000001014a0408000000001400 -200080100004000000180000002022408010022002100080008010000004020205a00010841000004034200040060220002030010001094a0418000000041401 -2008c010000402448019400000202242a110022002108080018010000004021605a0005084908000403c200040068224002030010001094a1618002000041401 -2008c010000402448019404020722246a110022002108080018018000004021615a0005484908800403c20004006822400a270018085094a1618002800041419 +000000001004000000080000102022008010120002101000080010000004100003800000000000000030000000000020000000000001014a0408000000001400 +000000105004800000080100102422028810128002101010084010000004140047801000000000006030000040040020000180000001094a041a008008031400 +000800545084800000480100102462128810128002111210084010200004141047a010080002002060300000c1040020000180100001094e441a008048031420 +000800545486900080480100102462168810128002111630084810200004341057a010080402002060300000c9040020000180500001094e643a019048331420 366 O1C(CCCC(CCCC(CCCC(C)C)(C)C)(C)C)(C)CCC2C1=C(C(=C(OC(=O)CCC(O)=O)C=2C)C)C -0000200000800000001000001200c000800003000202000002010204000040100000000000100010000000010000004000000000000004000000000000000000 -0000200000800000021010001202c000802003000202400002010204000040100000400000100051004000010200004000090000000804000010420840860000 -0888204000800000021010001202c002802003080202500002016204000040100040400000900051404480810200006010090040000804008010420a48860000 -088c204800800000061810c01202c002802003080202500003096304000040100040400008b80151404480810200006010090040001c04008051420a48860020 +0000200000800000000000001000c00080000200020000000201020c000050100000000000000010000000000000004000001000000004000000000000000000 +8002200000800000000000001002c00080200200020000008201020c200050120040008000018014080001000200004000001010000004020000400840000120 +8002314010800000000020201082c002a4240200020000018201020c20005032004001c000018014080081000200044000001011000004020000400840000920 +8002314010a00000001020a01082c002a4244200120800018201220c20805032005001c000018094081681000200044000003011000004020124402840000962 367 O(C1C2=C(C(=O)C3OC=C4C(OC(C2(C)C=34)COC)=O)C2C(C(=O)CC2)(C)C1)C(=O)C -00020200000400000010000000020000800002000002010104000000010000000000008000008010001000000008020180080080040020020020000000004100 -0002020000240000001004000002000080000a100002010504805440850000001000108002008010001000101008020180181081040020020020000200004908 -0002020000240000001204000002100080000a1000020105048454408502000011001080021080120010801410080201801810810428a4030020401200004909 -2202024000240200001a04000002100080000a1000020125048454408502408011001080021080120010801450080a81801810810468a4030120401200104909 +00120000000400000000000000020000800002000800010000000000010010000000000000008010001040004008000180080080040104020020000100004000 +101201000004000010004000000200008080024008000500020000800100106000000000001080180030402050080121800800800411040200200001000040c0 +10520101000408001000400000020000808022e0084005000280208003005060000000800010801800b0482050085321c40800800451040200200001000040e0 +1052110100040b009080c00000060000808022e0084005000280208003045060000010800010801900b0482050085361c40800800451040201200801000040f1 368 ClCCN(CC1C(C)=CC=CC=1)CC -04000000000000020000000000000040000000000210000800000040000100000000000000000000004000080002000000000000000000000000200000000000 -04000300002000020100000000000440000000000210000801000040000100000004000000000004004000080002000000000000000000000000204000000000 -04000300002000020100000000000c400000000002100008018000c0000100000804000000000104004000080002000000000000001004002000204000000000 -04000300002001020100000000000c400020000002100008018000c0000100000804000000800104004000080002000000000000001004002000204000000000 +04000000000000020000000000000040000000080210000800000040000000000000000000000001004000000002000000000000000000000000200000000000 +048000000020000200000000000000c0000000080210000811000040800000000000004800000005004000000002000000000000000008000000200000000000 +048000000020000200000000000000c000100818021800081100004080200000000000480000000500408000000200000000000000004c000000200000000000 +048000000020000200000000200000c000100818021800081100004090200000000000480000000500408010000200000000000000004c000000200000000000 369 O1C(C(O)C(O)CO)C(NC(=O)C)C(/N=C(/N)\N)C=C1C(O)=O -00000000040001000002002010000002000002010000000000000410000000000000000000100012000000000000000040010004000004000020000000000000 -0004000004000900010200201000040200000201000000800000041040000000000002000010001300000000100100004001000600000c000020200000000002 -0004002006000940010200201000060200000201000000800000041040800000000002000010011300000000100100004001000600000c800020200000000042 -0004002006001940018200201000060200000201000000880000041040800000000002000010013300000000100100004001200600800c800020200000000042 +00000000040001000080000010000002000002010000000000000400000000000000000000100010000000000400000040000104000004000020000004000000 +00000000040001400080000810000102000002010000008000000400000400002000000100100011008800000400008040000104020004024020000004000000 +0000000004000140008000081000010200002201000000b0040004000004000020000801001000110088090004000080400001040200242a4020000004000000 +0000000004000140808000081000010200002201000000b0040004000004000020000801001000110088090006000280400001048200242a4020000006100000 370 ClC1=CC2C(OCCN(C)C)=CC3C(SC=2C=C1)=CC=CC=3 -00000000000000000000020008001850000000000000000200000000000102000000000000000000004000000002020000002000000001200008000000008000 -00000000002000000000030048011850408000000000020201000000000102000008020400200000004000400002020000002800004001200008400000008000 -0000000000204801000003004801185040c00000000002120100000000810200000802040020080100400440810a1200000028000840012000084a0000008000 -000010000020c8012000030a4801185050c00000000006120100000000810200000802040020082100400440810a1200000028000840012020084a0000008000 +00080000400000020000020000001800000000080000000000000000000000000000000000000000004000000402020000002000008001200008000000008000 +80280010400002020200220000001808000000080200000005000000000000000000800500000001004000400402020000002000008001200008600000028000 +a0290010400002020200222000001808000000080201000005101000000000240000800500804003004000400402020002102000088101200008600000828400 +a02900104000020202002220000018080800000802010000351010000000002410008405008040030040004004220a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a00008000002000000000004000000100004010000000010006000000002020000001000000001000408000200000000 -00800090010840010000004003000000a0000802400200000100010400000014000401010400001000602005000202000000100000100100040800020004000a -008000d2010840010490004003050000a40008024002000001000114000000150004010104200010006222050002028000001000001009008408000a4404000a -008000f20108400184d0004003050800a4004802500240001101011420000015000c010106200010006222054002028000009000001009008408000a4404500a +00000000000000080000000000000000800000000000000000001004000010101004000000000010006004004002000000000000000101000408000000000000 +00000010000000484000004400012000800002004004800001001004008010101404000000000010016004004002000008101000000101000c08000000040100 +000001100040004a4080004400012000820002004084800201001004008018121406000004020012016304004042100008341000400101000c08000001040100 +0100411000c0024a4080004400012000820002004084842201025084008018121406001004820012016304404042100008341000440101000c09000001040100 373 ClC1=C(C(O)=O)C=CC(Cl)=C1Cl -00000000000000002000000000000000000000010000100000000000000000000000000000000010000000000000000400000000000004000008000000008000 -00000010000000002000000000100000000000014000180000000000000000000001000000000010000000000000000400000000000004000108000800008000 -02000010000002002000000000100000000000014000180000000000000000000801000000100010000000000000000400100000000004000108000800008080 -02000010000002002000000000100000000000014000180000000000000000000801000000100010000000000000000400100000000004000108000800008080 +00000000010000000000000000000000000000010000100000000000000000000000000000000010000000000000000400000000000004000008000000008000 +0000000001000020000000000000000002000001000010000000000000020000000100000000001000000000000000040000000000000c000108000800008000 +0000000001000020000000000000000002000001000010000000000000020000080100000000001200000000000000040010440000000c000108000800008000 +0000000001000020000000000000000002000001000010000000000000020000080100000000001200000000000000040010440000000c000108000800008000 374 N1(CC1)C1N=C(N2CC2)N=C(N2CC2)N=1 -00000000000000020800000000000000000000000000000000000000001000000400000000000000000000000000000000000000000000000000000000000000 -00000000000000020800000000000000002000000000000000000000001040000400000000000000000000000000000000010000000000100000000000000000 -00000000000000020800000000020200002000000000000000000000001040000400000000000000000000000000000000010000000000100000000000010000 -00000000000000020800000000020200002000000000000000000000001060000400000000000000000000000000000000010000000080100000000000010000 +00000000000000000000000000000000000000800000100000000000001000000000000000000000000000000000000200000000000000000000000000000000 +00000000000000000000000000000100000000800004100000000000001000000000000000000000000000000000000200000000000000000000002000100000 +00000000000000000000000000000100000800800004100000400000001000000000000000000000000000000000000200000000040000000000002000100000 +00100000000000000000000000000100000800800004100000400000001000000000000000000000000000000000000200000000040000000000002000101000 375 O[C@@H](C1=CC(O)=C(O)C=C1)CN -00040000000000100000000000000000000000000000000000000000000000000000000000000000200000000000000000000100000005000408000000000040 -00040000020000100000000040000000080000000000008000000000000000000020000000000000200000000000000000000100000005800408000040000040 -00050000020000100000000040000000080000000000008000008000040008000020000000000000200000000000000000000100000005800408000248000040 -00050000020000100000000040000000080000000000008000008000040008000020000000000000200000000000000000000100000005800408000248800040 +00040000000000100000000000000000000000000000000000000000000000000800000000000000200000000000040000000000000005000408000000000000 +00040000002000100000000000000000040000000000000000000000800000000800000080000800200000000000040000000000000045000408000240000000 +00440000002000100000000000000080040000000000000021000000800000000800000080000800200000000000040000000000001045000448000240000000 +00440000002000100000000000000080040000000000000021000000800000000800000080000800200000000000040000000000001045000448000240000010 376 N(CN(C)C)(C)C 00000000000000000000020000000800002000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 @@ -2256,40 +2256,40 @@ N(CN(C)C)(C)C 00000000000000000000020000000800002000000000000000000080000000000000000000000000000000000000000080000000000000000000000000000000 377 [Si]1(CC2(C(=O)NC(=O)NC2=O)CCCC1)(C)C -00000200001000000000000000000000000000000000000000000004000000000080100000000000201000088000000000000000000000000002020000000000 -00000240001000108000000000800000000000000000000080002004000000000080508000000000201000088000010000000000000000000002020000002000 -00000240001400108000000000900000000000000000000082002004000000000080508000010020201000088000030000000000040100000042020000402000 -00000240003402108000000000d00000000000000000000082002004000000000080508000010020281000088000030000000000040100080042020200402000 +00000200001000000000000000000000000000000000000000000004000000000080100000000000201000008000000000000000000000010002020000000000 +00000200001000008000000000080000000000001000000080002004000000000080108000000000201000008001010000000000000000010002020000042000 +00000200001c00008080000000180000000000001000000080002004000100100080108000000000201200108001010000000000000000011002020400042000 +00000200001c00008080000001180000000000001000000080002004000110100084108000000000201200108001010000000000080000011002020400042000 378 Cl[C@H]1[C@](O)(C(=O)COC(=O)C)[C@]2(C)C(C3[C@](F)([C@@H](O)C2)[C@]2(C)C(=CC(=O)C=C2)[C@@H](F)C3)C1 -4040000000000000000001000000000080010a000000000000000100000020004004000000000010003080000208000000080801200101020408000010008000 -4048000002000000000001800000001180010a00180008200000010400002000400401000000411080308000060c200002080801204103020409000010008000 -40ca000046001000080201800000401180010a40181008200000010c00002000400401000000411180308000060c200002080801a04103420409040210008200 -42ca080046001000080201800000401180090e40181008220004010c00002000480401000004411180348000060c220002080a01a0410342040904021000c210 +40000000000000000000010000000000800002000000000000000000000020000004000000000010203084014208000000080800200101020408000010008410 +400880000008000000020100001010008010420000000801000000280000200000050000080000102030940146080000000918002001010a0408000010008410 +4008800800080200808201020010100080104200000008010000202c0002300000070000080001102430940146080000000d18002001210a044c000010008610 +4008800800080200a082810200101200c8104200000008010004202c0002300020070000080001102430942156080000000d18002001210b04cc200010008610 379 O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@@]2(C)CC1)CC[C@@]1(C)[C@H]3CCC1=O -00020000000000002000000000000000800108000002001000000004000000000000000000000000001080000000020000000000000100000400000200000000 -00020001000400002000000000000000800108000002001004004004100000000000000000000000081080000480820020000004008100200400400200001008 -00028821020400002100000000000000800108000202021004084004100000040000020000000000081080020480820020040004008120200400402200021808 -00028821022400002500000000080000820108000202021004084004100000040010020010000010081080020480820228040004008120200400402220021808 +00020000000000002000000000000000800100000000000000000004000010001000000000000000001080004000000000000000000100000400000000000000 +10820000000000806000040000002000800100000000010000000004001010001000000000001200011080004480010000100000002900000400000000000000 +10830080000000826200040000002010800100000000010000100004005010009000010000301204011080004480010030100000002900008400000000010400 +3083008000000082620005008000201880010000000001000011000c005450009000010000301204011080004480010030300000002900008400000000010400 380 ClC1C=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC2=CC=1Cl -00400000000000000000000000000000000000000800000000000000000100004024000000000000001000000000000400000000000401000420000008008000 -00400000080001000000000000000000100000000800002400000020000100004024000008001000001000080000100400000008000401000430000008008008 -00400000080401040000004000000080140000000a0000240001002000010000402400000800900000120008000010040000000800040100043000000820a008 -41400000080401040000024004000080140000000a0000a40001002200010000402400000800900000920008000010040000000800040100043000000820a008 +00000000000000000000000000000000000000000800000000000000000000004000000000000004001000000200000400000000200401000420020008008000 +00000100000000042000002000080004000200008800000000008000000011004000000010000004081000000200000400000000200401000420020008008008 +000021200000000c2000002001080004020200008800000800088000000411004020000010100004081000000200000400000008200401000420020008008028 +200029200000000c2000042001080004020600008800000800088000000411004020100010100004481001000200000400000009200401000420020008008028 381 O1C[C@H](CC2N(C)C=NC=2)[C@H](CC)C1=O -00000000000000000000000002000000000200001010000000000080000001000100008001000002001000000000000800100000000000008000000008000000 -00400000000000000008000002000004000200401010000000000080001001000100008201000002005000000080044800100000800000008000000008000200 -00400000000001000008000002000004000200481214000004000080001001000100008281000002005000000080044800100000800000008001000808400200 -0040000000000100000c000002000004000200481214010004000080001041000100008281000002005000000080044800100000800000008001000808400200 +00002040000000000000000002000000100200001010000000000080400000000000000002000002001000000008000000000200000000000000000008000000 +00002040000000020000100002000000900200001010000000000080400000100400000002000006005000000008000000200200018000000100000008002000 +00002048020000020000120002000000900200001010000000000080440000100400000002000026005000000108020008200a00018000000100000008002000 +00002048020080020000120002000000900200001010000000000080440000100c00000002000026005000000108020008200a00018000000100000008002000 382 ClCCN(CC1=CC=CC=C1)CCCl -04000000000000000000000000000000000000000000000800004040000100000000000000000000004000000002000000000000000000000008200000000000 -04000100000000000000004000000000200000000000000a03004040000100000000000000000000204000000002000000000000000000000108204000000000 -04000100000088000080005000000000200000000000100a03004040000100000000000000040000204000000002000001000000000000000108204000000000 -04000100000088000080005000000000200000000000100a03004040000100000000000008040000204000000002000001000000000002000108204000000000 +04000000000000000000000000000000000000080000000800004040000000000000000000000000004000000002000000000000000000000008200000000000 +04000000000000000000004000000200200000080000000a01004040000000000000004000000004204000000002000000000000000000000108200000000000 +04000000000008000080004000000200200000080000100a0100404200000000000000400000000420c000040002000001000000000000000108200000000000 +04000000000808000080004000000200200000080000100a0100404200000000000000400000000420c000040802000001020000000000000108200000000000 383 ClC(Cl)(Cl)Cl 00000004000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000020000000000000 @@ -2298,136 +2298,136 @@ ClC(Cl)(Cl)Cl 00000004000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000020000000000000 384 OC(=O)[C@@H](N)CC(O)=O -00002000040000000000000000000000000000000000000000000002000000000000000000000030000000000000200000000000000004000000000000000000 -00002000040800000000000000000000000000000000000000000002000200000000000000000031000000000000200000000000000004000000000000000000 -00002000040800000000000000000000000000000000020000000002000200000000000000000031000000000000200000000000000004000000000000000000 -00002000040800000000000000000000000000000000020000000002000200000000000000000031000000000000200000000000000004000000000000000000 +00002000040000000000000000000000000000000000000000000000000000000000000000000030000000000000200000000000000004000000040000000000 +00002000840000000000000000000000000000000000000000000000000000000000008000000030000000000000200000000200000004000000040000000000 +00002000840100000000000000000000000000000000000000000000000000000000008000000030000000000000200000000200000004000000040000000000 +00002000840100000000000000000000000000000000000000000000000000000000008000000030000000000000200000000200000004000000040000000000 385 O1C2[C@H]3C4N(C(=O)C2)C2C(=CC=CC=2)[C@@]24[C@H]4N(CC2)CC([C@@H]3C4)=CC1 -000080000800010100000000000040000000000000000000000400048000280004000100000000080050c0000002880000000000000000400000000000010000 -401080000800010180400000000040020000240000000000810400048000282c04008100000001080051c0800022880000001144000000400040000000010000 -40908000080001038040a000100040020000241000080000810400048000282c04048140080001080071c0800026880028001144000000400050001082118000 -4090800009000103a040e000100040020001249000080020911400048000282c24048968080009080071c0800066990028001146000000c00050001082118000 +000080400000010100000000000000000000008000001000000400048000080010000000400000050050c000000a000000000000000000400800000000000000 +100080400000410100008000000018020000008400021000410401048000080810008000c10000056050c010000a010000000801000000400804000000000000 +300080400000410100008000000018020000009400021000414501448000080810048000d14190056050c010080e01000005080100000040080c002200010104 +30088040000041410000a000040018020000009400021004414501448000080810048100d16190056050c0100a0e0100000508010c810048080c002220010184 386 O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@H](CC4)[C@@H](CCCC(C)C)C)(C)CC[C@@H]3[C@@]2(C)CC1 -0000800000000000200002000000400082000a000000001100000004000040000000000000000000000040014000020000000000000000000400000200000000 -000080004000000064000200080040008a000a000000001100004005000040001005000000000040080040014400020000200000001000002400000200800000 -000080004000000864000220080040088a000a00080002110080440500204200100d008808000240080064014400030000205000001000002400001280800000 -020080204000040864000220080040488a000a00080002110080440500204208100d00880800024108006c014400030801205000001000022c00001280805800 +0000800000100000200002000000400082000200000000000000000c000050001000000000000000000040004000000000000000000100000400000000000000 +8080800020100000600026880000600082000200000000010000000d000050003040000000000200010040184000000000400000002100100400000000800000 +8080800020100000600026884000600082000210000100010000000d0484d0403040108200400200010060184000000000680001002108108400000000800200 +a080800130100000600026885000600482000210800100014000000d0584d0403060108200400200014060184002000040680001082108108400000000804200 387 O(C1C2(C)C(C3C(CC2)C2(C)C(=CC(=O)CC2)CC3)CC1)C(=O)CCC1CCCC1 -00000000000000000000000000008020a20009800002000000000004000000000080000000000010081000004000020000000080000001300000000200000000 -00000000810000050109000000108820aa0009820002008000000004000080001088000000004010081200004440020000000080001001300000002200000002 -08800080810000050109300094188820aa00098200028080000400040000808010884000010040104812000064480200000000a0203201300000042240000002 -08880280810000052129300094188820aa20098200038080000400040260808014884000010150144812000064480200000000b0a03201b40000042240000002 +0000000000000000000000000000802082000080000000000000000c001010001080000000000010001000004000000000000080000101200000000000000000 +00a0000000000000400824000400a02082000092000002004000000c001010001080018000000090011000004600004000100080002101200000000000000000 +02a0001000000004420824404480a02082222892000042024000000c0010103010a0018000000294011280004620004000100080002101200002000000000000 +06a0001000000004420824404480a72082622892000042224000000c0411103010a4818002001294011280004620204042100080002101204002000000000100 388 ClC1=C(O)C(Cl)=CC(Cl)=C1Cl 00000000000000000000000000000000000000000000100000400004000000000000000000000000000000000000000400000000000001000400000000008000 -00008000000000000000000000000000000000008000100000400004000000000000000000000008000000000000002400000000000001000400000800008000 -00008000000000000000000000000000000000008000300000400004000000000000000000000009080000080400002400000000000001100400000800008000 -00008000000000000000000000000000000000008000300000400004000000000000000000000009080000080400002400000000000001100400000800008000 +00000008000000000000000000000000000000008000100000400004000000000000000000000008000000000000002400000000000001000400000800008000 +00010008000000000000020000000010000000008000100000400004002000000000000000000008010000000000002400000000000001000400000800008000 +00010008000000000000020000000010000000008000100000400004002000000000000000000008010000000000002400000000000001000400000800008000 389 O1C2C(=CC=CC=2)NC1=O -00000000000000000000000080000000000000000000000000008000000000002000000000000000005000000002000000000000020000000002000000000000 -00004000000000000000200080000000400000000000000001008020000000002000000400400000005000000002000000000040020000000002000000000000 -0040400000000000800020008000000040000000000000000100802010100000a000000400408000005000000002000000040040020000000012000000000000 -0040400000000000800020008000000040000000000000000100802010100000a000000400408000005000000002000000040040020000040012000000000000 +00000000000000000000000000000000000002000000000000000000000000002000000000000000005000000002000000000000020000000022000000000000 +00000000000004000200000000000020000006000000000001000000000000002000000000000000005000000002001020000040020000000022000000000000 +000000000008440002004000000000b0000006000000000001000000000000002000040000000040005000000002001020000040020000000022000000000000 +000000000008440002004000000000b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a020000000000000000000020000008000000 -0000000000020100000000000201008000c000c0000800031100381000008009048040022080000001500000000e120400080000000000000120000008000008 -0000000000020100000000000201008000c400c0040800031100381000008009048040022080000011500000040e120400080000000010000120000048000008 +00000008000000020000000002000000000000800000100010000000000010010080400000000000005000000002020000000000000000000000000000000000 +00000008400000020000000002000080080200800010100051000000000010090080402000000000005000004002060000000010004000000000000000020000 +00000008400000020800000002200092080a00800010100051000000100010094080402080000000005400004206060000000010024000000000040000820000 +00000008400080020800000002200092080a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a000004000410002800000100500000000000008001000000000 -8280200200040000008000400100840010000000000200800100800005000000000000010100a000004000610002800000100500000000000008001002000000 -8280200200041000008000400100840010000000000200800100800005000000008000010100a000004000610002800000100500000002000008001002010000 +80802000000400080000000000008000100000000000000000008000010010000000000000000000004000000002000000000400000000000008001000000000 +80802400000400082000004000008000100040000000000001008000018010000000000000004000004000000002000002100400000000000808001000040000 +80802400000400082080004000008000100040000080008001008000818810000000000000004200004100000002008002100402000000000808001000040000 +80802400000400086080004000008000100040000080008001008000818810000000000000004200004100000002008002100402000000000a08001400040020 395 ClCC[NH+](C(COC1=CC=CC=C1)C)CC1=CC=CC=C1.[Cl-] -05000000000000400000000000100000000002000000000000004200000002000000000000000000006000000002000000000000000000000008200000004000 -05104400000000400000004040100000200002008000000001004200000002100000000000000000006000000802002000000200000000040508200000004000 -05104400000000400080004140140001200002008000000001104200000002100080100000000008006000000882002401000200000000040508a00000084000 -05104400000000400080024160140001200002008000000001104240000202100080100020002008006000000882002409000200000000040508a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a000000000000000000000008040810008000000c000050000000000000000010044000000000000000000000200000020008000000000000 +000000000004000a001000000000210010000008040850008000000c000052000004800000000010044412000000000000040130200008020008000000020000 +000020002004004a00100004000021001000000804085000a000000c000052400004820020800010044412400000000001040130200408020008040000020000 +000020006004004a00100004000021041000000804085000a000000c01005240000682202080001004441240000000000104013022060902000804000c020000 397 Cl.N(C1C2C=C3C(=NC=2C=CC=1)C=CC(N(C)C)=C3)(C)C -00000000000000200000020008000040000000000004000000080000001000000000000000400004004000000002000000001000000001000008000000000000 -00000000000000200000020308000040000040000004000000080020001000001004000004400104004400080082000000001000001001000008000000600100 -00002100841000200000020308000041000040000004100000080020001000001004000404400104004400090082002000081080001001000008000800600100 -04002102841000200000020308000841000040000004100000280020003000001004001404400104004400090082002000081280041001000008000800601100 +00080000400000000000020000000000000010000004000000000000001000000000000000400004004000000002000000001000000001000008000020000000 +01080000400002000028020000000000000010000004000000000020401004000100000004400005004000000002000208003000000001200008000020400100 +11080000c00002000028020000100002000010024004000000000020401004000100000004500005004020000002000208003080000409200008000060400100 +11080800c0000200002802000010000a000050024004000020000020401004000100000004500005114020000002000228003080000409a00008000060400100 398 [I-].[I-].[N+]([C@H]1[C@]2(C)C([C@H]3C(CC2)[C@]2(C)[C@H](C[C@H]([N+](C)(C)C)CC2)CC3)CC1)(C)(C)C -00000000000000000000000000801000a00108000000000000000004100000000000000000000002000080004000020000000000000000000000000200000000 -00000002210000010008000000801000a80108000000000004000004100000001002000000000002000080004200020000000244001000000000000200000000 -00000002290000011088000000801000a8010800000400000400000c18000000108200a004000002000081004300024000000246005000000200000200000000 -00000402290000015088000000801000a8010800000400000400200c19000000108200a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c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a0010000000010002008004002000000400810040 400 OC(CC1=CC=C(OC)C=C1)(C1=CC=C(OCCN(CC)CC)C=C1)C1=CC=CC=C1 -00000000000400024000000000001000000000000010000800004000000102000100000000000000006000002002000000000001000001000008000000000000 -00000410040600024000004000001000000000000010000811004004800102020104100000000010006022402002400000000001006001000008000000810000 -002004100c0e00024880814000001000000000040210000811004004801102120104100000000050806022402002401000000001007001000008005000810040 -003004108c0e000248808140000110001000000402104008110040048011021201041004000080d0806022402002401000000001007041000008005000810040 +00000000000400024000000000001000000000080010000800004000000000000100000000000000006000002402000000000001000001000008000000000000 +00000011060600024000004000001080000000080010000811004004800000000100100000000010006022402402400000008001000101000008000000010000 +000000114e0e000240800140000010900800000c001004081100400480000010090010000000001080e022402c024000000080010001010000080090000100c0 +000000114e0e000240800140000010904800000c001204081104400580000010090210000200109080e022402c024000420081010021010000080090010100c0 401 ClC1=CC2N=C3C(=C(NC(CCCN(CC)CC)C)C=2C=C1)C=C(OC)C=C3.Cl.Cl -00000000000400220000000008020000000202000014000800000200001140000100000000000004002000010000000000002000000001000008000000008000 -04000010000400630000000108020000000202000014000800008200001140020104000400000104002000410000040008002141102009000008000002008800 -140000100004006300200001080280000102020000540008000482000011480301040004000003c4002000610000040008002141102009005048008002008800 -140000100224486300200001080291000112022000560008010482002011480301040024000003c4002000610000040008002141102009005048088002008808 +00080000000400020000000200020000000202080014000800000008001040000100000000000004002000000000000000002000000001000008000020008000 +0128001000040002000800020002008000020208001400080000800800104000030080040000000400200840100008000000a000000009000008024820008000 +412810180004040240480002000200800003020a001410080400900800104000030080060400000400204840100009000000a040004009000008124820008000 +412810180024040248480002000280820003020a201410081400900800114000430082060404000400204840100009400000a04000400900000812c820008000 402 FC(F)(F)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)C2)C(=O)NC1=O -00020000000001000000008000000000000000000010000000080000000000a00024000000000000001080000000000800000000000400000422000000000000 -00020000000041000000008040000000000002000010000001088000000000a10024000000001000021080000040000800000001000400000422000000000008 -0002000000004100000100804010000000000200001000000108c000000000a10025000000001010821080000040000880000001010400000422000000000008 -0002000000004100000100804010000001000200001000200108c000000000a10025000000001012821080820040000880000001410400000422000000000008 +00020004000000000000000000000800000000000010000000000000000000200000000000000000001080000000400804000000200400000422020000000000 +00022014000000042000000000000800804012000810000000000000000040200000000000000000001080000000444804000000200400000422020000000000 +000220140020000420000004000008008040121008100010000000000000402000000000400000000010800000004d4804001001200400000422020000000001 +000220140020000420000024008008008840121008100010000000000000c02000000000400000400010800000004d4804001003200400000422020000000001 403 O=C(C1=CC=C(O)C=C1)CC -00000000000000000000000001000002000000000010000000000000000000400000000000000010004000000100000000000000000000000408000000000000 -00000000000000000000800041000202400000000010000000000000000000400000000000000010014000000100020010000000000000040408000000000000 -40000000000000000000800041000202400000000010000000000100000000400000000000000010014030000100020010000000000000050408000000000000 -40000000000000000000800041000202400000000010000000000100000000400000000000000010014030000100020010000000000000050608000000000000 +00000000000000080000000000000002000000000010000000000008000000000000000000000010004000000100000000000000000000000408000000000000 +00000000000010080010000000000002000000000010000000000008000000000000000000000010004802000100020010040000000000000408000000000020 +00000000000010880010000000000002000000000010000040000008000000000000010000000010044802000100020010040000000000000c08000000000020 +00000000000010880010000000000002000000000010000050000008000000000000010000000010044802000100020010040000000000000c08000000000020 404 O[C@@H]([C@H](N)C(O)=O)C 00000000040000000000000000000000000002000001000000000000000000000000000000000010000000000000200080000000000004000000000000000000 -00000000040000000000000000000000000002000001000000000000000000000000000000000010000082000800200080000000000004000000000000000000 -00000000040000000000000000000000000002000001000000000000000000000000000000000010000082000800200080000000000004000000000000000000 -00000000040000000000000000000000000002000001000000000000000000000000000000000010000082000800200080000000000004000000000000000000 +00000000040000000000000000000000000002000001000000000000000000000000000002000010000000000800200080000000000004002000000000000000 +00000000040000000000000000000000000002000001000000000000000000000000000002000010000000000800200080000000000004002000000000000000 +00000000040000000000000000000000000002000001000000000000000000000000000002000010000000000800200080000000000004002000000000000000 405 OC(=O)[C@@H](N)CC1C2C(=CC=CC=2)NC=1 -00000000040000000000000000000000000000000000000000008002010000000000000000000010006000080002200000000000800004000000000010000000 -00000000040000000000000022000000408000000000008001008002010200000000000000000010006040080002200100000000800004000000008010000000 -000000040c000a040000000022400000408200000080008101008002010200000000000000000010006040080002200100000000800004000010008010000800 -000000040c000a040000000022400400408200000080008101008002010200800000000000000010006040080002204100000000800004000010008010000800 +00000000040000000000000000000000000002000000000000000000010000000000000000000011006000008002200000000000800004000000040000000000 +00000000840000000200000001000000008002000000000201000000014000000000000000000011006000008002200000100400820004000000040010000000 +04020004840000000200000009000080008002001000000211000000014000000000000000000011006000108002200000100400820004000000040090000400 +04020004840000000200000009000080008002001000000211000000014000040000000000000011006000108006200000100400860004000000040090000408 406 S(O)(=O)(=O)CC(S)CS 20000080000000000000000000008000000000000000000000000000102000000000000000080000000000000004000000000000000000000000000000100000 @@ -2436,10 +2436,10 @@ S(O)(=O)(=O)CC(S)CS 20000080000000000000000000048000000000000000000000000801502000000000000000080000000000000004000000000000000000000000001000100000 407 ClC1=CC=C(C(CCCC)(CN2N=CN=C2)C#N)C=C1 -00000000000000000000000000000000002000001010000102000000000040000000010000000000004001802080000000002400000000000008000108008000 -00000000200000000000004000000020002000401010000902000000000062000000010000000090004001c020c0400000022400400000000008000108008600 -00000000202400002000004000800020002000401010000902000000010062001000010000000090004011c022c0400000022400400008000008000108008640 -00000000202400402000004000800020002000481010000902000000010062001000210800000090004011c022c04000000224004000080000080001080086c0 +00000000000000000000000000000000000000001010000102000000000040000000010000000000004001802080100000002400000000000008000108008000 +00000000200000000000000000000020000000401010040102000200000062000000010000000092004001c02080501000022400400000000008000108008000 +00000000200400001000000004400020000000401010040102000200010062000000010000000092004001c0208070100002240040000000000804010c0080c0 +00000000200400001000000004400020000000401010040302001200010062000000010000000092004001c2208070100002240040001000000814010c0080c2 408 C1CC1 00000000000000000000000000000000000000000000000000000000000000000080000000000000000000000000000000000000000000000000000000000000 @@ -2479,45 +2479,45 @@ ClC(Cl)(F)C(Cl)(F)F 414 ClC(Cl)(C(Cl)C)C(O)O 00000000000000000000000000000000004402000080000000000000000000000000000000000000000000000000000000000000000004000020000080000000 -00000000401000000000000000000000084402000080000000000000000000000000000000000000000000000000000000000000000004000020000080000000 -00000000401000000000000000000000084402000080000000000000000000000000000000000000000000000000000000000000000004000020000080000000 -00000000401000000000000000000000084402000080000000000000000000000000000000000000000000000000000000000000000004000020000080000000 +00000000400000000000000000040000004402000080000000000000000000000000000000000000000000000000000000000000000004000020000080000000 +00000000400000000000000000040000004402000080000000000000000000000000000000000000000000000000000000000000000004000020000080000000 +00000000400000000000000000040000004402000080000000000000000000000000000000000000000000000000000000000000000004000020000080000000 415 [Br-].O(C1C[N+](C)(C)CCC1)C(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000800000000000002001000100002000000000000008000000000000080000008000010004000002002020000000081000000000008001000000000 -8000000000080000000000400200100018000200000000008100800400000040008010000800001000400080200202000000008100000000000a005000000004 -8000000000080000008000404200100018000204000004028100800400000440008010000800001000400091200242000000008300000000008a005000000004 -8000000000080000008000404200100018010204000004028101800400000440008010000800001000400091240242000000008300000000008a405000080004 +00000000000800000000000002001000100002000000000000008000000010000080000008000010004000002002000000000081000000000008001000000000 +0000000000080000000004400200100010000200000000008100800400001000008010000800001000400080a00200000000008100000000004a005000000004 +0000000000180000008004404200100011000204000004028100800400001000008010000880001000400081a00200000000008900000000004a005400000804 +1000000001181400008004404200100011000204000004028100800400001000008010000880001000400081a00200000000008900000000004a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c0000000420000200000000000000000200220000080 -000000200000020000400220400010000000080000000000000000000000040000200040004000000020c0000002420000202000000000000000200220000080 -000000200000020000400220400010000000080000000000000000000000040000200040004000000020c0000002420000202000000000000000200220000080 +00000000001002000000000000000000000008000000000000000000000000001000000000000000000080000000000000000000000000000000100400000000 +00000000001002000000004000000080000008100000000100000400000000001000000000000000008080000000020000000000000000020000100400000000 +000000000010020000000042000000800000081400000811000004020000000010000000000008000080a0400000020000000000000000020000100401000000 +000000000010020000000042000000800000081400000811000004020000000010000000000008000080a0400000020000000000000000028000100401000000 418 OC1(C[C@@H](O)C(O)[C@H](O)C1)C(O)=O -00000000000000000000000000000000000000000800000000000000000000800000000000000010000000000000400040000000800104020400000000000000 -00200000000000000000000000000000000220000800000000048000000400800000000000000010000000000000400040001000800104020400000000000000 -00200000200000000000000020000000000220000800000000048000000400800000000010000010000000000000400040001000800104020410001000000000 -00200000200000000000000020000000000220000800000000048000000400800000000014000010000000000000400040001000800104020410001000000000 +00000000000000000000000000000000000000000800000000000000040000000000000000000010000000000000400000000000800104020400000000000000 +00000000000008000000000000000000000400000800000000080000040000000200000000000010000000000000400000000000800104020401000000000000 +00001000000008000000008000000000000400000800000000080000040000000200002000000010000000000000400000000000800184020401000000000000 +00081000000008000000008000000000000400000800000000080000040000000200002000000010000000000000400000000000800184020401000000000000 419 OC1(CCCCC1)C#C 10000000000000004000000000000000000000000000000000000004000000000080000000000000000000000000000000000000000100000100000000000000 1110000000000000c000000000000010000000020000000000000004000000000080000000000000000000000000000000000000000100000100000000000000 -1110000040000000c000000000000010000000020000000000000004000000000080000080000000000000000200000000000000000100000100000000000000 -1110000040000000c000000000000010000000020000000000000004000000000080000080000000000000000200000000000000000100000100000000000000 +1110000040000000c000000000000010000000020200000000000004000000000080000080000000000000000000000000000000000100000100000000000000 +1110000040000000c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c000010008000000000009000040000480810000000000000000060000068018008000000000020800210000040000002000001000000000000000000 421 BrCC(C)C 00000000000000000000000000204000000002000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000 @@ -2533,135 +2533,135 @@ O=C(C)C=C 423 ClC(OC)=O 00000000000400000000000000000000000000000000000002000000000001000000000000000010000000000000000000000000000000000000000080000000 -00000000000400000000000000000000000000000000000002000000000001000000000000000010000000000000000000000000080000000000000080000000 -00000000000400000000000000000000000000000000000002000000000001000000000000000010000000000000000000000000080000000000000080000000 -00000000000400000000000000000000000000000000000002000000000001000000000000000010000000000000000000000000080000000000000080000000 +00000000000400000000000000000000000000000000000002000000000001000000000000000010000000040000000000000000000000000000000080000000 +00000000000400000000000000000000000000000000000002000000000001000000000000000010000000040000000000000000000000000000000080000000 +00000000000400000000000000000000000000000000000002000000000001000000000000000010000000040000000000000000000000000000000080000000 424 OC(=O)[C@]1(C2[C@]([C@@H]3C(CC2)=CC(C(C)C)=CC3)(C)CCC1)C -00008200000000000000000000004000800002000012001000000004000000000080000000000010001000000000020000008100800005000000000000000000 -0000820000404000004000000000442080000200001200100010200402400000009400000050001000100000000002000100c100800805000000000000000000 -0100830000426100004100000000442084000200001200100010200402404000009402100050001000140000004002000100c100800805000000080000000000 -8100930000426500004100000000442084000a00001210100010208402404000009402300050001000140000804002000100c1008008050000000c0000000000 +00008040001000000000000000000000800002000000000000000004000010000880000000000010001000004000000000008001800105000000000000000000 +00008040001000000000000000000000a00003008001000000000004400010000890080000000010003004004000002000818001800105000000005004000000 +00008040001000000400080000002000a00003008005080000000004400018400890480000008010003004004000102000818001800105000000105004000040 +00008040015000000400080000002000a00003008015080000000004400018400890580000208010003004024000102000818001804105000000105004080040 425 ClC1=CC(C(C2=CC(Cl)=C(O)C(Cl)=C2)(C)C)=CC(Cl)=C1O 00000000000000000000000000008000000000000000000000400004200000000000000000000000000000002000000400000000000001000400000000008000 -00001000000000200000000000008000000000008000000000400004200000020000000000000000000000002040000400000000000001000400000000018000 -00001000000000200000000100008000000000008000080000400004200000020000000100000000002000002140000400000000000401000400000000018000 -00001000000000200000000100008000000080008000080000400204200000020000800100002000002000002140000400000000000401000400000000018000 +00001000000000000000000000008000000000008000000000400004240000020000000000000000000000002000000400000000000001000400000000038000 +00001004000000000000000000008008000000008000000000400004240000020000000000080000000000002000010400000000000001000420004000038000 +000110040000000000000000000080080000000080000000004000042400000a0000000000080000000000002080010400000000000001000420005000038000 426 ClC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1 -00000004000104000000000000008000000000000000200000000000000000000000000000800000004010000000000000000000000000000088020000008000 -00000004000144000002800000028000000000000000200000000000004000000001000000800000024810800000080001000000008000000088020001008100 -00000404000144000002800000028000000000000000200000000000006000000001000000800084026890800200080001010000008000000088020001048100 -000004040001440001028000000280000000000400002000000004000060000000010000008008840268908002000c0001110000008000000088020001048100 +00000004000004000000000000008000000000000000200000000000000000000000080000800000004010000000000000000000000000000088020000008000 +00000004000004000002000000028000000000100000200000000000004000000001880000800000024010800000080001000000008000000088020003008100 +00000004000004000002000000028000020000100000200000000000046000000001880000800084426010800000080001090000208000000088020003008100 +00000004100004800002000000028008020000100000200000000000046000000001880440800084426010800000080001092000208000000088020003008100 427 S(=O)(=O)(NN)C1=CC=C(OC2=CC=C(S(=O)(=O)NN)C=C2)C=C1 -00000000000100000000000000008000000000020000000000000000800000000000000000800000006000000000000000000000000000000008000000000010 -01000010000100000000000000008000100000020000000000000000800000000001000000800008026800400000000000000000000000040008000000000010 -01000050000100000000000001008001100000020000000000000000c00000000001000000801008026800400000000000000000000000040008000000080010 -01000050000100000000000401008001100000020000000000000000c00000000001800000801008026800600000000000020000000000040008000000080010 +00000000000000000000000000008000000000020000000000000000800000000000080000800000006000000000000000000000000000000008000000000010 +0000001000000000000000000000800010000002000000000100000080000000000108000080000002e000400000000000000000020000000008000002000010 +0000009040000000000000000000800010000002000000000100000080000000000108000080080002e100400000000100000000020000000008000002000010 +0000009040000000000000000020880030000002000008000100000080000000000108000080080002e100400000000100000000020000000008000002040010 428 S(O)(=O)(=O)C1C([N+]([O-])=O)=CC=CC=1 00000000200000000000000000008001000000000000000000020008002000000000000000000002004000000002000000000020000000000000000000000000 00000000a00020000000080000008001000000000000000001020108002000000020000000000002005000000002000000000020000000000000000000000000 -01000000a00020000000080000008003000000000000000001020108002000000020000000000003005040000002010000000020000000000000000000000000 -01000000a00020000000080000008003000000000000000001020108002000000020000000000003005040000002010000000020000000000000000000000000 +01000000a00020000000080000008003000000000000000001220108002000000020000000000002005040000002010000000020000000000000000000000000 +01000000a00020000000080000008003000000000000000001220108002000000020000000000002005040000002010000000020000000000000000000000000 429 ClC1=C2C(C(=O)C3C(C2=O)=CC=CC=3)=C(NC(=O)C2=CC=CC=C2)C=C1 -00000000000000000000000001020000008000000000000020000000010000000000000000000010005000000002000400000000000000000108000000008000 -0080000000000004000000400502000002800000000040002100000001000000100000040040001000500001000200040004000000000000010800000004c000 -0080000600000004068000400502000002800200020040006300000001000000100000051040003000500021000200040014200000000008010800000004c000 -0080406600000004068000400502040002800200020040006304208101000000100802151040003000500021000200040014200000000008010800000024c000 +00008000000000080000000000020000000000000000000020000000010000000000000000000010005000000002000400000000000000000108000000008000 +0000800000000008080000400002000002800000000000002100000001801000100000040000003000500000000300044000000000000000810800000004c000 +00008004000008080a8000402002000002810000008000006100000001801000100000040400003000520060000304044400000000000408810800000004c000 +08008204002008080a8000402002000002810000008000006100002001801000108000040400023002520060000304044400010004000408818800020044c000 430 O=C1C2C3=C(C=CC=2)C=CC=C3C2C1=CC=CC=2 00000000000000000000000000020000000000000000000020000000010000000000000000000000005000000002000000000000000200000008000000000000 -0000000000000000000400000003000000800000000020002100000001000000000000000c000000005000000002000000000000000200000008001004004000 -00000004000000000004002000030000008020000020a0026100000001000104000000000c00000000500000800200000000000000020000000820100400c400 -00000404000000000004002000030000008020020020a0026104000001000104010000000c00000001500000800200404000020000020000000820100400c400 +00000000000000000004000000030000008000000000210021000000010000000000000004000000005000000002000000000000000200000008001004004000 +00000004000000040004002000030020008010000000210261000000010001040000000004000000005000028002000000000000000200000008201004004400 +00000204000080040004002000030020008010020000210361040000210001040000000004000000005000038002000000000000000200001008201004004400 431 S(O)(=O)(=O)C1C2=C(C(=O)C3C(C2=O)=CC=CC=3)C=CC=1 -00000000200000000000000008028001000000000000000020000000012000000000000000000000005000000002000000000000000000000008000000000000 -00000006a00000000000000008028001008000000000000021000000012000001020000004000000005000000002000000000000010800000008002000004000 -00000006a0000000000000001822800100800000000000026101000001204000102000100400000000500000000200000000000001080008001c002000004000 -00000006a0000000000000001822800100800000000000026101004001204000102000104400000000500000001200044000000001080008001c012004004000 +00080000200000000000000000028001000000000000000020000000012000000000000000000000005000000002000000000000000000000008000000000000 +00080000a00000000000000000028001008000000000000021000000012000001020000004000000005008000082000000000000000000400008002000004100 +00080004a00100080000000080028001008000000000000061200000012000001020001004000000005008400082000000000004000000480008002000024108 +00080004a00300080000000080028401008000000000000061a00000012800001020001004000000005008400082000000020104000000480008002000024108 432 [N+](C1=CC=C(C(C2=CC=C(N(C)C)C=C2)=C2C=CC(=[N+](C)C)C=C2)C=C1)(C)(C)C |c:19,t:15| -00200000000000000000020001001000004000000000000000080000110000000000000000000000004000000000000000005002000000000008000000000100 -00208082000010000000020001001200214000000080000000080020110000001004000000100000004000004200000000005002000000040008100000100100 -10228082000010000100060001001200214000000080000000080020110080001004000000110000004000004600800000025002008000040008100000100104 -182280a2008010000180460001001200215000000080000000080220114080001004000000110000004000004600800000025002008000050008100000100114 +00200000000000080000020000001000004010000000000000000000110000000000000000000000004000000000000000005002000000000008000000000100 +00208082000000080030020000001000214050002080000000000000110000000000800000100000004002000200000000005002000000200008100000100100 +102080820400000800300600000010002140500020a00000000000001100c0000000800000100100204002000280800000005092000000200008100000100100 +102080820400000800300600000410002140500820a00000004000101100c0001000808000100100204002000280800000005492002000200008100000100110 433 OC1CC2CCC3C4C(C(CC4)C(CCC(C(C)C)CC)C)(C)CCC3C2(C)CC1 -0000000000000000200002000000000280010a0000100010000000040000000000000000000000000000c0014000020180000000000000000400000200000000 -0000000080000000a00002000000000288010a0000100010040040040000000010250000000000000800c00144a1820180000004001000000400400201000001 -0040000080000008a00002000000000288010a0000100210044840440000000410a50008040002000800c00144a1820180004004081000000400601281010801 -0058008080000018a00002000000000288090a0000100610044844444000000410a50088040002000800c80144a1820180044004083000000400601281010821 +0000000000000000200002000000000280010200081000000000000c0000100010000000000000000000c0004000000080000000000100000400000000000000 +0000000020000080600006080000240280010200081001010000000c0010100410800000001012000100c0004480000080100000080100000400000000000000 +0001800020000080600006080000241280014200081001010000000c0050100410800100005012040120c00044800000b0305001080100000480000000010200 +0001800020000080600007080800241b80014200089001011020002c0150500411800100005012040120c00044800800b0305001080100000480010000210202 434 O[C@H](CN1C2=C(C=C(C(=C2)C)C)N=C2C(=O)NC(=O)N=C12)[C@@H](O)[C@@H](O)CO -00000000000000000000008000000040000000800200000004800010001000000028000000000004001200000400000000000004000005000022000000000000 -00000040400000000000408000000040200001800200008404800010801800000028000000000004001210000c00000080001084000005000122604000000000 -02000040400000080000408000000042200001800205008404802010901800000028000000000005001210000c000000c000108c00010d000122e04008001001 -02000340400000490000408200080042200001800205008404802010901800000028000000000005001210000c002000c000108c00014d800122e04088001001 +0000000c000000000000000010000040000000800200000004000000001000000028000000000004001200000400000000000004000005000022000000000000 +0000000c000000000001000810000040000101800200000404000000801000800028000000000084011600000400080000000004001407000122400000000000 +0880000c110000000005000910000440000111800204000404000080901000800028000100008084013600000400080000000004001407020162400000000000 +4880000c110000000005000b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a80020004000000000000141080000001000000000002000010080000108008040008004408141448040000000a2000000020000000605200008200000100080 +a800300040020000000001410c0000001000000000002400010080000108038040008004408151448040010000a2000010020000000605200008200000100080 436 S(O)(=O)(=O)C1C2C(=CC=CC=2)C(N)=CC=1 00000000200004000000000000008001000000000000000000000000012000000000000000000000004000000002000000000000000000040000000000000000 00010000200004000000000000008001008200000000400001000000012000000021000000000000004000000002000800000000000000040008000000000000 -00010006200004000000000000008001008200000000400001000000012000000021100000000000004000001002000880000000000000040288000100000040 -00010006200004200000000000008001008200004000400001000000012000000021100000000000004000001002000880000000000000040288000100000040 +00010006200004000000000000008001008200000000400101000000012000000021100000000000004000001002000880000000000000040288000100000000 +00010006200004000000000000008001008200004000400101000000012080000021100000000000004000001002000880000000000000040288000100000000 437 IC1C(NC(=O)C)=C(I)C=C(I)C=1C(O)=O -00000000000001000000000000000020000082010001000000000200000000000000000000000010000000080000000000000000000005000100000100000000 -000000008000010000000000000000200000c2010001000000000200000000000280000000000010004000080020000800040000000005000100200100000000 -000000008000010000000020000000200020c2010001000000008200000040000280008000000010004000080030000800040000000005000100204100000000 -000000008000010000000020000000210020c2810001000000008200000040000280008000000010004000080030000800040000000005000100204100040000 +00000000000001000000000200000020000082010001000000000000000000000000000000000010000000080000000000000000000005000100000100000000 +00100200000001000000000200000020000082010001000000000000000000000280000000000010000000080000000800040000000005008100200100002000 +00100200000101000000000600000020000082010001000000000000004001008280000000000010000000080000000800840004000005008100200100002000 +00100200000101000000000600000020000082010001000200000000004001008280000020000010000000080000000800840004000005008100200140002000 438 O=C(NC1C=C(C)C=CC=1)C1C(C(O)=O)=CC=CC=1 -00000200000000800000000000000000008000010200000004000000000000000000000000000010004000000002000000000000000005000108000000000000 -00000200000000800000000000002200008000010208000005000000000000000004000004400010006504000002000010000000000005000108000000000000 -0000020000802080200040080000220080800001020824001500000000200100000400000440001000650400000a000010000000000005000108000000000000 -0000820000802080200040080000220080800001020a24001500000000200100000400000440001000650400000a000010000000000c05000108000000000000 +00008200000000800000000000000000000000010200000004000000000000000000000000000010004000000002000000000000000005000108000000000000 +00008200000000800000000000000200000000010208000005000000000001000008000004000010006104000002000010000000000005000108000000080000 +00008200000020800080000800000200000000010208220005000000002001010088000004040010106104000002000010000200000005000108020000080000 +00008200000020800080000800000200000000010208220005000000003001010088000004040010106104002002000030000210000005000108020000080000 439 O=NN(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000000000000000000000000000000000000080080000000000000400000000000004000000002000000000000400000000008000000000000 -00000000000000000200004000000008000000008000000021080080000000000100400000000000004000000002000000000000400000000008000000000000 -000000800000000002800040000100080000000080000000210800c0000020000100400000000000004000000002000000000000400000000008000000000000 -100000800000000002800040000100080000000080000000210800c000002000010040000000000000c000000002000000000000400000000008000000000000 +00000000000000000100000000000000000010000000000000000080000000000000400000000000004000000002000000000000000000000008000000000000 +00000000000001000900004000000000000010000000000001000080000200000000400000000000004000080002000000000000080000000008000000000000 +00000000000001000980004000000000040010000000000001040080000200000000400800000000004000080002000000000000080000000008000000000080 +00000000000001000980004000000000040010000000000001041080000280000000400800000000004000080002000000000000080000000008000000000080 440 C1C2C(=CC=CC=2)C2C1=CC=CC=2 -00000000000000000000000000000000004000000000000000000000010000000000000000000000404000000002000000000000000000000000000000000000 -0000000000000000000000000000000000c000000004000001000000010020000000002000000000404000000002000000040000000000000000000000000000 -00000004000000000008c0040000000000c001000004000001000000010020000000002000000000404000000002000000040080000000000000000000000000 -00000004000000000008c0040000000000c001000004000001000000010020000008002000000000404000000002000000040080000000008000000000000000 +00000000000000000000000000000000004000000000000000000000010000000000000000000000004040000002000000000000000000000000000000000000 +0000000000000000000000000000000000c000000008000001000000010000002000004000000000004040000002000000040000000000000000000000000000 +0000000400000000000000040000000004c000000008000001000000010000002008004010200000004040000002008000040000000000000000000000000000 +0000000400000000000000040000000004c000000008000001000000010000002008004010200000084040000002008000040002000000000000000000000000 441 S1[C@H]2N(C(=O)[C@H]2NC(=O)COC2=CC=CC=C2)[C@@H](C(O)=O)C1(C)C -00400000000000000000000010000000800000100000000001000000800002000000000000000010007000000102200000000000000004081008000000000401 -004004000000200000800040100000008000001000000000010000188000221000000000800000100070002001022001000000000001040c1008800080400401 -004004000020e00000800442100000008000001400000000018100188000221000021000800000180070002001022005000020000001040c9008800080400401 -004004001420e00000800442100000008000001400000000018100188000221000021000800000180070002021022005020020000001040c9888800880400481 +00000000020000000000000050000000800000100000000000000000800000000000000000000010007000000502000000000000800004080008000000000411 +020000010200000080000040500000008000001800000000010000008000011000010000040000100470002085020000000008008001060c0008000000000411 +02000005020000008080004050080000a0000018000000000100000080000110800120000480001004700020852200040000880880010e0d0008000000000c11 +12000005020000108080004050080000a0400018802000000100000080000110800120000490001004700028852200040000880880410e0d0008000000000c11 442 C1([C@H]2[C@@H](C(CCC=C(CC2)C)=C)C1)(C)C -00008000001000000000000000000000820000000202000000000000020000000080010000000000040000000080020000000000000000020000000000000000 -00018000801000000000000000000000820000000202000000001008020000000080010008000000048000000080020000000040000020020000020000400004 -000180008010000000000002000000008200008002020000000010080280000000810100084000002c8000000080020000000040000020030000120000400004 -000180008012000000000002000000008200008002020000400010080280000000810100084020002c8000010080020000200040100220030000120080400004 +00008000001200000000000000000000800000000200000000000000000010021080000000000000000000004080000000000000000000020000000000000000 +0040800200120000400021010000000080000000020000000000000000001002108000000000000000000000c080000040000000000000020000000000200004 +8040801200120000400021010000000080000080020000000000400000001102108000100000000000000400c4c0000040000000000200020000000000200004 +a040801201320000400021010001000080000080020000000000400000001102108004180000000000000400c4c0000040000000000200020000000000200004 443 ClC1=C(Cl)C(Cl)=C([O-])C(Cl)=C1Cl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c00250000060100040110040120010800000400201000000000000004000001400800000409000 444 S1C=C(C(O)=O)C=C1 -00000000000000000000000001000000000000010000000000000000000000000000000000040010000000000000000000040000100004000008000000000000 -00000000000000000100800081000000000008010000000000000000000000000000000000040010100000000000000000041000100004000008000000000000 -00000000000000000100800081000000000008110000000000000000000000000000000000040010100000000000000000049000100004000008000000000000 -00000000000000000100800081000000000008110000000000000000000000000000000000040010100000000000000000049000100004000008000000000000 +00000000000000080000000000000000000000010000000000000000000000000000000000040010000000000000000000040000100004000008000000000000 +000000000000000801000000004000000000000100000000000010000000000000000000000c0010100000000000000008040000100004000008000000000000 +000000000040000801000002004000000000000100000000000010000000000000000000000c0010100000000000000008040000100004000008000000000000 +000000000040000801000002004000000000000100000000000010000000000000000000000c0010100000000000000008040000100004000008000000000000 445 ClC1=C(S(O)(=O)=O)C=C(N)C=C1 00000000200004000000000000008000000000000000000000000000002000000000200000000000000000000000000400000000000001000088000000008000 @@ -2670,136 +2670,136 @@ ClC1=C(S(O)(=O)=O)C=C(N)C=C1 10000080200104000002000000008000000040000001400000100000202000000000200000000000000000000002000400000000000001000188000200008000 446 IC1=C(C(O)=O)C=C(I)C=C1I -00000000000000002000000000000020000080010000000000000000000000000000000000000010000000000000400000000000000005000000000100000000 -00000008000000002000000000000020020080010020080000000000000000000004000000000010000000000000400000800000000005010000000100000000 -00000008000000202000000000000220020080010020080000000000000000000004000000000110000000000000400000800020020005010000000100001000 -00000008000000202000000000000220020080010020080000000000000000000004000000000110000000000000400000800020020005010000000100001000 +00000000010000000000000000000020000080010000000000000000000000000000000000000010000000000000400000000000000005000000000100000000 +00000001010000200000000004000020000080010020000000000000000000000000000000000010000000000014400000000000000005010000000100000000 +0000000101000020000000000400402000008001002a000000000000010000000000000000000010008000000014400000000000000005010000000100000000 +0000000101000020000000000400402000008001002a000000000000010000000000000000000010008000000014400000000000000005010000000100000000 447 O(CCCCCCCCCC)C(=O)C1C(C(OCCCC)=O)=CC=CC=1 -00000080000000000000000000001000000000000010000004000000000040004000010000000010004000000002000000000000000000000000000000000000 -00000080000000400000000000001200240000000010000025000008000060004000010000000010804000000202000000000000000000000040000000000000 -00080080000820400040000000005200240000000010000025800008000460004000010000020010804000000212000000000000808400000060000000000000 -0008008000082040084000000000520034400000001000002580042800046880420001000002001080400040821200020000000080c400000060000000000000 +00000000000000000000000000001000000000000010000004000000000040000000010000000010004004000002000000000000000000000000000000000000 +01000002000000000000000000001200040000000010000035000000000060000000010000000010804004000202000000000000000000000400000000000000 +01000002000020000040000000241200041000000010000035800800000060000000010000020010804404000202000000000001000000000400000010400000 +01000002000020000040080000241200041800000410000835c0082000006010000001000002001280c404400202000000000001040000000400000110400000 448 [O-][N+](=O)C1=C(N)C=CC(C)=C1 -00000000000004800000000000000000000000000200000000020008000000000000000000000002000000000000000000000000000021020008000000000000 -00000000000004800000000000000000000000002a08000000020008000000000040000000000002000000000000000010000000000021820008000000000000 -00000000000004800000000000000002000001002a0800000082000800010000004000000000000200000000000000001000000000002182000a000000000000 -00000000000004800000000000000002000001002a0800000082000800010000004000000000000200000000000000001000000000002182000a000000000000 +00000000000004800000000000000000000000000200000000020008000000000000000000000002000000000000000000000000000021000008000000000000 +00000000000004800000200000000000000000000208000000420008000000000040000000000002000000000000000010000000000021000008000000000400 +00000000002404800400200000008000000000000208000000c20008000000000040000000000002000000000000000010000000000021000008000000000400 +00000000002404800400200000008000000000000208000000c20008000000000040000000000002000000000000000010000000000021000008000000000400 449 NCC1C(C)=CC=CC=1 -00000004000000100000000000000040000000000200000000000000000000000000000000000000004000080002000000000000000000000000000000000000 -00000004002000100000000000000040000000200200000001000000000000000004000000000004004000080002000000000000000000000000000000100000 -00000004002000100000000000000840000000200200000001000000000000000804000000000004004000080002000000000000000004000000000000900000 -00000004002000100000000000000840000000200200000001000000000000000804000000000004004000080002000000000000000004000000000000900000 +00000004000000100000000000000040000000000200000000000000000000000000000000000001004000000002000000000000000000000000000000000000 +00004004002000100000000000000040000000000200000011000000800000000000000000000001004000000002000000000000000000000000002000000000 +00004004002000100000000000000040001000100200000011000000800000000000000000000001004000000002000000000000000004000000002000000040 +00004004002000100000000000000040001000100200000011000000800000000000000000000001004000000002000000000000000004000000002000000040 450 S(O)(=O)(=O)C1C=C2C(C(O)=CC(S(O)(=O)=O)=C2)=C(N)C=1 -00000000200004000000000000008040000000000000000020000000002020000000000000800000000000000000000000000000000021000400000000000000 -0000000020080400000404000000a040000000000000000020040000003020010000000400800000000000000004000000000000000021400400000000000000 -0000000020080400000404004000a040000000022000000020040000003020210000200401800000000020001004000400000000000021400400000000000000 -0000000020081400000404004000a040080000062000000020040000003020210000200403800000800020001004000400000020020021400400000000000000 +00000000600004000000000000008000000000000000000020000000002020000000000000800000000000000000000000000000000021000400000000000000 +80000020600004040000040000008000000000000002000020040000003022000000000000800000000000000004000000400000000021000400000000000000 +80000020600005040000240010008000000000020002100020040000003022000000100000800000000000000004000000402000000021000400000000000000 +80002021e00005040000240010008000000000020002100020440000103022020000100000800000000000000004004000402000000021000400200000000400 451 BrC1C(O)=C(C=O)C=C(Br)C=1 00000000000008000000000000000000020020000000000000000004000000000000000000004000000080000000000000080000000001000400000000000000 -00000000000008000000100000000000020020000001000000000004080008000004000000004400000080000000000000080000000001000400000000000000 -01000000000008000000108000000000020020000001000000000004080008000044000000104400000080000000000040080000000001002400000000000000 -01000000000008000000108000000000020020000001000000000004080008000044000000104400000080000000000040080000000001002400000000000000 +00000000000008000000100000004000020020000001000000000004000000000004000000004400000080000000000000080000000021000400000000000000 +00000000000008000000100000044000020020000001100000000004000000000144000000004400000080004000000000080000000021002400000000000000 +00000000000008000000100000044000020020000001100000000004000000000144000000004400000080004000000000080000000021002400000000000000 452 OC1=C(CO)C=C(C)C=C1CO -00000000000000800000000000000000000000000200001000000004000000000000000000000000000000080000000000000000000401000420000000000000 -00000000000000a00000000180000000000000000600001000000004000000000000000000000000040080090000000000000000000405000420000000000000 -00000000000000a80100000180004000000000000600001000000004010000000000000000000000040080090001000000000000000405000420004000000000 -00000000000000a80100000180004000000000000600001000000004010000000000000000000000040080090001000000000000000405000420004400000000 +00000000000000800000000000000000000000000200001000000004000000000000000000000001000000000000000000000000000401000420000000000000 +00000000000000e00000000000000000000000010600001000000004000000000000008000002001000000000000000000000000000405000420000000000200 +00010000000000e00000000000000000000000012600001080000004000000000010008000002001010000000020000000000000000405000420000000000200 +00010000000000e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c11040000008000000000000000001000400000120000000000400008080000400001000000000010005000008800000080000 -00000002002420000820000000c11040000008000000000000000001000400000128000000000400008080000400001000000800010005008008800000080080 +00000000400400000800000000000000000000000000000000000001000000000100000000000400008080000000000000000000000001000008000000000000 +01000000400420000800000000000000000008000000000000000001000000000120000000000400008080000480001000000800000001000008800000000000 +01000000402420400860000000000000000008000000000000000001010000000120000000000400008080000480001000020800000001000008800000000000 +01000000402420400860000000000000008008000000800000000001010000000120000000000400008080000480001000020a00000001000008800000000001 455 S1C2C(C=C/C(=[N+](\C)/C)/C=2)=NC2=C1C=C(N)C(=C2)C -00000000000004200000000000000040004000000200000200000000001000000000000000000004000000000000020000004000000001240008000000000100 -040000000000042000000001000000c0004010000200020200140000001000000000000000000104000000000200022000004000000001240108180000000100 -040000000000042000000001001000c400441000020482020014001000100800800000000000212400000000028002200000c104000001240108180000000100 -040000020000042008000001001000c404441000020482021014481000100908800000200000212400000000028002200000c104000005240108180400000100 +00000000000004020000000000000040004000000200000000000000001000000000000000000004000000000000020000004000000001240008000020000100 +050000000000060200000000000000c0004010000200000000100000001000200100000000080004000000000200020000004000000001240108180020008100 +450000000000060200000000000000c410401400021400000410000800100020010000000008000400000008030002400400c000000001240108181020008100 +450000000000460200000000000000c410501402821400000610000800120020010000000008000405000008030002400404c000000401240308181020008100 456 N1=C2C(C=CC(N)=C2)=CC2=C1C=C(N)C=C2 -00000000000004200000000000000040000000000000000000000000001000000000000000000004000000000000000000000000000201000088000000000000 -20000000000004200002000100000040100000000000000100100000001000000000830000080004000000000000000000000000010201000088000000800000 -20000008000004200402000100404040100020000004000100100000001000000000830000080004000000000000000004000202010241010088000000c00000 -20000008000004200402000100404240100020000004000108100000001000000001838000080004000000000000000004040202010241010088003000c10000 +00000000400004000000000000000000000000000000000000000000001000000000000000000004000000000000000000000000000201000088000020000000 +01000000401004000002000000000000000000000000000100100000001000000000830000000004000000000080000000000200000201400088000020000400 +01200000401004604002000000000000000020000080008300100000081000000000830000000004000020000080000044000200000201400088000020400400 +2120000040100c604002000000000002000020000080008300100040081000000008830000000004000120000280000044000200000201400088000060400400 457 [O-][N+](=O)C1=CC=C(C2=CC=CC=C2)C=C1 -00000000000000000000000000000040000000000000000000020008000000000000000000000002004000000002000000000000000000000008080000000000 -00000400002000000000004000000040008000000000000001020108000000000000080000000042004000000002000000000000010040000008080010000000 -0002040000200000008000400000004008800000000000000102010800000040000028000000404200c000000002000000000000010040000008080010000002 -0002040000200000008000400000004008800000020000000102010800000140000028000400404200c000020002000000000000010040000008080010000002 +00000000400000000000000000000000000000000000000000020008080000000000000000000002004000000002000000000000000000000008000000000000 +00000000400080000000004000000000000000000000000021020008080010000020000000000002004000000083000000000040000000000008200080000000 +00000000400080000088004000040000000000000000020021220008080010000020000000000002004000080083000000000040000080000008200084000000 +00000100400080000088004000040000000100000000020021220008080010000020002000000002004000080083000000000040000080000008200884000000 458 O(C1=CC2C(=CC=CC=2)C=C1)CC -00000000000002000000000000000040000000000010000000000000000002000000000000000000006000000002000000000000000001000008000000000000 -00000410002002000000000000001040000000000010000001000000000402000000000000000000006000000002000000000200010001000208001000000000 -00000410012002000000000000001040000000000010000001000000000402000800000000000010006000020102800000002200010001800208001000000001 -00000410012002000000000000001040000000000010000001000000400402000800000000000010006000020102800000002200010001800208001000200001 +00000000400002000000000000000000000000000010000000000000000000000000000000000000006000000402000000000000000001000008000000000000 +00040010400002000000000100000000000000000010000001000000000000000000000000000000006000080482000000000040000801000008200000080000 +00042010400002000100000100000000000000000010000009000000000000000040000000800000006001080482000000000040000801000008200000080004 +00042010400002000100000100000000020000000010000009000000000002000040000000800000006021080482000000000040000801020008200000080004 459 O(C1C=C(C)C=CC=1O)C 00000000000400800000000000000000000000000200000000000000000000000100000000000400200000000000000000000000000001000408000000000000 -00400000000400800000000000000000000400000200000000000000000000000140000000000400200000000000001010000000001001000408000040000000 -00440000000400800000000000004000000400000200000000000000000000000140000000100400200000000000001812000000001001000408000040000000 -00440000000400800000000000004000000400000200000000000000000000000140000000100400200000000000001812000000001001000408000040000000 +00000004000400800000000000000000000400000200000000000000000000000140000000000400200000000000001010000000001001000408000040000000 +00040004000400800000000000000000040400000200000000000000000002000140000000000400200000001000001012000000001001000408000040000000 +00040004000400800000000000000000040400000200000000000000000002000140000000000400200000001000001012000000001001000408000040000000 460 S1C2=NC3C(N=C2SC1=S)=CC=CC=3 -00400000000200000000000000000001000000000000000000000000001000000000000000000000004000000002020000000080000000000000000000000000 -20400000000200000000000000000001000000000000000003000000001000000000001000000000804000000002020000000080000000240000000000000000 -20400000000200000004004000000001000000080000000003000000001000000000001000000000807000000042020000000090000000240000000000000000 -20400000000200000004004000000401000000080100000003000000001000000000001000000004807000000842020000000090000000240000000000000000 +00000000000200000000000000000000000000000000000000000000001000000000000000000000004000000202020000000080000000000000000000000002 +20000000000200000000000000000000000000000000000081000000001000000000010004200000004000200202020000000080000000000000000000000002 +20000000000200000000000000000000008000000000400081000000001000000000010004300000004000200202020000000088001000000000002000001002 +20000000000200000008000000000000008000000010400081000020001000000000010004300000004000200202020000000088001000000000002000001002 461 O(CCC)C(=O)C1=CC=C(O)C=C1 -00000080000000000000000001001000000000000010000000000000000000004000010000000010004000000100000000000000000000000408000000000000 -000000800000000000000000010012000000000000100000000000080000000040000100000000100140000c0100020018000000000000040408000000000000 -400000800000000000000000010012000200000000100000000000080000000040000100000800100140000c0100030018000000000010050408000000000200 -400000800000000000000000010012000200000000100000000000080000000040000100000800100140000c0100030018000000000011050408100000400200 +00000000000000080000000000001000000000000010000000000000000000000000010000000010004004000100000000000000000000000408000000000000 +01000000000000080010000000001000000000000010000000000000000000000000010000000010004806000100020018000000000080000408000000001000 +01000000000000880010000000001020000000000010000040000000000400000004010000000010004806000100020018000000000080000408000000001000 +010000100200008800100000000010a0000000000010000040000000000c00000004010000000010004806000100020018000000000080000408000000001000 462 O(CC1=CC=CC=C1)C(=O)C1C=CC=NC=1 -00000080000000000000000001000000000000001000000000004080000000004000000000010010004000000002000000000000000000000008000000000002 -00020080000000000000014001000001280010801000000001005080000400004000000000010010004000010002000008000000000000000108000000000002 -00020080000000000080014801000001280010801001000001005080001400006000020400010010004008010002100009000000000000000108000000000002 -0002008000000000008001480100001128001080100100000100508000140000600002040001001000400a010002100009000400000004000108040000000002 +00100000000000080000000000000000000000001000000000004080000000000000000000010010004004000002000000000000000000000008000000000000 +00100000200000080000014000000000200010001000000001005088008000000000100000010010004004020002000000000000000000000108000008001000 +00102000200008080080016000000000200010101000400001005088008002004000120000010010004004020002000001000000000000000108000808001000 +00102000200008080080056000000000600010101000400001005088008002104000120000010010004004020002000001000000000000000108004808001010 463 ClC1=CC(C)=C(OCCCC(O)=O)C=C1 -00002000100000000000000000001000000001000200000000000000000042000000000000000410000000000000000000002000000005000008000000008000 -020020001000000000000000000010400000010002000000100000000000420000000004000004100000004000100000000020000000050200081a0000009000 -02002000120000000004000000001040000001000200000010000001000042000000000400000410000000400010020000002800c000050600081a0008009000 -02002000122000000004002000001040000401000200000010000001004042000000000400000410000000400010020000002800c000050600083a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c008000000010008000541000000060000400010000000000800014000200000040000000000000000120000000000000 -0040010000002000000010090000000c008004000010008000d41000200460008400010000020000800014000200000040000000000000000128000000000000 -0040010000002000000410190001000c008004000010009000d41000280460808400010000020000c04014400200000240000000000000000128000000000000 +00000000000000000000000000000000028000000018100000400000000840000000010000000000000005000000000000000000000000000020000000000000 +00000000000000001800000001000000028000000018102000400000000860000000010000000010800005000200000000008000080000020020000000000000 +00000000000000001900100001200100038000000018102000c000000008e0000000011000020010800005000220000000408000080000020020000000000000 +00000000000000009900100001200100038002000018102000c000200808e0100000011000020010800005400220000400408000080000820021000000000000 465 ClC1C(C)=CC=CC=1 00000000000000000000000000000040000000000200000000400000000000000000000000000000004000000002000000000000000000000000000000008000 -00000000002000000000000000000060000000000200000001400000000000000000000000000000004000000002000000000000000000000000400000008080 -00000000002000200000000000000060000000000200000001400000000000000000000000000000104000000002000000000000000004000000400000008080 -00000000002000200000000000000060000000000200000001400000000000000000000000000000104000000002000000000000000004000000400000008080 +00000000002000000000000000000060000000000200000001400000000040000000000000000000004000000002000000000000000000000000400000008000 +00000000002000200000000000000060000000000200008001400000000040000000000000000000004000000002000000000000000004000000400000008000 +00000000002000200000000000000060000000000200008001400000000040000000000000000000004000000002000000000000000004000000400000008000 466 OC1=C(C)C=C(O)C=C1 00000000100000000000000000000000000000000200000000000000000000000000000000000000200000000100000000000000000001000408000000000000 -00000000100000000000000000000000000000000200000000008000000000000100000000000000200000000100000010000000040001800408000040000000 -00000000100000000000000000000000100000400200000000008000000000000100000000000000200000008100000010000000140001800408000040000000 -00000000100000000000000000000000100000400200000000008000000000000100000000000000200000008100000010000000140001800408000040000000 +00000000100000000000000000000000000000000200004000000000000000000010000000000000200000000100000010000000002001800408000040000000 +00002000100000000000000400000000000000000a00004000000000000000000010000000000000200000000100000010000000012001800408000040000000 +00002000100000000000000400000000000000000a00004000000000000000000010000000000000200000000100000010000000012001800408000040000000 467 O(CC)C(=O)C(OCC)=O -02000000000002000000000000000000000000000010000000000000000000004000000000000010000000000000000000000000000000000000000000000000 -02000000000002000000000000000000000000000010000000080000000000804000000000000010000000000000000000000000000000000000000000000000 -02000000000002000000000000000000000000000010000000080000000000804000000000400010000000000000000000000002000000000000000000000000 -02000000000002000000000000000000000000000010000000080000000000804000000000400010000000000000000000000002020000000000000000000000 +00000000000002000000000000000000000000000010000000000000000000000000000000000010000004008000000000000000000000000000000000000000 +00000400000002000000000000000000000000000010000000000000000000000000000000000010008804008000000000000000000000000000000000000000 +00000400000002000000000000200000000000000010000000000000000000000000000000000010008804008000000000000000000000000000000008000000 +00000400000002000000000000200000000000000010000000000000000000000000000000000010008804008000000080000000000000000000000008000000 468 O=CC(CC)C 00000900000000000000000000000002000002000010000000000000000000000000000000000000000080000000000000000000000000000000000000000000 @@ -2808,28 +2808,28 @@ O=CC(CC)C 00000b00000000000000000000000002000002020010000000000000000000000000000000004000000080000000000000000000000000000000000000000000 469 ClC1SC=CC=1 -00000000000000000000000000000000000000000000000000000000000000000000000000000000004000000002000000100000100100000000000000008000 -00000000000000000000000000000000000000000000000000200000000000080000000000000000004080000002000000100011100100000000000000008000 -00000000000000000000000000000000000000000000000000200000000000080000000000000000004080000002000000100011100100000000008000008000 -00000000000000000000000000000000000000000000000000200000000000080000000000000000004080000002000000100011100100000000008000008000 +00000000000000000000000000000000000000000000000000000000000000000080000000000000004000000002000000000000100100000000000000008000 +00000000000000000000000000000000000000200000000000000000000000080080000000000000104080008002000000000000100100000000000000008000 +00000000000000000000000000000000000000200000000000000000000000080080000001000000104080008002000000000000100100000000000000008000 +00000000000000000000000000000000000000200000000000000000000000080080000001000000104080008002000000000000100100000000000000008000 470 OC1=C(C(O)=O)C=C([N+]([O-])=O)C=C1 -00000000000000002000000000000000000000010000000000020008000000000000000000000012200000000000000000000000000005000408080000000000 -000000000000000020000000000000000000000100000800000200880000000000000800020004122000000000000000000000000000450004080c0040000000 -000080000000000020000000000000000000000100000800010200880100000000000880020004122000000000000000100000000000450004180c0040000000 -000080000000000020000000000000000000000100000800010200880100000000000880020004122000000000000800100000000000450004180c0040000000 +00000000010000000000000000000000000000010000000000020008080000000000000000000012200000000000000000000000000005000408000000000000 +00000000010010200002000000000000000000010000000020020008080000000001000000000012200000000001000040000000000005000408000040000000 +000000000100102000020000000000000000000100000000280200080800000000010000000000122000000000010000c0000000000105000408004040088000 +000000000100102000020000000000000000000100000000280200080800000000010000000000123000000000010000c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s](O)(O)(=O)C1=CC=CC=C1 00000008000000000000000000000000000001000000000000000000000000000000040000000000004000000002004000000000000000000008000000000000 @@ -2839,57 +2839,57 @@ N(C(CCN(C)C)C)(C)C 474 ClC1C=C(C(C)(C)C)C=CC=1O 00000000000000000000000000008000000000000000000000000000000000400000000000000000200000002000000400000000000001000408000000008000 -00001000000000000000400000008000000000000001000000000000000000400000002000000010200000002000000400000000000001000408001040008000 -00001000000000000000400000008000000000000001000000000000000800400000002000010010200000002000000400000028000001000408001040008000 -00001000000000000000400000008000000000000001000000000000000800400000002000010010200000002000000400000028000001000408001040008000 +00001000000000000000080004008000000000000000000000000010000000400000000000000010200000002000000400000000000001000408001040008000 +08001000000000000008080004008000000000000040000000000010000000400000000000004010200000002000008400000000000001000408001040008000 +08001000000000000008080004008000000000000040000000000010000000400000000000004010200000002000008400000000000001000408001040008000 475 ClC1=CC=C(S(=O)(=O)C)C=C1 00000000000800000000000000008000000000000000000000000000000000000000000000800000004000000000000000002000000000000018000000008000 00000000000800000000000000008000000000080000000100000000000000000001000000800000024000400000000000002000400000000018000000008010 -0000000000080000200000000000800000000408000000010000000000000000000100000080000002400040000000000000200040000000401c000000008010 -0000000000080000200000000000800000000408000000010000000000000000000100000080000002400040000000000000200040000000401c000000008010 +0000000000080000100000000000800000000408000000010000000000000000000100000080000002400040000000000000200040000000401c000000008010 +0000000000080000100000000000800000000408000000010000000000000000000100000080000002400040000000000000200040000000401c000000008010 476 O=C(C1=CC=CC=C1)C -00000000020000000000000001000000000002000000000000000000000000000000000000000010004000000002000000000000000000000008000000000000 -00800000060000000000004001000000000002000000000001000000000000000000000000000010004000010002000000000400000000000008000000000000 -00800000060000000080004001000000000002000000000001000040000000000000000100000010004000010002000000000400000000000008000000000000 -00800000060000000080004001000000000002000000000001000040000000000000000100000010004000010002000000000400000000000008000000000000 +00000000020000080000000000000000000002000000000000000000000000000000000000000010004000000002000000000000000000000008000000000000 +00000000020000080000004000000000000002800000000001000000008000000000000000000010004000000002000000000100000000000008000000040000 +00000000020000080080004000004000000002800080000001000000008000000000000000000010004000000002000000000100000000000008000000040000 +00000000020000080080004000004000000002800080000001000000008000000000000000000010004000000002000000000100000000000008000000040000 477 OC1NC(=O)C=C(C(O)=O)C=1 -0000000000000000000000000100000000000001000000000000000000000000000000000000001000100000000000000000000000000501040a000000000000 -0000000080000000000000008100200000000001000000000000000000000000000000000000001000100900000000000000000000000501040a000000000801 -0400000080001000000000008100200000000001000000000000000000002010000000000000001000100900000000000000000000000501040a000000000803 -0400000080001000000000008100200000000001000000000000000000002010000000000000001000100900000000000000000000000501040a000000000803 +0000000000000008000000000000000000000001000000000000000000000000000000000000001000100000000000000000000000000501040a000000000000 +0410000000000008000000000000000000000001000000000000200000000000000000000000001000100000000000000800000000002501040a000000000801 +0410000000000008000000000100000000000101000100000000200000000000000000000000001800100000000000000800000000002501440a000000000801 +0410000000000008000000000100000000000101000100000000200000000000000000000000001800100000000000000800000000002501440a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c0000000001210000000020000001000008000000000000 +000001001000000000020000000000000000000002002040200200080800000000000000000000020c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c080010000008000000000012004806000001000008000000000000000008000084001000 +0000000000000308001000000008002000001000001000002042000c08001000000808000000001200c806000001000008000000000000000408000084001000 480 N(C1=CC=C(N)C=C1)(C)C -00000000000004000000020000000000000000000000000000080000000000000000000000000000004000000000000000001000000000000088000000000000 -00000000000014000002020000020000000000000000000000080020000000001004000000000000004000000000000000001000000000000088000001000000 -00000000000014000002020000020000200000000000000000080020008000001004000000000000006000000000000000021000000000000088000001000000 -00000000000014000002020000020000200000000000000000080020008000001004000000000000006000000000000000021000000000000088000001000000 +00000000000004000000020000000000000010000000000000000000000000000000000000000000004000000000000000001000000000000088000000000000 +00000000000004000022020000020000000010002000000000000000000000000000800000000000004000000000000000001000000000200088000001000000 +00000000000004000022020000020000000018002000000000000000000000000000800000000000206000000000000000001000080000200088000001000000 +00000000000004000022020000020000000018002000000000000000000000000000800000000000206000000000000000001000080000200088000001000000 481 ClC(=O)C1=CC=C(C(Cl)=O)C=C1 -00000000000000000000000001000400000000000000000000000000000000000000000000000010004000000000000000000000000000000008000080000000 -00000000040000000000000801000600000000000000000000000000000000000000000000000010004000000000000000000000000000040008000080000000 -00000000040000000000000801000600000000000000000004000000001000000000000000000010004000000000000000000000000000040008000080000000 -00000000040000000000000801000600000000000000000004000000001000000000000000000010004000000000000000000000000800040008000080000000 +00000000000000080000000000000400000000000000000000000000000000000000000000000010004000000000000000000000000000000008000080000000 +00000000000000080010000000000400000000000000000000000000000000000000000000040010004002000000000000000000000000000008000080000400 +00000000000000080010000000000440000000000000000000000000000000000000000000040010004202000000000000000000000000000008000080000400 +00002000000000080010000000000440000000000000000000000000000000000000000000040010004202000000000000000000000000000008000080000400 482 ClCC1=CC=CC=C1 04000000000000000000000000000000000000000000000000004000000000000000000000000000004000000002000000000000000000000008008000000000 -04000000000000000000004000000000200000000000000001004000000000000000000000000000004000000002000000000000000001000118008000000000 -04000000000000000080004000000000200000000000000001004000020000000000000000000000004000000002000001000000000001000118008000000000 -04000000000000000080004000000000200000000000000001004000020000000000000000000000004000000002000001000000000001000118008000000000 +04000000000000000000004000000000200000000000000001004000400000000000000000010000004000000002000000000000000000000108008000000000 +04000000000000000080004000000000200000000000000001004000401000000000000000010000004000000002000001000000000000000108008000000000 +04000000000000000080004000000000200000000000000001004000401000000000000000010000004000000002000001000000000000000108008000000000 483 ONC1=CC=CC=C1 00000200000000000000000000000000000000000000000000000000200000000000000000000000004000000002000000100000000000000008000000000000 @@ -2898,130 +2898,130 @@ ONC1=CC=CC=C1 00000200000000000480004004000000000000000000000001000000200000000000000000000000004000000002002000100000000008200108000000000000 484 S(O)(=O)(=O)NC1CCCCC1 -00000000000000000000000000108000000000000000200000000000002000000080000000010000000000000000020000000000000000000000000000000000 -00000000000000000000000000188010000000000200200010000000002000000080000000014000000000000000220000000000000000000000000000000000 -00000000000004000000000000188010000000000200200010000000002002000080000000014008000000000000220000000000010000000080000000000000 -00000000000004000000000000188010000000000200200010000000002002000080000000014008000000000000220000000000010000000080000000000000 +00000000000000000000000000108000000000000000200000000000002010000080000000010000000000000000000000000000000000000000000000000000 +00000000000000000000000004108010000008000200200000000000002010000080000000010000004000000000200000000000000000000000000000000000 +00000000000010000000000004108010000008000200200400000000002010000080000000010000004000000000600000000000000080000000004000000000 +00000000000010000000000004108010000008000200200400000000002010000080000000010000004000000000600000000000000080000000004000000000 485 FC(F)(F)C1=CC(NC2=CC=CC=C2)=CC=C1 00000200000000000000000000000000000000000000000000000000000000200000000000000000004000002002000800000000001001000008000000000000 -00000200000000000000004000000800000000000000020001000004000000200000100004000000044400002002000800000000001001200108000000000000 -00000200000000000080004080200800000000010008020001000004100000200000100014000004044400002002012800100000001001200108000000000000 -0000020000000000008000408020080000000001000802000100000410000020000010001400000404c400002002412800100000001001200128000000000800 +00000200000000000000004000000800000000000000000001000004000000200000000014000000044400002002000800000000001001200108004000000000 +00000200000000000080004080000800000000000000040001000004100000200000000014000000044400002402092800200000001005200108004000400000 +0000020000000008008000408000080000000000000005000100000410000020000000001c000000044400002402092a00200000001005200108004000400000 486 OC1=CC=C(CC2=CC=CC=C2)C=C1 00000000000000000000000000000100000000000000000000004000000000000000000000000000004000000102000000000000000000000408000000000000 -00000000040000000000004002000100200000000000000001004000800000000000000000000000014000000102020010000000000200000508000000000000 -40000000040000000080004002000100200000000000000001084008840000000000000000000000014200000102020011000004008200000508000000000000 -40000000040000000080004002000100200000000000010001084008840000000000000000000000014260000102020011000004008200200508000000000000 +00000000040000000000004002000100200000000000000001004000800000010000000000000000004800000102020010000000000000000508000000000000 +00000000040000800081005002000101200000000000000001004000800200010000000000000000004800001102020011008000000000000508000000000000 +00000000040000800081005002000101200002000000000001004000800200010000000000000000004800001102020011008000000000000508000000000200 487 ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1 00000000000004000000000000000000000000000000000000000000800000000000000000000000006000000000000000002000000000000088000000008000 -00000010000004000002000000020000100000000000000100000000800000000000000000000000006000400000000000002000400000040088000001008000 -02000050000004002002000000020000100000000000000100000000c00000000000000000400000006000400000000000002000400000040088020001008000 -02000050000004002002000000020000100400000000000900000000c00040000000000000400000006000400000000000022000400000040088030001008000 +0000001000000400000200000002000010000000000000010000000080000000000000000000000000e000400000000000002000400000000088000001008000 +0200001000000400100200000002000010000002000000010000000080000000000000000040080000e000408000000000002000400000000188000001008000 +0200001000020400100200000002000030000002000000010000000080000000000000000060080000e000408000000000002000400000000188000001008000 488 O=C(CC1=CC=CC=C1)CC1=CC=CC=C1 00000000000000000000000000000000200000000000000000004000000000000000000000000010004080000002000000000000000000000008000000000000 -00000000000000000000004000000800200000000000000001004000000000000000000000008010004080000002000000000000000000000908000000000000 -00000000000000000080004000000800200000008800000001004000000000000000000000008010004080000002000001000400000010000908000000000000 -00000000000000040080004000000800200000008800000001004000000000000000000000008010004080000002000003000400000010000908080000000000 +00000000000000000000004000000800200000000000000001004004000000000000000000008010004080000002000000000000000000000108000000000000 +00000000000000000080004000000840200000008000000001084004000000000000000000008010004080000002000001000000000100000108000000000000 +00000000000000000080004000000840200000008000000001084004000000000000000000008810004080000002000001000000000100000188008000000000 489 ClCC1=CC(Cl)=C(Cl)C=C1 04000000000000000000000000000000000000000000000000004000000000000000000000000000000000000000000400000000000001000008008000008000 -04000000044000000000000000000000000000000000000000004020000000000000000000000000000000000000000420000000000001000148008000008000 -04000000044000000000000000000000000000000020000000004020200000000000000001000000000000000000000422000000004001000148008000008000 -04000000044000000000000000000000000000000020000000004020200000000000000001000000000000000000000422000000004001000148008000008000 +04000000040000000000000000000000000200000000000000004000000000000000000000010000000100000000000420000000000001000148008000008000 +04000000040000000000000000200001000200000000000000104000200000000000000000010000000100000000000420000200000001000148008000008000 +04000000040000000000000000200001000200000000000000104000200000000000000000010000000100000000000420000200000001000148008000008000 490 N(CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC -00000000000000000000000000000000000000000010000800000000000140000000010000000000000000000000000000000000000000000000000000000000 -00000000000000000000000000000000000000000010000800000000000160000000010400000010800000000200000000000000000000000000000000000800 -00000000000000000000000000000000200000000010000800800000000560000000010400020010800000000201000001000000000080000000000000000800 -00000000000000000000000000000000200000000010000800800000000560800000010400020010900800420201000201000000000080000000000000100800 +00000000000000000000000000000000000000080010000800000000000040000000010000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000080010000800000000000860000200010000000000800000000200000000000000000000000000800000000000 +00000000000000000100000000200040000000080010000804800000000860000200010000020000800000000202000000000000000000000000800000000000 +00000000000000000100000000200040000010080010000804c00000000860100200010000020000800002400202000000000000000000000000800000002000 491 ClC1=CC=C(CSC2=CC=C(Cl)C=C2)C=C1 -00000000000000000000000000000000800000000000000000004000000000000000000000000000004000400000000000002000000000020008000000008000 -00000000040000000000000000000000800000100000000100004000a00000000000000000000000004000401000000000802000408000020008000000008000 -00000001240000002000424000000000800000100000400100004000a00000000000000000000000004000401000000000802000408000020008000000008010 -08000001240000002000424000000000800000100000400100004000a00200000000400008000000004000401000000004802000408002020008000000008010 +00000000000000000000008000000000000000000000000000004000000000000000000000000000004000000000000000002000000000020088000000008000 +00000000040000000000008000000000000100000000000100004000800000000000000000100000004000400000000000802001c00000020088000000008000 +00000000040008001000028000000000000104000000000100004000a00000000000400000100000004000400020000000802001c00000020188000000008000 +00000000040008001000028000000000000104000010200100004000a00000000001400000180000104000400020000000902001c00000020188000000008000 492 O(CCC1=CC=CC=C1)C(=O)C(C)C -00000000000000000000000000001008000002000000000000004000000000004000000000000210004000000002000080000000000000000008000000000000 -02000000000000000000004002001008200082000000000001004000000000004000000000000210004000000002200080000000000000002108000000400000 -02000a00000000000082004002081008200082000000000001004000000000044000000000000210004000000002200081000000000000002108000000400400 -02000a00000000000082004002081008200082000010000001004000000000044000000000000210004000000002290081000000000000002108000000400400 +00000000008000000000000000001000000002000000000000004000000800000000000000000010004004000002000080000000000000000008000000000000 +00000000008000000000004000001000200002000000000001004020000800000000000000000010004005000002000080010040000000000108000000800400 +00000000808000000080004000001000200002000000000001004030000800000000000000000010024005000002000081010040000000000108000000a00440 +00400000808000000080004000001000200002000000004001004030000800000000000000000010024005000002000081010040000000000108002800a00440 493 N(C1=CC=CC=C1)CC -00000200000000000000000000000000000000000210000000000000000000000000000000000000004000000002000000000000000040000008000000000000 -00000200000000000000004000000000000000000210000001000000000000000004000000000000004000000002000000000400000044200108000000000000 -00000200000000000080004000000000000000000210000001000000040000000004000000400000004000000002002000000400000044200308000000000000 -00000200000000000080004000000000000000000210000001000000040000000004000000400000004000000002002000000400000044200308000000000000 +00000200800000000000000000000000000000000210000000000000000000000000000000000000004000000002000000000000000000000008000000000000 +00000200880000000000004000000000000000000210000001000000000000000000000000000000004000000002001000000000000000300108000000000000 +00000200880000004080004000000000000000000210000001000000000000000000000000000000004000000003013000000000000000300108000000000000 +00000200880000004080004000000000000000000210000001000000000000000000000000000000004000000003013000000000000000300108000000000000 494 O=C(NC1=CC=C([N+]([O-])=O)C=C1)C(O)=O -00000200000000000000000000000200000000000020000000020008000000000000000000000012004000000000000000000000000004000108080000000000 -00000280088000000000000000000200000000000020000000120108001000000000082000000012004000000000000000000000000044000108080010000000 -00020280088000000000000000000200000000000020008001120108001000000400082000000012004000000000000000000000020044000108080010000400 -00020280088000000000000000000200000000000020008003120508001000000400082000000012004000000000000000000000820044000108080010000480 +00000200001000000000000000000000000000000020000000020008080000000000000000000012004000000000000000000000000004000108000000000000 +20000280081000000000000000000000000000000020000020020408080010004000000000000012004000000001000020000000000004000108000080000000 +20000280081000000000000000000000000000000820000021020408080010004000000000010012004000000209000020000000000004000108000084000000 +20000280081000008000000000000000002000000820000021020408080010004000000000010012005000008209000020000000000004000108000084000000 495 O(C1=CC=C(C=CC)C=C1)C 00000000000400000000000000000000000000000010000000000000000000000100000000000000006000000000000000000020400040000008000000000000 -000000100004000000400000000000000000000000100000000001000000000201000000000000000060024000000400000000204000c0000088000000000000 -000000100004001000400000000000000000000000180000000401000000000201000000000000400060024000000c00000000204000c0000088000000000000 -000000100044001000400000000000000000000000180000000401000000080201000000000000400060024000000c00000000204000d0000088000000000000 +000000100004000000400000000000000000000000100000000001000000000001000000000000000060024000000400000080204000c0000088000000000000 +000000100004001000400020000000000800000000180000000401000000000001000000000000000060024000000400000080204000c0000088000000000000 +000008100004001000400020000000000804000000180000000401000000000001000000000000000060024000000400000080204200c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c00008010008422002900842400203000200000000400000000000040000000000 +00000000008000000000000000000800000000000010000000000000000140000000010000000000000800000002000000000000000000000000000000000000 +00000000008000000000004000000800000000000010000000000000000160400000010000000402800802000203000000000008000000000000000000000000 +00008102008000000000004000280800000000000010000800800000000160500000010000020402800802000203000000000008000000008000000000000000 +00008102008010000000004000280800000000000010000800c00000000160500000010000020482800802420203000000080008000000008000000000000000 497 O(CC(C)C)C(=O)CCC1OC=CC=1 -0000000000000000000000000000c008000003000000008000004000000000004000008000000010004004000002000000000000000000000000000000000000 -0001000400000000008000002040c008000003000002408000004000000008004000008000000010004004000002000000000020000000022000000000000000 -0001080400004000008000002048c008000003000002408000104000000008004000008010000010004004000202000010000020000000022000000000001000 -0001080400004000008000002048c008000003000002408000104000000008004000008011200010004004000202000010000020000008022000000000001000 +0000000000000000000000000000c000000002000800008000000008000800000000000000000010004004000002000000000000000000000000000000000010 +0020000000000000000002400040c000000002000802008020000028000820000000000000000010004004000812000000000000000000010000000000000010 +0020000000000000000002500040d000000002100802008020000028000820000000000004000010004004000812000000000000004200410000000000000010 +0020000000000000000002500040d000020002100802008020000028000820000004000004000010004204000812000000000000004200410000000000000010 498 BrCC(OCC)=O -00000000000002000000000000208000000000000110000000000000000000004000000000000010000000000000000000000000000000000000000000000000 -20000000000002000000000000208000000000000110000000000000000000804000100000000010000000000000000000000000000000000000080000000000 -20000000000002000000000000208000000000000110000000000000000000804000100000040010000000000000000000000000000000000000080000000000 -20000000000002000000000000208000000000000110000000000000000000804000100000040010000000000000000000000000000000000000080000000000 +00000000000002000000000000208000000000000110000000000000000000000000000000000010000004000000000000000000000000000000000000000000 +00040000000002000000000000208000000000000110000000000000000000002000000000000010000804000000000000000000000000000000080000000000 +00040000000002000000000000208000200000000110000000000000000000002000000000000010000804000000000000000000000000000000080000000000 +00040000000002000000000000208000200000000110000000000000000000002000000000000010000804000000000000000000000000000000080000000000 499 O(C(OCC)C)CC -00000000000002000000000000000100000002000010000000000000000000000000000000000000000000000000000000000000000000000080000000000000 -00000000000002000000000000000100000002000050000000000000000000000000000000000000000000000000040000000000000000000081000000000000 -00000000000002000000000002000100000002000050000000000000000000000000000000000000000000000000040000000000000000000081000000000000 -00000000000002000000000002000100000002000050000000000000000000000000000000000000000000000000040000000000000000000081000000000000 +00000000000002000000000000000100000002000010000000000000000000000000000000000000000004000000000000000000000000000000000000000000 +00000000000002000000000000000100000002000010000000000000000000000000000040000400000804000000000000000000000000000000000000000000 +00000000000002000000000000000100000202000010000000000000000000000000000040000400000804000000000000000000000000000010000000000000 +00000000000002000000000000000100000202000010000000000000000000000000000040000400000804000000000000000000000000000010000000000000 500 O(CC=C(CC/C=C(/C)\C)C)C(=O)C -00008000000000000000000000000000000003000200000000000000000040004000000000000010000000100008000000000000000000000000000000000020 -00808000000040000000008000000000000003000200002000000000000042024000000000000010010000100208000000000000000000000400000000000020 -80808000000140000004008000000000000003000600002000000000008042024000000000000010010000100208000000000000000000000440000000004020 -80808000000140000004108000000000000003000600002000200000008042024000000080000010010000100208000000800000000000000440000000004020 +00008000000000000000000000000000000002000200000000000008000040000000000000000010000004100008000000000000000000000000000000000020 +00808000000100000000000000000000001002000208000100000008000040020000000000000010010004100008000000000000000010000000000080000020 +40808000200100000000000000000000001002000208002108000008000040020000000000000810010044100008000000000000100010000000000080000020 +40808000240100000080000000004000001002000208002108000008000050020000000000000810010044100008000000000000104010000000000080000020 501 O(CCC(C)C)C(=O)CCC -0000000000000000000000000000d000000003000010000000000000000000004000010000000010000000010000000000000000000000000000000000000000 -0000000000000000000000000000d000008103000010002000000000000008004000010000001010000000010000000000000000000000000000000000800040 -0000404004400000000000000000d000008103000010002000000000000008004000010000001010000000010000000000000000000010000000000000800040 -0000404004400000000010000000d000008303000010002000000000000108004000010000001010000000010000000000000000000010000000000000800040 +0000000000000000000000000000d000000002000010000000000008000000000000010000000010000004000000000000000000000000000000000000000000 +8000000000000000000000000000d008001002000010000000000008000020000000010020000010000004000000000000000000000000000000000000000100 +8800000000010000000000000000d008001002000010000000000008000030000000010020000010000004000002000000000000040000000000000000000100 +8800000000010000000000000100d008201002000010000000000008000030000010010020000010000004000002000000000000040000000000000000000100 502 ClC1=CC=C(C)C=C1 00000000000000800000000000000000000000000200000000000000000000000000000000000000004000000000000000002000000000000008000000008000 00000000000000800000010000000000000000000200000100000000000000000040000004000000004000400000000000002000400000000008000000008000 -00000000000000802000010000000000000000000200000100000000000000000040040004000000004000400000000000002000400000000008010000008000 -00000000000000802000010000000000000000000200000100000000000000000040040004000000004000400000000000002000400000000008010000008000 +00000000000000801000010000000000000000000200000100000000000000000040040004000000004000400000000000002000400000000008010000008000 +00000000000000801000010000000000000000000200000100000000000000000040040004000000004000400000000000002000400000000008010000008000 503 O(CCC#N)C(=O)C=C -00000000000040000000000000001000000000000000000000000000000040006000100000000010000001000000000000000000000000000010000000000000 -00000000000440000000000000001000000000000000000000000000000240006000100000000010010003000000000000080000000000000210000000000000 -00000000100440000000000000001000021000000000000000000000000240006000100000000010010003000000000000080000000000000310000000000000 -00000000100440000000000000001000021000000000000000000000000240006000100000000010010003000000000000080000000000200310000000000000 +00000000000040000000000000001000000000000000000000000000000040002000100000000010000005000000000000000000000000000010000000000000 +00000000200440000000000000001000000100000000000000000000000240002000100000000010000005000000000010000000000008000010000000000000 +00000000200440000800000000001000000100000000000000000000000240002000100000000011000005000000000010000000000008000010000200000010 +00000000200440000800000000001000000100000000000000000000000240002000100000000011000005000000000010000000000018000010000200000010 504 BrCCC 00000000000000000000000000000000000000000110000000000000000000000000010000000000000000000000000000000000000000000000002000000000 -00000000000000000000000000000000000000000110000000000000000000000000010000000000000000000000000000000000000000000000202000000000 -00000000000000000000000000000000000000000110000000000000000000000000010000000000000000000000000000000000000000000000202000000000 -00000000000000000000000000000000000000000110000000000000000000000000010000000000000000000000000000000000000000000000202000000000 +00000000000000000000000000000000000000000110000000000000000000000000010000000000000000000000000000000000000000000000003000000000 +00000000000000000000000000000000000000000110000000000000000000000000010000000000000000000000000000000000000000000000003000000000 +00000000000000000000000000000000000000000110000000000000000000000000010000000000000000000000000000000000000000000000003000000000 505 N#CC=C 00000000000040000008000000000000000000000400000000000000000000000000000000000000000001000000000000000000000000000000000000000000 @@ -3038,14 +3038,14 @@ OC(CC(O)C)(C)C Cl[Si](Cl)(Cl)CCCCC 00000000000000000000100400000000000000000010000000000000000040000000010000000000004000000000000000000000000000000000000000000000 00000000000000000000100400000000200000000010000000000000000060000000010000000000004000000200000000000080000000000000000000000002 -0000000000000000000010040000000020000000001000000000000000006000000001000000000000400000020000000c000080000000000000000000200002 -0000000000000000000010040000000020000000001000000000000000006000000001000000000000400000020000000c000080000000000000000000200002 +00000000000000000000100400000000200000000010000000000000000060000000010000000000004000000200000004100080000000000000000010000002 +00000000000000000000100400000000200000000010000000000000000060000000010000000000004000000200000004100080000000000000000010000002 508 O(CC(O)C)C -00000000000400000000000000000000000002000000000000004000000000000000000000000000000000000000000080000000000004000000000000002000 -00000000000400000000000000000000000002000000000001004000000000000000000000000000000000008000000080000000000204000000000000002000 -00000000000400000000000000000000000002000000000001004000000000000000000000000000000000008000000080000000000204000000000000002000 -00000000000400000000000000000000000002000000000001004000000000000000000000000000000000008000000080000000000204000000000000002000 +00000000000400000000000000000000000002000000000000000000000000000000000000000000000000000000000080000000000004000000000000002010 +00000000000400000000000000000000000002000000000200800400000000000000000000000000000000000000000080000000000004000000000000002010 +00000000000400000000000000000000000002000000000200800400000000000000000000000000000000000000000080000000000004000000000000002010 +00000000000400000000000000000000000002000000000200800400000000000000000000000000000000000000000080000000000004000000000000002010 509 O(C(C)C)C(=O)C 00000000000000000000000000000000000002000000000000000000002000000000000000000010000000000008000000000000000010000000000000000000 @@ -3060,16 +3060,16 @@ SC1C=C(C)C=CC=1 00002000000000800010000800000010000000000208000000000000000000000000008004000000004000000202000010000000000005000009000000000000 511 O(C(=O)CC(C)C)CC -0000000000000200000000000000c000000002000010000000000000000000004000000000000030000000000000000000000000000000000000000000000000 -0000000000000200000400000002c000000002000010000000000000000000804000100000000030000000000000000000000000000000000080000000000000 -0000000000000200000400000002c000000002000010000000000000000001804000100000000030000000000000000000000800000008000080000000000000 -0000000000000200000400000002c000000002000010000000000000000001804000100000000030000000000000000000000800000008000080000000000000 +0000000000000200000000000000c000000002000010000000000000000000000000000000000030000004000000000000000000000000000000000000000000 +0000000000000200000400000002c000000002000010000000000000000000002000000000000030000804000000000000000000000000000000008000000000 +0000000000000200000400000002c000010002000010000000000000000000002000000000000130000804000000000010000000000000000000008000000000 +0000000000000200000400000002c000010002000010000000000000000000002000000000000130000804000000000010000000000000000000008000000000 512 BrC1CCCCC1 -00000000000000000000000000000000000040000000000000000000000000000080000000000000000000000000020000000800000000000000000000000000 -00000000000000000000000000000010000040000000000000000000000000400080000000004000000000000000020000000800000000000000000000080000 -00000000000000000200000000000010000040000000000000000000000000400080000000004008000000000000020000000800000000000000000000080000 -00000000000000000200000000000010000040000000000000000000000000400080000000004008000000000000020000000800000000000000000000080000 +00000000000000000000000000000000000040000000000000000000000010000080000000000000000000000000000000000800000000000000000000000000 +00000000000200000000000004000010000040000000000000000000000010000080000000000000000000000000000000000800000000080000000000000000 +00000000000200000000000004000010000040000000000000000000000010000080000000000000000000000000000000000800000000080000804000000000 +00000000000200000000000004000010000040000000000000000000000010000080000000000000000000000000000000000800000000080000804000000000 513 N1C(C)=CC=CC=1 00000000000000000000000000000000000000000200000000000000000000004000000000010000004000000002000400000000000000000000000000000000 @@ -3078,10 +3078,10 @@ N1C(C)=CC=CC=1 00000000000400004000000100000000000000000200000001000000000000004000000000034000024000000002000400000000000000000000000000400000 514 O(CC(C)C)C=C -00000000000040000000000000004000000002000000000000004000000000000000000000000000000008000010000000000000000000000000000000000000 -00000000080840000000000020004000000002200000000000004000000000000000000000000000000008000010000000000000000000000000000000000000 -00000000088840000000000020004000000002200000000000004000000000000000000000000000000008000010000000000000000000000000000000000000 -00000000088840000000000020004000000002200000000000004000000000000000000000000000000008000010000000000000000000000000000000000000 +00000000000040000000000000004000000002000000000000000000000000000000000000000000000008000010000000000000000000000000000000000010 +00000000080040000000000000004000000002000000000000000000000000000000000000000000000008000010004000000000000000010800000000000010 +00000000080040000000000000004000000002000000000000000000000000000000000000000000002008000010004000000000000000010800000000000010 +00000000080040000000000000004000000002000000000000000000000000000000000000000000002008000010004000000000000000010800000000000010 515 N#CCCC 00000000000000000000000000000000000000000010000000000000000040000000110000000000000001000000000000000000000000000000000000000000 @@ -3091,21 +3091,21 @@ N#CCCC 516 O(CC)C=C 00000000000042000000000000000000000000000010000000000000000000000000000000000000000008000010000000000000000000000000000000000000 -00000000080042080000000000000000000000000010000000000000000000000000000000000000000008002010000000000000000000000000000000000000 -00000000080042080000000000000000000000000010000000000000000000000000000000000000000008002010000000000000000000000000000000000000 -00000000080042080000000000000000000000000010000000000000000000000000000000000000000008002010000000000000000000000000000000000000 +00000000080042000000000000000000000000000010000000000000000000000000000000000000000008002010000000000000000000000000000000000001 +00000000080042000000000000000000000000000010000000000000000000000000000000000000000008002010000000000000000000000000000000000001 +00000000080042000000000000000000000000000010000000000000000000000000000000000000000008002010000000000000000000000000000000000001 517 O(CC(C)C)C(=O)C -00000000000000000000000000004000000002000000000000004000000000004000000000000010000000000008000000000000000000000000000000000000 -00000000000000000000000020004000000002000000002000004000020000004000000000000010000000000008000000000000000000002000000000000000 -00000000000000000000000020004000000002000000002000004000020000004000000000000010000000000008000000000000000000002000000000000000 -00000000000000000000000020004000000002000000002000004000020000004000000000000010000000000008000000000000000000002000000000000000 +00000000000000000000000000004000000002000000000000000000000000000000000000000010000004000008000000000000000000000000000000000010 +00000000000000000000000000004000001002000000000000000000000000000000000000000010000004000808000000000000000000010000020000000010 +00000000100000000000000000004000001002000000000000000000000000000000000000000010000004000808000000000000000000010000020000000010 +00000000100000000000000000004000001002000000000000000000000000000000000000000010000004000808000000000000000000010000020000000010 518 O(N=O)CCC(C)C -00200000000000000000000000005000000002000000000000000000000000000000400000100000000000010000000000000000000000000000000000000000 -00200000000000000000000000005000000012000020002000000000000000000000400000100000000000010000000000000000000000000000000008800000 -02200000000000000000000000005000000012000020002200000000000008000000400000100000000000010000000000000000000000000000000008800000 -02200000000000000000000000005000000012000020002200000000000008000000400000100000000000010000000000000000000000000000000008800000 +00200000000000000000000000005000000002000000000000000008000000000000400000100000000000000000000000000000000000000000000000000000 +80200000000000000000000010005000001012000000000000000008000000000000400000100000000000000000000000000000000000000000000008000000 +80200000000000000000000010005000001012000000000000000008000000000100400800100000000000000000000000000000000000000000000008000000 +80200000000000000000000010005000001012000000000000000008000000000100400800100000000000000000000000000000000000000000000008000000 519 N(CCCC)C 00000000000000000010000000080000000000000010200000000000000040000000010000000000000000000000000000000000000000000000000000000000 @@ -3120,10 +3120,10 @@ O1CCNCC1 00001000000000000004000000000000002000042000000000400000000000040000000000000000000000000000000040000000000000000000000000000000 521 O(CCOCCOC(=O)C)CCOC(=O)C -00000000000000000000000000001000000002000000000000000000000000004000000000000010000000000018000000000000000000000000000000000000 -00000000800000000000000000001000000002000000002000000000004000004000000000000010000020000018000000000002000000000000000000000000 -00000000800002004000000000001000000002000000002000000000004000004000220000000010000020000018000000000002000000000008000000000000 -0000000080000200400000000000100000000200000008200000000000400000400022800000001000002000001c000000000002000000000008000000100000 +00000000000000000000000000001000000002000000000000000000000000000000000000000010000004000018000000000000000000000000000000000000 +00000002000000000000000000001000001002000000000000000000000000000000000000000014000024000018000000000002000000000000000000000000 +00000002200002000800000000001000081002000000000000000000000000000000200000000014000024000018000000000002000000000000000000000000 +00000002200002000800000000001000081002000000080000000000000000000000220000000014000024000018000000004002000000000000800000000000 522 OCCNCCO 00000000000002000000000000000000008000000000200000000000000000000000000000000000000000000000000000000000000000000020000000000000 @@ -3134,26 +3134,26 @@ OCCNCCO OCCCCCCC 00000000000000000000000000000000008000000010000000000000000040000000010000000000000000000000000000000000000000000020000000000000 00000000000000000000000000000000008000000010000000000000010060000000010000000000800000000200000000000000000000000020000400000000 -00000000000000000000000000010000008000000010000000000000010460000000018000020000800000000200000000000000000000000020000400000000 -00000000000000000000000000010000008000000010000000000000010460000000018000020000800000000200000000000000000002000020000400000000 +00000000000000000000000000200000008000000010000000000000010060000000018000020000800000000200000000400000000000000020000400000000 +00000000000000000000000000200000008000004010000000000000010060000000018000020000800000000200000000400000000000000020000400000000 524 SCCCCCCCC 00000080000000000000000000000000000000000010000000000000000040000000011000000000000000000000000000000000000000000000000000000000 00000080000000000000000000000000000000020010000000000000000060000000011000000000800000000220000000000000000000000000000000000000 -00000080000000000008000000000000000000020010000000800000000460000000011000020000800000000220000000000000000000000000000000000000 -00000080000000000008000000000000000000020010000000800000000460800000011008020000800000000220000000000000000000000000800000000000 +00000080000000000000000000200000000000020010000040800000000060000000011000020000800000000220000000000000000000000000000001000000 +00000080000000000000000000200000000000020010000040c00000000060000000011000020000800000000220000000000000000020000000800001000000 525 O(CCCCCCC)C(=O)C -00000000000000000000000000001000000002000010000000000000000040004000010000000010000000000008000000000000000000000000000000000000 -00000000800000000000000000001000000002000010002020000000000060004000010000000010800000000208000000000000000000000040000000000000 -000000008000000000400000000010000000020000100020200000000004600440000100000200108000000002080000000000000000000000e0000000000000 -000400008100000002400000000010000000020000100020200000000004600440000100000200108000000042080000000000000000000000e0000000000000 +00000000000000000000000000001000000002000010000000000000000040000000010000000010000004000008000000000000000000000000000000000000 +00000002000000000000000000001000001002000010000020000000000060000000010000000010800004000208000000000000000000000000000000000000 +00000002000000000040000000201000001002000010000020000800000060000000010000020010800004000208000000000000008002000000000000000000 +00000002001000000040000000201000001002000010080020000800000060000000014000020010800004000208000000000000008002000000000000800000 526 OCCCCCCCCCC 00000000000000000000000000000000008000000010000000000000000040000000010000000000000000000000000000000000000000000020000000000000 00000000000000000000000000000000008000000010000000000000010060000000010000000000800000000200000000000000000000000020000400000000 -00000000000000000000000000010000008000000010000000800000010460000000018000020000800000000200000000000000000000000020000400000000 -000000000000000000000000000100000080000000100000008000000104e0800000018000020000800000400208000200000000000000000020000400000000 +00000000000000000000000000200000008000000010000000800000010060000000018000020000800000000200000000400000000000000020000400000000 +00000020000000000000000000200000008000000010002000c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c0000000000000000000201004001000010200000800000000460005000010000120002800002000200000000000000000000000000000000000000 -800000000c0000000000000000000201004001000010202000800000000460805000012000120002800002400200000200000008000000000000000000000000 +00000000040000000000000000000200000000000010200000000000000060005000010000100002800000000200000000001000000000000000000000000000 +00000000040000000000020000200200004000000010200004800000000060005000010000120002800400000200000000001000000000000000000000000000 +00000000040000000000020000200200004000000010200004c00000000060105000012000120002800400600200000000001000000000000000000000000000 529 NCCCCCCCCC=CCCCCCCCC 00000001000000100000000000000000000000000010000000000100000040000000010000000000000000000000000000000000000000000000000000000000 00000001000000100000000000000000000000000010000000100100000060000040010001000001c00000000200000000000000000000000000000000000000 -40000001000000100000000400000000000000000012000000900100000460000040010001020001c00000000200000000000100000000000000000000010000 -40000001000000100000000440010000000000000012120000900100000461800040010001020001c00000400200040000000100000000000000000000010000 +40000001000000100000000400200000000000000010000000900100000060000040010001020001c00000000200000000000100000000000000000000010020 +40000001000010100000000440210000002000000010000000d00100000061000040010001020001c00000400200040000000100000100000000000000010020 530 S(O)(O)(=O)=O.OC(CNC(C)C)C1=CC(O)=C(O)C=C1.OC(CNC(C)C)C1=CC(O)=C(O)C=C1 -0000000000000004000000000000800000000a000000000000000000002000000000800000000000200000000000040000000100000007000408000000000000 -0000020002000004000000004000a00008000a00000000000000000000a080000020800000000200200000000000040000000100000007000408000040000000 -0001020002000004000000004000a02008000a00000000000000000004a080000060800000000200300000000000040020000100000007000408000048080000 -0001020402000004000000004000a02008000a00000080000000000204a080000060800000000200300000000000040020000100000007000408000048280000 +00008000000000040000000000108000000002000000000000000000002000000800000000000000200000000000040000000000000007000408000000000000 +00008000002000040000000000108000040202000100000000000000802000000800000080000000200000040000060000000000000007000408000240000000 +00408000002000040000400000108080040202000100000001000000802000000900000080000000200000040000060000000000000007000448000241000000 +00408000002000040000400000108080040202000100000001000000802000000900000080000008200208040000060000000000000007000448000241020000 531 OC(C)(C)C#C 00000002000000000000000000008000000000000000000000000000800000000000000000000000000000000000000000000001000000000100000000000000 @@ -3186,166 +3186,166 @@ OC(C)(C)C#C 00080002000000000000000000008000000000000000000000000000800000000000000000000000000000000000000000000001000000000100000000000000 532 BrC1C=C(C2(OS(=O)(=O)C3C2=CC=CC=3)C2C=C(C)C(O)=C(Br)C=2)C=C(C)C=1O -00000001000000000000000000000840800060000208000000040004000000000000000000000000004001000006000000000000000001000400000000000000 -000000010001000422000000000028c280006000020800008104000400040000000000800000000000c001000006000000000000000005000480000000000000 -00000041200100042200a000000028c280006000020800008104000408040040000000880002400000c001000006000000000080080005004480000020000000 -40000041200100042200a000000028c280006000020800048104000428040040000000880002400002c001000006000000000080080215004480000020000000 +00000001010000000000000000000040800060000200000000040004000000000000000000000008004001000006000000000000000001000400000000000000 +800000010300000420000000000000c2800060000200000081040104004000000000008000000008004001002006000000000000000005000408000000000000 +800004010300000420008000000200c2800060008200000181040104004000200000008000000048004001002006000800000010000005004408000020000600 +800004010301000420008000000200c280006000820000019104010400400028000000800000004800400100200700080000011000000500440a000020000600 533 P(OCCCCCCCC)(OC1=CC=CC=C1)(OC1=CC=CC=C1)=O 00000004000000000000000000001000000000000010000000000000000040000020010008000000006000000002000080000000000000000008000000000000 01000004000000000000004000041000000000000010000021000000000060100020010008000000806000000212000080000080000000040008000000040000 -014000040000000000c2004000041000000000000010000023800200000460100020010108020010806000000212000480000080000000040008000000060000 -014000040000000000c2004820041001000000040010000023800200008460900020010108022010806100000212000480000080000000040008000000060000 +014000040000000000c2004000241000000000010010000021800200000060100020010008022010806000000212000480000080000000040008000000060000 +014000244080000000c2004800241001000000010010000021c00200008060100020010008022010806000000212000480000080000000040508000000060000 534 ClC1C(S(=O)(=O)C2=CC=C(Cl)C=C2)=CC(Cl)=C(Cl)C=1 00000000000000000000000000008001000010000000000000400000000000000000000000800000004000000000000400002000000001000008000000008000 -00000000000000001000040040008001400010000000000100400020000000000001000080800000024000400000002400002000400001000008000000008000 -0008000008000000308004004000800140001800000000010040002000000000000100008080000002404040400000240000200040200100000c000001008000 -0008000008000010308004004000800140001800000400012040002000000000000100008080000003404040400000240000200040200180000c000001008000 +00000000000000000000040840008001400210000000000100400000000000000001000080800000024000400000002400002000400001000008000000008000 +0008000000000000101004084000800140021000000840010042000000000000004100008480000002400040000000240000200040000100000c000000008000 +0008000000000040101004084000800140021000000840010042000000000000004100808580004002400040000000240000200040000100000c000000008000 535 ClC1C2=C(C(=O)C3C(C2=O)=C(O)C=CC=3N)C=CC=1 -00000000000004000000000008020000000000000000000020400000000000000000000000000000205000000002000000000000000020000408000000008000 -20000004000004000000000008021020000000000018000020480000080000000000000004000000205000004002000000000004030020000408000040008000 -20010104000004000000001008021020000000000018010020481000080000000000000014200000205440004402000000000004030020000418000044009020 -20010104000004000000001008021020100008000418010020481000080000400000000014200000205444004402000000000004030020000c18000044089022 +00080000000004000000000000020000000000000000000020400000000000000000000000000000205000000002000000000000000020000408000000008000 +02080000000004000000000000020028000000000008000020480000000000000000000004000000205000004082000000000204002020400408001040008000 +0208000000000408400000000002002c00000000100a010020688000000000000000020004000008205000004482000000000204002020400408a01140008000 +0208000000000408400000000002002c00000000100a0140206880000000000004400a040400000a205008204482000000000204002020400408a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a400004000000000000002002010080008002090001000001000000090000004000100080000810204010000022100000040000002004200400000000000000 -0a400004000000000000002002010080008002090001000001000000090000084000100080000810204010008022100000040000002004200400000000000000 +00000000000000000000000000000000000000010001000000000000010000004000000000000010204000000202000000040000000004000400000000000000 +20100000000000000000002000000000008000010001000001040000010000004000010000000010204010000202000000040200000004001400000000000000 +20100004000100000000002000000000008010010001000001040000010000004010412000100010204010000602000000840200000004001400000000000100 +20100004000100000000002000000000008010010001000001048400010000004010412000100010204010000602000000840200000004001400000000000100 538 N1C2C(=CC=CC=2)C(CC(N)CC)=C1 -00000000040000000000000000000002000000010010000000008000010000000000000000000000006000080002000000000000800000000000000010000000 -00000000040000000000000020000002408000010010008001008000010000000000100001000000006000080002000100004000800000000000008010000000 -00200004040000040000000020400002408200010090008101008000010000000000100001000000106000080002000100004000800000000110008010000800 -00200004040800040000000020400002409200050090008101008000010000000008100001000000106000080002000100004000800000000110008010000800 +00000000040000000000000000000002000002010010000000000000010000000000000000000001006000008002000000000000800000000000000000000000 +00000000440000000200000000000002008002010010000201000000014000000000000001000001006000008002080000100400800000000000000010000000 +00020004440000000200000008000082008002011010000211000000034800000080000001000001006000108002080000100400800000000000000010000000 +0002000444000040020000000800008200a002011010000211000000034800800080000001000001806000108002080000100400800000000000000010000000 539 ClC1=C(OC)C=C(OC)C([N+]([O-])=O)=C1 -00000000000400000000000000000010000000000000000000020008000000000100000000000402000000000000000400000020000001000000000000008000 -40000000200400000010080000000010000020000000008000020008000000000100000000000402000000400000001400000020000001000000000000028000 -40000009200400000010080000000010000020000010008000020008004000000100000000000402000000400000001400200020000001000004000000028000 -4000000920050000001008000040001000002000001000800002000800400000010000000000040200000040000000140020002000000100000400000002c000 +00000000000400000000000000000000000000000000000000020008000000000100000000000402000000000000000400000020008001000000000000008000 +00000200000400000110080000000000000000000200008000020008000000000100001000000402000000000000001400000020008001000000000000008002 +00000200000400000110180000000000000000000200008800024018000000000100001000000402000000000000001400002020008001000000020000008002 +00000200000400000110180000000000000000000201008810024018000000000110001000000402000000000000001400002020008001000000020000008002 540 ClC1=CC=C(C(O)C2=CC=CC=C2)C=C1 -0000000000000000000000000000000000000000000000000000000000000000000000000000000000400000000200000000210000000400000800000000a000 -0000000000000000000000400000000000000000000800010100000000000000002000000000008000400040000200004000210042000400000800008000a000 -0000080000000000208000400008000100000000000800010100000000000000002000000000008000400250000200004000210042000400008800008000a000 -0000080000000800208000400009000100000000000800010100000000000000002020000000008000400250000200004000210042000400008800009000a000 +0000000000000000000000000000000000000000000000000000000000000000080000000000000000400000000200000000200000000400000800000000a000 +0000000001000000000000400000000004000000000004010100000000000000080010000000000000400040000200000400200040000480000800000000a000 +0000000001000000108000400000040004000001000004010100000000020000080010000000000000404040000200000400300040000480000800000100a000 +0000000001000001108000400000040004000001000004010100000000020000090010000000040000404040004200000400300040000480000800000100a000 541 OCCN(CCO)C1=CC=CC=C1 -00000000000000000000000004000000008000000000000000080000000100000000000000000000004000000002000000000000000000000028000000000000 -00000000000000008000004004000008008000008000000001082000000100000000000000000000004000000002000000000000000000000028220000000000 -00000000000000008080004004010008008000008000000001082000000100004000000000000010804000000002000000000000008000000028220000000000 -00000000000000008080004004010008008000008000000001882000000100004000000000000010804000000002000000000000008000000028220000000000 +00000000000000000000000000000000008010080000010000000000000000000000000000000000004000000002000000000000000000000028000000000000 +00000000000000000800004000000000008010090000010001000000000000000000000000000000004000180002000080002000000000000028000000000000 +00000000000000000880004000000000008010090000011001000000800000000000000800000020004000180002000080202000000000000028000000000000 +00000000000000000880004000004000008010090000011001000000800000000000000800000020004000180002000080202000000000000028000000000000 542 O(C(=O)N1CCNCC1)CC -00000000200002000004000000000000000800000010000000400000000000004400000000000010000000000000000000000000000000000000000000000000 -00000000200002000004000000000000300800002010000000400000000100804c00000000000010000000000000000000000000000000000000000002000000 -00000000200002000004000000000000300800002010000000400000000100804c00000000002110000000008000000000008000000000000004000022000000 -00000000201002000004000000000000300800002010000000400000000100804c00000000002110000000008000000000008000000000000004000022000000 +00000000000002000004000000000000008000000010100000400000000000000000000000000010000004000000000000000000000800000000000000000000 +00000000000002000004000000008000008000102010180000400000000000000000000000000010000804020000000004000000000800000000000000000000 +00000000080002000004000000008000008010142110180000400000000000000000000000000012000844020000000004000000000800000000000000000000 +00000000080002000004000000008800008010142110180000400000000000000000000000000012000844020000000004000000000800000000000000000000 543 S1C2C(=CC=CC=2)N=C1SSC1SC2C(=CC=CC=2)N=1 -00400000000000000000000000000000000000000000000200000000001000000000000000000000004000000006020000000000000010000000000000000000 -00400000000000000000000100010000000000000000000201800100001000000000000040000000004000000406020000010000000010200000000000000000 -80400002000000000000000100010000000000080000000201800100001000000402000040000000004000200406120000010000000018200000000000000000 -80400002000000000000000100018000000001080000000201800100001080000402000040000000004000200406120000010000000018200000000000001000 +00000000000000020000000000000000000000000000000000000000001000000000000000000000044000000202020000000000000010000000000000000000 +00000040010000020000000000000000000000000000000001000000001200000000010000002000044000040202020000200000000010000000000000020000 +00000040010000420000080000010000000000000000400001010000001200000000010080102000044000040202020000200000000010000000010000820000 +00000440010004420000080000010000000000000000400001010000001200000000010280102000044000040202020000200000000010000000010000820080 544 O(C1C=C(C=O)C=CC=1O)CC -00000000000002000000000000000000000000000010000000000000000002000000000000004400200080000000000000000000400001000408000000000000 -00400000000002000000000000000000000000000010000000010100400402000000080000004400200080004000000000000000400001000408000040000000 -00410000000002000000000000000000000000040110000000010100400402010000080000084420200080004000000000000200400001000408000040000000 -00410000000002000000000000000000100000040110000000010100400402014000080000084420200080004000000000000200400001000408000040000000 +00000000000002000000000000000000000000000010000000000000000000000000000000004400200080000400000000000000400001000408000000000000 +00000004000002000020000000000000000000000010000000000100400000000000080000004400300080080400000000000000400001000408000040000000 +00000044000002000020000000000000000800000010080000000100400000010000080000004400300080090400000000000000400001081408000040000000 +00000044000002000020000000080000000800000010080000000100400000010000080000004400300080090400000000000000400001081408000040000040 545 S(=O)(=O)(N)C1=CC=C(NC(=O)C)C=C1 00000200000101000000000000008000000002000000000000000000000000000000000000800010004000200000000000000000000000000108000000000000 -00000280080101000000000000008000008402000000000000100000000000000001000000800010024000200000000000000000000000000108200000000000 -00008280080101000000000000008000008402000000100000100000000000000001000000800010024000200000000040000000800000100108200000000000 -00008280080101000000000002008000008402000000100000100000000000000001004000800010024000200000000040000000800000100108200000080000 +00000288080101000000000000008000008402000000000000000000000000004001000000800010024000200000000000000000000000000108200000000000 +00000288090101000000000000008000008402000000000000200000000080004001000000800010024000200008000000000000000000100108200000000000 +00001298090101000000001000008000008402000000000000200000000080004001000000800010024000200008000000000000000000100108200000000000 546 OCCN(C(C)C)CCO -00000000000000000000000000000000008002000000000000000000000100000000000000000000400000000000200000000000000000000020000000000000 -00000000000000000000040000000000008002000000000000000000000100000000000000000000400000000000200000001000000010000020200000000000 -00080000000000000000040000000000008002000000000000000000000100000000000040000000400000000000200000001000000010000020200000000000 -00080000000000000000040000000000008002000000000000000000000100000000000040000000400000000000200000001000000010000020200000000000 +00000000000000000000000000000000008002080100000000000000000000000000000000000000400000000000000000000000000000000020000000000000 +00000000000000040000000000000000008002080100000000000000000000000000000000000008400000000000000080004000000000000020000000000000 +0000000000000004000000000200000000800a080100000000000000000000000000000000000008400000000000000080004000000000000020000000000000 +0000000000000004000000000200000000800a080100000000000000000000000000000000000008400000000000000080004000000000000020000000000000 547 O=C1C2=C(C=CC=C2N)C(=O)C2=C1C=CC=C2N -00000000000004000000000008020000000000000000000020000000000000000000000000000000005000000002000000000000000000040008000000000000 -00000004000004000000000008020000000000000010000020000020000000000000000004000000005000000002000000000000010000048008000000000000 -00000004000004020000000008020000000000000010000020020120000000000000000004000000005000000002000200000800010000058018000000000000 -00000004000004020000000008020000008000000010000020020120000000000000000804004000005000000002000200000800010000058018000000000000 +00080000000004000000000000020000000000000000000020000000000000000000000000000000005000000002000000000000000000040008000000000000 +00080000000004000000000000020008000000000000000020000020000000000000000004000000005000000082000000000000000000440008000000000000 +000800000000040a0000000000020008000000000100010020400020000002000000000004000000005200000082000000000000000000440008000000000000 +000800000000040a0000000000020008000000000180010020400020000002000000000004002000005200000082000000000000000040440008000000000000 548 S(O)(=O)(=O)C1C=C2C(C(=O)C3C(C2=O)=CC=CC=3)=C(O)C=1O 00000000200000000000000000028000000000000000000020000004012000000000200000000000005000000002000000000000000001000400000000000000 -00000000200000000004000000228000008200000000000021000006212000001000200000000002005000000002008020000000000001000400000000004000 -0000000420480000000401000022800000a210000001000061040006212000001000200000000002005001000002008020000000040001080400000000004000 -0400000420490000000c21000022800000a2100000019000610400062120000010002000000000020050050000020080200001000420010a0400000000004000 +00000000200000000004000000228000008000000000000021000004212000001000240000000002005010000002008000000000080001000400000000004000 +0000000420080000100440000022800000800000000100006100000421200000108024000001000200501080000200c000000000080001080400000000014000 +0000000420080000900440000022800000c0000400010080610000042120000010803400000108060a501080000200c000000000080201080400000000014000 549 ClC1=CC2=C(C(=O)C3C(C2=O)=CC=CC=3)C=C1 -00000000000000000000000008020000000000000000000000000000010000000000000000000000005000000002000000002000000001000008000000008000 -0400000600000000000000000802000040800000000000000100000001000000000000040000000000500040000200000000200000000101000800000000c000 -0400100600000001000000001802000050800000000000004100000001000000000000050000000000500040000200000000200001000101004800000000c000 -040010260000000100000000180280005080000000000400c100000021000000000000050000008000500040000200000000200001000101004800000020c000 +00080000000000000000000000020000000000000000000000000000010000000000000000000000005000000002000000002000000001000008000000008000 +0008000000000000000020000002000000800000000000000100000001000000100000040000000000500040000200000000200000000140000802000000c100 +8008000400000000000020000002800008800000000000004100000001000000100000040020000000500040000200000000204000200140000802000002c118 +8008000400000000000024000002800008800000000000004100000001000000100000040020000008500040000200002008206004600140000802000002c118 550 O(C1=CC(O)=C(C(=O)C2C(O)=CC=CC=2)C=C1)C -00000000000400002000000000000000080000000000000004000000000020000100000000000010206000000002000000000000000001000408000000000000 -00000010040400002000000008000220080000001000001005000000000020020100000000000010206000000022000010000000000009000408000000000000 -000000100c0420002000000008000220080000001000041005040000000020020100200000028010206000000022000010000000080809000408004010000000 -000000100c0420002000008008000220080000041000041015040000000060020100200000028010206000000022000010000000080809000408044010000000 +00000000010400000000000000000000080000000000000004000000000020000100000000000010206000000002000000000000000001000408000000000000 +00000010050400000000000008000220080000001000000005000000000020000100000000000010206000000002000000008000000009000408000100020000 +000000100d1420010002000808000220080000001000000005000000020020000100000000000010206000008002000000008000400809000408004100020000 +000000100d142001000200080800022008000000100000000500000002002000010800000000001020600000800200000000820040880900040a044100020000 551 S(O)(=O)(=O)C.O(C1C[C@@H]2N(C)[C@H](CC2)C1)C(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000a00000100000002008000000000000000040000000000002000000000000000000000004080000002020000000100000000001018000000000000 -00000000020a00000100004002008000000008000008040001000000002000000040000000000080004080000002020100000300800800001018000000000000 -00000000020a01000180004002088000000048000008040001000000002000000040000000010080404080002002120108000300800c00001018000000000000 -00000000020a01000180004002088000008048000008240001000000002000000140000000010080444080002002120108000300820c00001018000000100000 +00000000000a00000100000002008000000000000080000000000000002010000800000000000000004080000002000000000000000000001018000000000000 +00000000010a00000100004002008000000008000084040001000000002c14000800000000000000004080000002000000000000000000001018000000000820 +40000000010a00000180204002008000000008000085040801000000002c94000800400000000000014080000002000000000000000000001018300001000820 +44004000010a00000180204002008000000008000085040801000000002cd4000800400000000010014080000002080000000010000000001018300001000820 552 ClCCC1OC2C(=CC=CC=2)C(=O)N1 -04000000000000000000008080000000000004000000000000000000010000000000000000000000085000000002000000000000004000000020200000000000 -0400440000000000000800808000000000a004000000000001000000010000000000000000000000085000000002000000000000004000000620200008000004 -2400448408000000000800808000000000a004000000000001000000050000008000000001100000885002000002000000000000004000000620200018000004 -2400448408000000000800808000000000a004000000000001000200050000008000000001100000885002000002000020000000004000000620200218000014 +04000004000000000000000000000000000004000000000000000000011000000000000000000000005000000002000000000000004000000020200000000000 +04000004000000000000000000000000008004004100800001000000011000000000000000080200005000000002001000080000024000000020200000000000 +04000004002001080000008000000010008004004100800001000000011000000001000440080200005000000002001000080000024000080020200000000000 +04000004402001080000008000800010008004004100800001000000011000000401000440080a00005000000002001000080000024000080020200000000000 553 ClC1=C(C)C(Cl)=C(O)C=C1C 00000000000000000000000010000040000000000200100000000000000000000000000000000000200000000000000000000000000001000400000000008000 -02000800000000000000000010000040000000000200100000000000000000000000000000000000200010000000100000000000000001000400800000008400 -02000800000000000000001010000040002000000200100000000000000200000000000000000000280010000020100000000000002001000400800000008400 -02000800000000000000001010000040002000000200100000000000000200000000000000000000280010000020100000000000002001000400800000008400 +02000800000000000000200010000040000000000200100000000000000000000000000000000000200010000000100000000000000001000400800000008000 +020008000002000000002000100000400020010002001000000000000000000000000000000000002000100000a0100000000000400001000400800000008000 +020008000002000000002000100000400020010002001000000000000000000000000000000000002000100000a0100000000000400001000400800000008000 554 S([O-])([O-])(=O)=O.OC1C2=C(C=CC=[NH+]2)C=CC=1.OC1C2=C(C=CC=[NH+]2)C=CC=1 -80000000000000000000000000008000000000008000000000000000000020000010000000000040004000002002000000000000000200000408000000000000 -80000000000100000000000000008000000000009000200000000000000060000010000004000040004200002003000000000000400200000408000000000000 -80000004000100001000000000808000000800009080200000000000000460000010000004000044004200002003000000000000400200000408000000800000 -80000004000100001000000000808000000800009080200000000000000460000010000004000044004200002003000000000000400200000408000000800000 +80000000000000000000000000008000000000008000000000000000000020000000000000000040004000002002008000000000000200000408000000000000 +80000000000000000000000000008000000002089004200000000000000020000000000404000040004000002003008000000000400200000408000000000000 +8000000000000000000000000800800000080208900420100000000000002000000000040400004400c000402003008000000000500200000408000000000402 +8000000000000000000000000800800000080208900420100000000000002080000000040400004400c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e804000008200000001010008000040840880 +00000000400000000000000000000000000000000000000000000000000000000000000000000000004000000002000000000000000001000008000000000000 +01000000400000000000000100000000100000000000000401000000000000000020000000000000004000000002000000000000000001000008200000000000 +01002000400000004000800100000000100000000000000401000000800000000020000000801000004000000002000080100000000401000008200000000000 +01002000400000004000800100000000100000000000002401000040800000000020000000801000014000000002000080104000000401000008310000000000 557 ClC(Cl)(C(OCCOC1C(Cl)=CC(Cl)=C(Cl)C=1)=O)C -00000000000000000000000000009010000012000000000000400000000002004000000000000010000000000000000400000000000001000020000000008000 -00000004000000000000000000009010000012000000000000402022004002004000020000080010004000000000212400000000000001000020000000008000 -00004004200000000008000000009010000092000080000000c02022004002004010020000084010004044000000212400000400000001000020000000008000 -00004004200000000008080000009010000092010080000000c02022004002004010020001084050004044000000212400000400000001000120000000408000 +00000000000000000000000000009000000012000000000000400000000000000000000000000010000004000400000400000000008001000020000000008000 +00000004000000000000004000009008000212400000000000400000000000000000002000000094000404000400002420000000008001000020000000008000 +00000004000080010000004001009008000212400000500000400000100000000080002000000094000404800400002420000080108001000020004000008000 +000200040040800100000040010090c8000212400000500000400000100000000080002000000094020404800400002420000080108001000020004008008000 558 O=C1N(CO)CCN1CO -00000000000000000000000100000000000000000000000000000000000000000400000000200000001000000002000000000000000000000020000000000000 -00000000000000000000000100000000000000000400000000004000000000000401000000200000001000000002000000200000000000000020000000000000 -00000000000000000000000100000400000000000400000000004000000000000401000000200000001000000002000001200000000000000020000000000000 -00000000000000000000000100000400000000000400000000004000000000000401000000200000001000000002000001200000000000000020000000000000 +00000000000000000000000000000000020000000000100000000000000000000000000000200000001000000002000000000000000000000020000000000000 +00000000000000000000000000000000020000000000100000000800000800000000000000200000041000000002000000000000000000000020000000000001 +00000000000000000000000000000000020000000000100000000800000800000000000000200000041000000002000000000000001000000020000000000001 +00000000000000000000000000000000020000000000100000000800000800000000000000200000041000000002000000000000001000000020000000000001 559 [Cu+2].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C 00000000000000000000020000000000000000000000000000000000002000000000000000000000000000000000000010800000000000000001000008000000 @@ -3354,40 +3354,40 @@ O=C1N(CO)CCN1CO 00000000000000000000020000000000000000000000000000000000002000000000200000000000000000000000000010800000000000000001000008000000 560 O=C1C=C(C(O)=O)NC(C(O)=O)=C1 -00000000000000000000000000000000000000010000000200000000000000000000000000000010003000000000000000000000000005000002000000000000 -00000000000000000008000000000000000000010000001200080000000000000000000000000210003000000000000000000000000005001002000000000000 -00000000000000020408020000000000000000010000001200088000000000000000000000000210003000000000000000000000000005001002000000000000 -00000000000000020408020000000000000000010000001200888000000000000000000000000210003000000000000000000000000005001002000000000000 +00000000000000000000000000000000000000014000000000000000000000000000000000000010003000000000000000000000000005000002000000000000 +00000000000000000000000000000000000000014000100000000000020000000000004000000010003000000000000000000000000005001002000000000000 +00000008000000000000000000000000000000014000100000000000020000000000004000400010003000000000000000000000000005101002002000000000 +00000008000000000000000000000000000000014000100000000000020000000000004000400050003000000000000000000000000005101002002000000000 561 O(C(COC(=O)CC)COC(=O)CC)C(=O)CC -00000000000000100000000000008002000000000010000000004000000000004000000000000010000000000000000000000000000010000000000000000000 -0000000000000010000000000000800200000000001000000000404008000000400000000000001000000000000004000000000000001002000000000000000c -0020004000000010000000000020800200000000001000000000404008000000400000000000001000000000030004000000000800001002000000000000000c -0020004000000010040000001220800200000000001000000000404008000000400004000000001000000000030004000000000800001002000000000000000c +00000000000000100000000000008002000000000010000000000000000000000000000000000010000004000000000000000000000010000000000000000010 +000400000000001000000000000080020000000000100000100000a0000000000000000000000010000004000000000000000000010010000000010000000018 +000400000000001000000000000080020000000400108800100000a0004200000000000000000010000004000000000000000000010010000800010000000018 +000400000000001000000000000080020000000400108800100000a0004200000000000000000010404004000000000000000000010010400800110000000018 562 [Na+].[Na+].[Na+].[Na+].[Na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a4000100000000000000000080000200000000008800000 563 N1(CCNCC1)CCN -00000000000000100004000000000000000000080000000000401100000000000400000000000000000000000000000000000000000000000000000000000000 -00000000080000100004100000000000000000082000000000401100000100000400000000000000000200000004000000000000000000000000000000000000 -00000000080000100004100000000000000000186008000000401100000100000400000000000000000200000004000000000000000000000004000000000400 -00000000080000100004100000000000000000186008000000401100000100000400000000000000000200000004000000000000000000000004000000000400 +00000000000000100004000000000000000000080008100000400100000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000100004000000000001000000082008100000400100000000000000000002000000000400020004000000000000000000000000000000000000 +00000000080000100004001200000001000000082008100000400100000040000000000002000000000400020004000002000000000000000000000000000000 +00000000080000100004001200000001000000082008100000400100000040000000000002000000000400020004000002000000000000000000000000000000 564 S(O)(=O)(=O)CCO.S(O)(=O)(=O)CCO.O(CCCCCOC1=CC=C(C(N)=N)C=C1)C1=CC=C(C(N)=N)C=C1 -00004000040000000000000001009000008000000000000000000000002042000000000000080000006000000000000000000020001000000028000000000000 -00004410040000000000000001009200008080000000000020000000002042000800000000080002806000400040000000000020001000060028000000800000 -00004410040000000000000001009200008080000800000020000000003042000800000001080002806000400040000800000020001000470028000000800000 -00004410040000000008000001009200008088000800000020000000083042400800000001080012806000400040000800000020001000470428000000800000 +00004000040000080000000000009000008000000000000000000000002040000000000000080000006000000400000000000020001000000028000000000000 +00004011048200080010000000009000008000000000000020000000002040000808000000080002806002400440000000000020001100000028000000000000 +000042110482000800100000000090000082000000000040200100000020400008080000000a0002806002400440000000000020001100100028008000000000 +080042110482000880101000000090000082000001000040b00100000020400008080000000a0002806002400440000000000020001100100028008000000000 565 O(CCC(CCCC(C)=C)C)C(=O)C -00000008000000000000000000001000000003000000000000000001000040004000000000000010000000010008400000000000000000000000000000000000 -00000008800000000000000000001000000103000000002000000001000042004000000000000010000000810008c00000000404000000000000000000000001 -00100008800000000000000000001000000103000000006000000009000042004000000000000012000000810108c00000000404000000000004000000000001 -0010000880000000000000000002100000010300000000e000000009000042004000000000010012000000810108c01000000405000000000004000000000001 +00000008000000000000000000001000000002000000000000000009000040000000000000000010000004000008400000000000000000000000000000000000 +0000000a000000000000000000001008001002000000040000000009000040000000000400000010400005000008400000400000000000000001000000000000 +0000000a000000000000010000021008001002800000040000000009000040000000000400000010400005100008400008400080000000000001000000000002 +0000000a000000000100010000021008001002800000040000000009000040000000000400800010400005100008400008400880000004000001040000000002 566 Cl[Si](Cl)(Cl)CCC 00000000000000000000100400000000000000000010000000000000000000000000010000000000004000000000000000000000000000000000000000000000 @@ -3397,45 +3397,45 @@ Cl[Si](Cl)(Cl)CCC 567 SC(=S)OC(CC)C 10000000000000000000000000000002000002000010000000000000000000000000000000000000000000000010000000800000000010000000000000000002 -10000000020000000000000000000002040002000010000000000000000000000000000000000000000000000010000000800000000010000080000000200002 -10000000020000000000000000000002040002000010000000000000000000000000000000400000000000000010000000800000000010000080000000200002 -10000000020000000000000000000002040002000010000000000000000000000000000000400000000000000010000000800000000010000080000000200002 +30000000020000000000000000000002040002000010000000000000000000000000000000000000000000000010000000800000000010000000000000200002 +30000000020000000000000000000002040002000010000000000000000000000000000000000000008000000010000000800000000010000000000000200002 +30000000020000000000000000000002040002000010000000000000000000000000000000000000008000000010000000800000000010000000000000200002 568 OC(NC(=O)CCCCCCCCCCC)(C)C -00000000000000000000000000008000000001000010000000000008800040000000010000000010000000000000000000020001000000000000000000000000 -00000040000000000000000000008000000001000010000000000008810a60000000010000000010800000000200000000020001020000000000000000000000 -00080040000000000000000000028000000001000010000000800008810e60000000010000020010802000000200000000020001028000000080000000000000 -00080040000000000000000000028000000001001010000000840008810e60810000010000020010802000400200000200020001028800000080000000000000 +00000000000000000000000000008000000000000010000000000008800040000000010000000010000000000000000000020001000000000000000000000000 +00000040000000000000000000008000000000000010000000000118800260000000010000100010800000000200000000020001000000000000000000000000 +00000040000000000000000000228000002000000010000000800118800260000100050000120010800000000200000000020001000000000000000400000000 +00000040000000000000000000228000002000000010000000c00118800260110100050000920012800000c00204000000020001000000000000000400000000 569 O(CCCCCCCCCCCC)C(=O)C(C)=C -02000008000000000000000000001000000002000010000100000000000040004000010000000010000000000000000000000000000000000000000000000000 -02000008000000080000000000011000000002000010002120000000000060004000010000000010800000000200000000000000000000000040000000000000 -02000008000000080140000000011000000002000010002120800000010460004000010000020010800000000200000000000000000000000062000000000000 -02000008000200080140000000011040000002200010002120800420010460804000010000020010800000400200000200000000000000000062000000000000 +00000008000000000000000000001000000002000010000100000000000040000000010000000010000004008000000000000000000000000000000000000000 +0000280a000000000000000000001000000002000010000120000000008060000000010000000010800004008200000000000000000000000000000000000000 +0000280a000000000040000000201000000002000010000120800800008060000000010000020010800004008200000000000000002000010000000002000000 +0000280a000008000040000000201000000002000010000120c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b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e000092504440022018100002880010800301085004801880804400004000000010106003000002600000000081200800000088000001001000 +000000000000060000000000000000100000000800181000000040040008000000000000000000100040050000020000000000000000000000a8000000000000 +00000004140006000002004000020010100000080018100101004004804880800000000000000018004c050000020000201000000000000000a8000001000000 +002100841400060000820040000200101000000800181001010040048048a0801040000000000018006c050001020000201000000000008000a8000081000002 +002900841400060000820040000201101000000800181001014140048048a0801040000020000018006c150001020100201000000080028000a8000081000002 572 P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@H](O)[C@@H]1O)(OP(OC[C@H](O)[C@H](O)[C@H](O)CN1C2=C(C=C(C(=C2)C)C)N=C2C(=O)NC(=O)N=C12)(O)=O)(O)=O -00000000000004000000008000000040000200800a0000010480401000110000402c000008000004001300000000000208000000000005010422000008001000 -00000041488084000000488108004040200200800a30008504a0401080110000406c010088001004001300080000000288001488000005010522444008441000 -0a0000434880c488000048c109004842200600808a34848504b040108011000e406c0100880130058013000804000002e800148800090d010522c44008c41001 -0a0801434880c488001048c30d084843200600a88a34848504b050908011000e506c0100880130058053000804003082ea00148800094d030522e5c008c41001 +0010000c000004000000000010000040000200800a00000104000000001000004028000008000004801300000400000208000080200005010422020008000010 +0210000c000084002001000098000044200301808a001085042000008010110040280000b8000084831740000400080208000480201407010522420008040410 +0a90208d510084402005100198800445200311828a061085042800009410110048280001b8008084933740000400282208000484201c07030562420008048410 +0e90208d51008440600d100398900545208311828a061085042830009410511048280001b80082849b37400004002822a8000484301c07031f62420008148410 573 N1C(C)(C)C=C(C)C2C1=CC=CC=2 -00000000000000000000000000000040800000000200000004008008010010000000000000000000004000000002000000000000000000000000000000000000 -00000000000000002000001000000040c08000000200000005808008010010000000000000000400004000000002000000000000000000000010004000000000 -00000004000000002000001000000040c08000120200000805808008010010000000080000040400004000000042000000000000000000000010004000204000 -00000004000000002000001000000040c08000120200000805808008010010000000080000040400004000000042000000000000000000000010004040204000 +00000000000000000000000000000040800002000200000004000008010010000000000000000000004000000002000000000000000000000000000000000000 +00000000000000002200001000000040808002000200000005820008010010000000000000081000004000000002000000000000000000000000000000000000 +000010040000000022000010000000c2808002000200001005820008010010000000408000081000004000000002000000000002000000000000000000004000 +000010040000000032000010000000c2808002000200001005820008010010000000408000081000004000000002000000000002000000000000000000004000 574 S(O)(=O)CO 00000000000000000008000008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000020000020200000 @@ -3445,9 +3445,9 @@ S(O)(=O)CO 575 O(C1=CC=C(O)C=C1)C 00000000000400000000000000000000000000000000000000000000000000000100000000000000006000000100000000000000000000000408000000000000 -00000010000400000000000000000000000000000000000000000000000000020100000000000000016002400100020010000000000000000408000000000000 -40000010000400000000000000000000000000000000000000001000000000020100000000000040016002400100020010000000000000000408000000000000 -40000010000400000000000000000000000000000000000000001000000000020100000000000040016002400100020010000000000000000408000000000000 +00000010000400000000000000000000000000000000000000000000000000000100000000000000006802400100020010008000000000000408000000000000 +00000010000400800000000000000000080000000000000000000000000000000100000000000000006802400100020010008100000000000408000000000000 +00000010000400800000000000000000080000000000000000000000000000000100000000000000006802400100020010008100000000000408000000000000 576 [K+].N#[C-] 00000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000001000000000000000000000000000000 @@ -3456,88 +3456,88 @@ O(C1=CC=C(O)C=C1)C 00000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000001000000000000000000000000000000 577 S(=O)(=O)(NC1=NC=CN=C1OC)C1=CC=C(N)C=C1 -00000000000504080000000000008000000200000008200000000000000000020100000000800000004000000000000000000000000000000088000000000000 -000000000005040800068000004280000002000000082000000400000000000201010000008000000248000000080000000080000000000000a8000001000080 -0000800000050408000680000042800000060000000824008004000000200042010100000080000002e8800002180000000080040000000000a8000001000080 -0000800000050408000680000042800000060000000824008004000000200042010108000080080002e8820002180000000080040000000000a8000021000280 +0000000000040c000000000000008000000200000000200000000000000000020100080000800000004000000040000000000000000000000088000000000000 +0000000000040c000006000000028000000200000000200000000000100000420101880000800400024000000040000000000000020000010088000003004000 +0000000000048c040006000000028000000200000001200000000000122000420101880000800400026400000040000000080000221020010088000003006000 +0000000000048c040086000000028000000200000001200000000000122000420101880040802400026420000040000000080000221020010088000103006000 578 S([C@H]1OC([C@@H](NC(=O)[C@H]2N(C)C[C@H](CCC)C2)C(O)C)[C@H](O)[C@H](O)[C@H]1O)C -0000000000000000100000000200000200000a800811000100000000000000000000410000000012080080000020000010000000000004800420000000000000 -0000000000000004900000000a00000200000a8008110001000000048009080008004108040000120c0080010020000010540000100004800420000000002000 -0000000000000004900008100a80004200002a8008110001000800048009080008004108040010120c1080050020000010540000100004800420040000002840 -0020000020002004900028100a80004a00002a8428110001000800048009080008004108040011120c1080050021000010540000100004800420040000202850 +00000000000000000000060002000002100002800a11000100000080001000000000410000000010000080000020000000000100000004000420000000000000 +00600000000000008001060402000002100002804a11000100020880001800022000410005000010001080000020000000004100000804001420000000000800 +00600000010080008001060602000002100002904a110001000208800018000220404100250000110010c4200020000000004100000804001424000000020800 +04600000010080008001060606020002100002904a114001000208800018004230484100350040110010c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a0001000001080000002000000400000000000100000020000000000002000 -000080004000000080000000000000100020000000000000000000050000000000a0001000001080000002000000400000000000100000020000000000002000 +000080004000000080000000000010100020000000000001000000050000000000a0001000001000000002000000400000000000100000020000000000000000 +000080004000000080000000000010100020000000000001000000050000000000a0001000001000000002000000400000000000100000020000000000000000 581 C12C3=C4C=CC=C3C=CC=1C1=C(C=C2C=C4)C2C(=CC=CC=2)C=C1 -00000000000000000000000008000040000000000000000020000000010000000000000000000000004000000002000000000000000201000008000000000000 -04000000002080000008000008010050008000000000200021101000010000000000800004004000004000000082000000000000010201000008000004020000 -0400000400248000010800014801005400820010000824022114100001000100003184200402400000400000018208000000000001020100000800000c020000 -0400000400248080010800014801005400820410000824022114900021000100003184200402400000400000018209000000000041020120802800122c022000 +00080000400000000000000000000000000000000000000020000000010000000000000000000000004000000002000000000000000201000008000000000000 +0008000040008000000000000000000000820102000020002100000041080400000080002400000000400000008200000000000000020100000822c004000000 +8008010440018000400000000000000000820106808020002500000041084500a40080002480000000410000008200000002000000020100004822c104000800 +80180144400180004000000008080200008201468080300035080000510a4500a40080002480000000410000208200000002000000020100004822c105000800 582 C12C3=C4C=CC=C3C3C(C1=CC1C(C=2C=C4)=CC=CC=1)=CC=CC=3 -00000000000000000000000008000040000000000000000020000000010000000000000000000000004000000002000000000000000201000008000000000000 -04000000002080400000000008000050008000000000200021000000010000000000800004400000004000000082000000000000000201000008001004000000 -0c00000400228040000000010a00005004800020000020042100000001001104002180000440000008400000818200040000000010020100000800100c000408 -0c00000400228040000000410a0040501c8000228000300c210100800100110400218000044000000c400000818600040000000010020100000800100c000408 +00080000400000000000000000000000000000000000000020000000010000000000000000000000004000000002000000000000000201000008000000000000 +00080000400000400000000000000000008000000000200021000000010800000000800004000040084000000002000010000000000201000008225004000000 +000a0004420001400000000000000000008400000080240021000000010c01040180800004808040084000008802001410000000100201000008225004000400 +000a0004620001400002000000000100018400024080240821000100010c01040180800044808060084000008802001410000000100201001008225004001400 583 N1C2C3C(C4=C(C=2C=CC=1)C1C(=CC=CC=1)C=C4)=CC=CC=3 -00000000000000000000000008000040000000000000000020000000010000004000000000010000004000000002000000000000000000000008000000001000 -240000000020000000000100180000c0008000000000000021100000010002004000000004414000004000000002100000000000010000000008000000001000 -240002040028000000000100581000c0008000080000060021104010010002004000000004414020004000000102100001080000010000000609000000001400 -240002040028000000000100581000c4008000080000060021104050010002004200000004414020004000000102100001080000010080008609000400001408 +00080000400000000000000000000000000000000000000020000000010000004000000000010000804000000002000000000000000000000008000000000000 +20080000400000000000010000000200008200000000000021020000010802004000000000014002804000000082080000000000040000000008220000000000 +20080004400000005000010000000a000082000000000120210200000128820040802000028140028041000000a2080000020002040000000408320001000000 +20280004400040005002810000000a000083000000000120210200000128820040802000028140028041000000a21a0000020002040000001408320201000000 584 N1C2C3=C(C=CC=2)C2C(=CC=CC=2)C3=CC=1 -00400000000000000000000008000000000000000000000020000000010000004000000000010000004000000002000000000000000000000008000000000000 -00400080000010000000000008000000008000000000000021000000010002004000040004410000004000000002000000000001010400200008001000000000 -00400084080011006000000048000000008000000000100021000000010002084000040004410000004200200002000000000001018400200408001000000430 -00400084080011007000000048000000008000000000104021000000010002084000040004410000006200200002000100200001018400200408001400000430 +00080000000000000000000000000000000000000000000020000000010000004000000000010000004000000202000000000000000000000008000000000000 +00080080000000000000000000000000008000000000001021020000010800004000010004010000004000000282000000000001040000000008001000000000 +0028008400000000001000000000000000800010000000106106200001080000c000010004010000004000200282000008800003044000010008001000000400 +0028008c00000000001000000000000000800010000000106106201001080000c000010004010000004000300282000008c00003044000010008001000000402 585 C12C3C(=CC=CC=3)C=CC=1C1C(=CC=CC=1)C=C2 -00000000000000000000000008000040000000000000000000000000010000000000000000000000004000000002000000000000000000000008000000000000 -04000000002080000000000008000040008000000000000001100000010000000000000000000000004000000002000000000000010000000008000000000000 -04000004002480000000000048000040008000000000040001100000010000000001000000000000004000000102000000000000010000000008000001008000 -04000004002480000000000048000040008000000000040001100200010000000401000000000000004008000102000000000000010000000008000001008000 +00080000400000000000000000000000000000000000000000000000010000000000000000000000004000000002000000000000000000000008000000000000 +00080000400002000000000000000000008200000000000001000000010000000000000000000000004000000082000000000000000000000008224000000000 +00080004400002004000000020000000008200000080000001000000010400002000000000800000004000000082000000020000000000000008224000000000 +00080004400002004000000020000000008200000080000001000000010400002000080000800000004000000082000000020880000000000008226000000000 586 S1C2C=CC3C(C=2C=C1)=CC1C(=CC=CC=1)C=3 -00000000000000000000000008000040000000000000000000000000010000000000000000000000004000000002000000100000100001200008000000000000 -00000000202000000000000008000040000000040200000001000000030000000020000000400000004000000082000000100200110001200008400800000040 -080000402020000000003000080000400000000402000000010000000300200000210001004000010050000001868000001002801100012000084008000000c0 -080040402030000000003002280000400200000402000000010000000300200000210001004080110050000001868000001002801100012000084809000000c0 +00080000400000000000000000000000000000000000000000000000010000000080000000000000004000000002000000000000100001200008000000000000 +00080000400000000100000100000000100000000000020001000000010800000080000000000040004000000082000000000000500801200008e00004000000 +00082000400020000101000100000000100000000000024001080100090800040080080000800040004000000082000004000000500c01200008e00004100000 +00082000400020000301000102000000100000000000024001080100890818041080080000800040084000400082000014000000500c01200028e00004100000 587 N1C2C(=CC3C(C=2)=CC=CC=3)C2C1=CC=CC=2 -00000000000000000000000000000040000000000000000000008000010000000000000000000000004000000002000000000000000001000002000000000000 -00000000002000000080400000000040408000000000000001008000010000000000000000000000004000004082000080000200000001000002000000021000 -00000004026000000080d00000002040408000000000000001008000010000000000000000010000084000004182900080000200100001000012000000021200 -00200004026000040080d00000002040408000000000000101088000010400000000000000010000084100084182900080000200300001000012000000021200 +00000000400000000000000000000000000002000000000000000000010000000000000000000000004000000002000000000000000001000002000000000000 +00000000400000000200000100000000008002000000002001000000010001000000000000000040004400000002000080000000001001000002200000020000 +00002004400200000200800100000080008003400000002001000000010001020000000000800040004404000002000080000000011001000042200004120000 +0000200440020080020080010000009000800340000400200100000001020102000000000080004000440400000200018000002001110100004220000c120020 588 S1C2C(=CC=CC=2)OC2C1=CC=CC=2 -00000000000000000000000080000000000000000000000200000000000000002000000000000000004000000002020000000000000000000000000000000000 -00004000000000000000000080010002004000400000000201000000000000002000000000000000004000000002020000000000000000000000000000001000 -0000400000000000000000008001000202400040000000020100000000000000a000002000000000004000008002120000200000000020000000010000001000 -0000400000400000000000008881000202400040000000020100000000000000a000002000000000004000008002120000200000000020000000010000001000 +00000000000000020000000000000000000000000000000000000000000000002000000000000000004000000002020000000000000000000020000000000000 +00000000000000020000000000000000100200000000000001400000000000002000000000000000004000000002021000000000000000000020000000020000 +00000001000000020000000000000010100200000000000001500000000000002000001080000200004000000002021000000000000000000020000000820400 +00000001000200020000000000000014100200000000000001500000000000002000001080000200004000000002021002000000000000000020000000820400 589 O1C2C1CCC1OC12 -00000000000000000000000000000000000000000000000000000000000020000000000000000000000080000000020000000000000000000020000000000000 -80000000001000000000000000000000000000000000000008000000000020000000000000000000000080000000020000000000000000000020080000000000 -80000000001000000000000000000000800000000000000008000000000020000000200000000000800080000000020002000000000000000020080000000000 -80000000001000000000000000000000800000000000000008000000000020000000200000000000800080000000020002000000000000000020080000000000 +00000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000800000000000000000820000000000000 +00000000000000000000400000100000000000000000000000000000000010000000000000000000001100000000000800000000000000000820000000000000 +00002000000000000000400000100000000200000000000000000000000010000000000000000000001100000000000800400000000000000820040000000000 +00002000000000000000400000100000000200000000000000000000000010000000000000000000001100000000000800400000000000000820040000000000 590 O1C2C1CCCCCCCCCC2 -00000000000000000000000000000000000000000000000000000000000020000080000000000000000000000000020000000000000000000020000000000000 -00000000000000000000010000000010000000000000000040000000000020000080000200004000000000000000020000000000000000000020000000000000 -00000000010000000080010000000010020000000000000040000000000028000080000200004000000000001000020000004000000000000020000000000000 -00000000010000010080010000000010020000000000000040000000000028000080000210004000040000001800020000204008000000000020000100000000 +00000000000000000000000000000000000000000000000000000000000010000080000000000000000000000000000000000000000000000820000000000000 +00000400000000000000000004000010000000000000100000000000000010000080000000000000000000000800000000000000000000000820000000000000 +00000400000000000010000004000010000000000008100000000000000010000080000000000000000000000800000004004000000000000820000080000001 +00000400000000000010000004000014000000000028100040000000004010000080000010000000000000000800000044004000000000000820008080000001 591 S1CSCSC1 00000000000000000000000000000000004000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000400 @@ -3546,130 +3546,130 @@ S1CSCSC1 00000000000000000000000000000000004000000000000000000000000000000000001080000000000000000000000000000000000000000000008000000400 592 [Br-].O(CC[N+](C(C)C)(C(C)C)C)C(=O)C1C2C(=CC=CC=2)OC2C1=CC=CC=2 -0000010000000000000000008000100000000200000000400000000000000000600000000000001000c000400802000000000000000100000000000000000000 -0010410000000002000000008000100080000200000000400100000000000400600108000000001000c100400802000000000000000100800000001000401000 -0210410000000002100000008000100080000208000000400100000000002408e00108000000001000c100480822000000000040000100800000001000c01200 -0290410000000002100000008000100080000208000000400120000000002408e00188000000801000c108480822000000000040000100800000001300c21200 +00000104000000000000000000001000080002000000004000000000000000002000000000000010004004400002000000000000000100000020000000000000 +00000104000000000000000008011000880002000000104001410000000000002100000000000010004004400002201040000000000100800020000000000000 +00000104000000000000000008211010880002100000144021410002000000002100000010000010004004420022a01040000000000100800020000000000000 +0000010400000000040000000821501088000214000014402141000200000000210000001000001000400642002aa01040000000000100a00020020000000000 593 O=C(N)C(C(C)C)CC=C -00000000040044040000000000000000000002000000000000000000000000000000040000000010000000010000000080000000000000000000000000000000 -00000000040054040000000000000000000002000000000000000008000400000100040000000010000000010000000080000000100000000000000000000000 -00000000040054040000000000000000000002000000000000000009000400000100040000000010000000010000000080000000100000000000000000000000 -00000000040054040000000000000000000002000000000000000009000400000100040000000010000000010000000080000000100000000000000000000000 +00000800040044040000000000000000000002000000000000000000000000002000000000000010000000000000000080000000000000000000000000000000 +00000800040444040000000000010000000022000000000000020000000000002000000000000010000000000000000080000000000000000000001000000000 +00000800040444040000000000010000000022000000000000020000000000002000000000000010000000000000000080000000000000000000001000800000 +00000800040444040000000000010000000022000000000000020000000000002000000000000010000000000000000080000000000000000000001000800000 594 O1N=C(C)C=C1C -00000000000000000000000000000800000000000200000000000040000000000000000000000000000000000000000000000000000001000000000040000040 -00000000000000000000000000800800000000000200000000000040000000000000800000000000000010000000080000001000000001000000000040000040 -00000000000000000000000000800800000000000200000000000440000000000000800000000000000010000000080000001000000001000000000040000040 -00000000000000000000000000800800000000000200000000000440000000000000800000000000000010000000080000001000000001000000000040000040 +00000000000008000000000000000800000000000200000000000000000000000000000000000000000000000000000000000000000001000000000040000040 +00000000000008000000000000000800000000000200000000000000004000200000000000000000000000000000080000000000000001000400000050000040 +00000000000008000000000000000800000000000200002000000000004000200000000000000000000000000000080000000000000001000400000050000040 +00000000000008000000000000000800000000000200002000000000004000200000000000000000000000000000080000000000000001000400000050000040 595 O(C(CC)(C)C#C)C(=O)N 00004102040000000000000000008000000000000010000000000000000000080000000000000010000000000000000000000000000000000100200000000000 -00004102040000000000000000008080004000000010004000004000000000080000000000000010000000000000000000000000000000000100200000000002 -00004102040000000000000000008080004000000010004000004000000000080000000000000010000000000000000000000000040000000100200000000002 -00004102040000000000000000008080004000000010004000004000000000080000000000000010000000000000000000000000040000000100200000000002 +00004102040000000000000000008080000000000010004000004000000000080000000000000010000000000000000000000000000000000100200020000002 +00004102040000000000000000008080000000000010004000004000000000080000000000000050000000000000000000000000000000000100200020000002 +00004102040000000000000000008080000000000010004000004000000000080000000000000050000000000000000000000000000000000100200020000002 596 FC1C=C(/C=C(/C2=CC=CC=C2)\C2=CC=CC=C2)C=CC=1 -00000000000000000000000001000000000000000000000000000000000400000000000000000000044000000002000004000000600001000008000000000000 -00800000800000000000004001200082000000000000000001000000000402000000000004000000044000010206000044000000600001000008000000000000 -0080000080000000008000400120808200000000000000001100000000040200000000210400000004420001020600004400000061000100000a000480000100 -0080000080000000008000400120808200000000000000401100000000040300000000210400000014420001020600004400000061000100000a000480008100 +00000000000000080000000000000000000000000000000000000000000400000000000000000000044000000002000004000000600001000008000000000000 +00000000000000080000004000200000000000001000000001000000008402000000000004040400044000000206000044000000600001000008000000040000 +00000000100000088080024000200008000000001080000001004000008402000000000004040400044000000306000044000000600001000008010400040100 +00200000100000088080024000200008000000201080000001004001008402000000000004040400044000000306000044000000600001000008010400040100 597 OC(=O)C(NC(=O)CCN)CC1NC=NC=1 -80000000000000100000000000000002000001001000000000000180800000000000000000800010002000000000200002000000000004000000000010000000 -80000040000000100000000000000002000001011000000000000181801000000000000000800810002000000004200002010100000004000000c40010000040 -80000040800000100000000000000002000001011002000000000181801000000000000800800810002000000006200002090100000006800000c48010000040 -80000040802000100020000000000002000011011002000000000181801000000000000800800810002000000006200802090100000006800000c48010000040 +00000000000010100000000000000002000000001000000000000188800000000000000000800010002000008000200002000000000004000000000000000000 +00000000000010100000000000000002000000001000400000000189801000000000030000800010002082108000202012000000000004000000000040000000 +00000000100010100000000000000002002000001000401000000189811000008000030000800410002082148000202012400000000004000000000040000000 +00020000100010100000000000000002002200001000401008000189811000008000030000800410002086148000202012400000000004000000000040000000 598 FC12C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F 00000000000000000000000000000008000100000000000000000000000000000000000000000000000000000000000000080000000000000000000000000000 00000000000020000000000000000008000100000000000000000000000000000000000000000000000000000000000000080000000000000010000000004000 00000000000020000000000000000008000100000000000000000000000000000000000000000000000000000000000000080000000040000010010000004200 -00000000100020000000000000000008000100000000000000040000000100000000000000000000000000000000000000080000000040000010010000004200 +00000000100020000000000000000008000100000000000000040000000000010000000000000000000000000000000000080000000040000010010000004200 599 O[N+]([O-])=O.N(C(C)C)(C(C)C)C(N)=N 00080000040000001000000000000000000002000000000000020000000000000000000000000002400000000000000000000000009000100000000000000000 -00080000040000001000000000000000000002000000000000020000000000000000000008000002400000001000000000000000009400100000000000000000 -00080000040000001000000000000000000002000000000000020000000000000000000008000002400000001000000000000000009400100000000000000000 -00080000040000001000000000000000000002000000000000020000000000000000000008000002400000001000000000000000009400100000000000000000 +00090000040000001000000000000000000002000000000000020000000000000000000008000002400000000000000000000000009400100000000000000000 +00090000040000001000000000000000000002000000000000020000000000000000000008000002400000000000000000000000009400100000000000000000 +00090000040000001000000000000000000002000000000000020000000000000000000008000002400000000000000000000000009400100000000000000000 600 ClC1=CC2=C(NC(CCCN(CC)CC)C)C3=C(N=C2C=C1)C=CC(OC)=C3.S(O)(=O)(=O)C.S(O)(=O)(=O)C -00000000000400220100000008028000000202000010000800000200003140000100000000000004002000010000000000002000000001000018000000008000 -00000010000400630100080108028000400a02000010000800000200003140020104000400000104002000410000000008002140102009000018000002208800 -00000010040c00730120080108028000410a02000050000800000200003148230104000400000304002001410001000008002140102009084018008002248802 -0000001004ac00730320080108028000410a02000052080800000200203149230104002400000304002405514001000108002140142009284018008002248802 +00080000000400020100000200028000000202080010000800000008003040000100000000000004002000000000000000002000000001000018000020008000 +0128001000040002010028020002808000020208001000080000000800304004030080040000000400200840100008000000a000000009000018004820008000 +c1380010000400024100a8020002c08000020208003010080410020800314004030080040000100400204840140009000000a100004009000018004820008000 +c3380210000400024100a8030002c08000020208003010080410020800314004030080040004500400204840140009400000a11000c009000018005820008000 601 OC1C(C2CCCCC2)=CC([N+]([O-])=O)=CC=1[N+]([O-])=O.N(C1CCCCC1)C1CCCCC1 -0000010000000000400000000010100000000000000000000002000c000000000080000000000002000000000000020000000000000001020400080000000000 -0000050040000001400008000010101100000000000000001002000c000000000080000000084002000000000000020000000100000041020408880000000000 -0000050040000001400008000010101101000000040000203002000c06000200008400000008400a001000000000020000004500000041024408880000002000 -00000500c0000001400008000010101101000000040108223002000c06004200008400000008400a001000000000020000014500000041024408880008002400 +0000010000000000000000000010100000000000040000000002000c080010000080000000000002000000000000000000000000000001000400000000000000 +0000010050000088000000000410101000008800040000080002000c480010020880000100000002000000000001000000000000000001001400000000000000 +00000100702010880000020004101010080088000400000c0002000c480010020880000110100002000002000001080002000000000001001400004020800000 +01000100702010880000220004101010080088000400000c0002800c484010020880000110104002000002000001084002000000000401001400004020800000 602 Cl.N(CC)(C1=CC=CC=C1)C(N)=N -0008000004000002000000000000000000000000001400000008000000000000000000000000000000400000000200000000000000100000000a000000000000 -0008000004000102000000400000000800000000801400000108000000000000000000002000000000400000000200000020080000100000000a000000000000 -0008000004000102048000400001000800000000801400000108000000000000000000002000000000400000000202000020080000100000000a000000000400 -0008000004000102048000400001000800000000801400000108000000000000000000002000000000400000000202000020080000100000000a000000000400 +00080000040000020004000000000000000010000014000000000000000000000000000000000000004000000002000000000000001000000008000000000000 +00480008040000020804004000000000000010000014000001000008000000000000000000200000004000080002000000000000001000000008000000000000 +00480008040000020884004000000000000010000014000001000008000000040000000800200000004000080002000000000000001000000008000000042000 +00480008040000020884004000000000000010000014000001000008000000040000000800200000004000080002000000000000001000000008000000042000 603 FCC(=O)N(CCCC)CCCC -00000000000000001000000000000000000000000010000000000000000140000000010000000010001000000000002000000000008000000000000000000000 -00000000000000029000000000000000000000000010000000008000000160000000010000000010001000000000002000000000018000000000000000000000 -00004000000000029000000800100000008000000010000000008000000160000000010000000010001000000000002000000000018000000000000000000000 -00004000000000029000000800100000008000000010000000018000000160000000010000000010001000000000002000200000018000000000000000000000 +00000000000000000000000000000000000000080110000000000000000040000000010000000010000200000000002000000000008000000000000000000000 +00000000000000000000000000000000000200080110000000000000000060000000010000000010000200800000002020000020008000000000000100000000 +00000400000000000000000000000000000200080110000000000000200060080000010000000010000200800000002021000020008000000000000100000000 +00000400000000000000000000000000000200080910000000000000200060080000010000000010000200800000002021000020008400000000000100000000 604 ClC1C=C(C(F)(F)F)C=CC=1Cl 00000000000000000000000000000000000000000000000000000000000000200000000000000000000000002000000c00000000000001000008000000008000 -00001000000000000000000000000000000000000000000000000020000000200000000000000010040400002000000c00000000000001000148000000008000 -00001000000000000000000000000000000000000000000000000020000008220000000001000010042400002000000c00000000000001000148000020008000 -00001000000000000000000000000000000000000000000000000020000008220000000001000010042400002000000c00000000000001000148000020008000 +00001000000000000000000000000000000200000000000000000000000000200000000000000010040400002000000c00000000000001000148000000008000 +00001000000000000000000000000000000a00000000000000100000000008220800000000000010040400002000000c00000000000001000148000000008000 +00001000000000000000000000000000000a00000000000000100000000008220800000000000010040400002000000c00000000000001000148000000008000 605 N(CCCC)(CCCC)C(N)=N -00080000040000001000000000000000000000000010000000000000000140000000010000000000000000000000000000000000001000000000000000000000 -00080000040000001000000000000000000000000010000000008000000160004000010000000000000000000000002000000000001000000000000000000000 -00084000040000001000000000000000000000000010000000088000000160004000010800000000000000000000002000000000001000000000000000000000 -00084000040000001000000000000000000000000010000000088000000160004000010800000000000000000000042000000002001000000000000000000000 +00080000040000000000000000000000000000080110000000000000000040000000010000000000000000000000000000000000001000000000000000000000 +00080100040000000000000000000000000200080110000000000000000060000000010020000000000000000000000000000000001000000000000100000000 +00080100040000000004000000000000000200080110000000000000000060080000010020000000000000000000000000000000001000000000000100000000 +00080900040000000004000000000000004200080110000000000000000060080000010020000000000000000000000000000000001000000000000100000000 606 FCC(OCC(CCCC)CC)=O -00000000000000000000000000008002000000000010004000004000000040004000010000000010000000010000002000000000008000000000000000000000 -00000008000000000000000000008002000000000010004000004000000060806000050000000010000000010000002000000000008000020000000000000802 -00000808000000000000000000008002000000000010004800004000000060806000050000008190004000010000002000000000008000020000000000000802 -0000080800000000000000200000800200000000001000480000400000006080e000050000008190204000010000002000000000048000020000000000000802 +00000000000000000000000000008002000000000010004000000008000040000000010000000010000004000000002000000000008000000000000000000010 +00000000000000000000000000008082000000000010004000140028000060000000010004002010800004000000002000000000008000000002000000000010 +00000000000000000004000000008082000000000010004000140028000060000000010004002010800004000600002800000000008000000002200000000810 +0000000000000000000400000000808200000000001000400014002800006004000001000400a030800004000600002800000000008000020002200000000810 607 FC(F)(F)COCC(F)(F)F 00000000000000000000000000000000000000000000000000000000000000000000000000100000000000000010000800000000000000000000000004000000 -00000000000000000000000000000000000000000008000000000000100000000000000001100000000000000010000800000000000000000000000004000000 -00000000000000000000000000000000000000000008000000000000100000000020000001100400000000000010000800000000000000000000000004000000 -00000000000000000000000000000000000000000008000000000000100000000020000001100400000000000010000800000000000000000000000004000000 +00000000000000100000000000000000000000000000000000000000100000000000000001100000000000000010000800000000000000000000000004000000 +00000000000000100000000000000000010000000000000000000000100000000000000001100400000000000010000800000000000000000000000004000000 +00000000000000100000000000000000010000000000000000000000100000000000000001100400000000000010000800000000000000000000000004000000 608 BrCCCCCCCCCCF 00000000000000000000000000000000000000000100000000000000000040000000000000000000000100000000000000000000008000000000002000000000 00000000002000040000000000000000000000000100001000000000000040000000000000000000800100000000000000000002008000000000002000000000 -00000000002000040000000000000000000000000100001000800000000040000000000002000040800100000000000000000002008040000000002000000000 -00000000002000042000000000000000000000000100001000800000000040000000000002000040800100400000040000000002008041000000002000000000 +00000000002000040000000002000000000000000100001000800000000040000000000000000040800100000000010000000002008000000000002000000000 +00000000002000040000000002000000000100000100001000800000000041000000000000000040800100400000010000000002008000000000002000000008 609 P(OC(C)=CC(OC)=O)(OC)(OC)=O 00000004000400000000000000000000000002000000000000000000000001002020000000000010000000000000800000008000001000000000040000000000 00000004000400400000000010000100000002001000000000000000000001002020000000000214000000000000880000008000001000000000040000000000 -01000004000400400800000010000100000002001000000000000000000001002020000080000214000000000000880000008000001000001000040000000000 -01000004000400400800000010000100001002001000000000000000000001002020000081000214000010000000880000008000001000001000040000000000 +00800004000400400800000010000100000002001400000000000000000001002020000000000214000000000000880004008000001000001000040000000000 +00800004000400400800000010000100000002001600800000000000000001002020000000000214000000000000880004008000801000001000040000000000 610 FC1=CC2C(CN(C)C)=CNC=2C=C1 -00002000000000000000020008000800000000000000000000000040000000000000000000000000040000080000000000000000a00001000008000010000000 -00002000000010000000020088000800080004000080000001000440000002000010000000000000040000080002000000000000a00001000008000010000001 -00002001000010000000021088101800080004000080000001000440040006000010000000000000040000480002000000000000a20001200008008010000001 -00002001000010000000021089101804080004010080000001000440040006000010000000000000040001480002000000000000a20001200008008010000001 +00082000000000000000020000000800000000000000000000000040000000000000000000000001040000008000000000000000a00001000008000000000000 +08082000000000000000020080000800080005000000000000000440004002000000000000000001040000008000400000000008a00001000008000000000080 +080820000000000040000200800018000802050000000000000004400040020108000100000000010c0000008000400000000008a08001000008000080000080 +080820000000000040000200800018000812050000000000000004400040020908000100000000010c0002008000400000000008a08001000088000080000080 611 FCC1=CC=CC=C1 00000000000000000000000000000000000000000000000000004000000000000000000000000000004000000002000000200000008000000008000000000000 -00000000000000000000004200000000200000000000000001004000000000000000000000000000004000000002000000200000008000000108000000040000 -00000000000000000084004200000000200000000000000001004000000000000000000000000000004000000002000001200000008000000108000000040000 -00000000000000000084004200000000200000000000000001004000000000000000000000000000004000000002000001200000008000000108000000040000 +00000000000000000000004000000002200000000000000001004000000000000000000000000000004100000002000000200000008000000108000000000000 +00000000000000000080004000000002200000000000000001004000008000000000000000000000004100000002000001200000008000000108000000000000 +00000000000000000080004000000002200000000000000001004000008000000000000000000000004100000002000001200000008000000108000000000000 612 FC1C=C(C)C=CC=1 00000000000000800000000000000000000000000200000000000000000000000000000000000000044000000002000000000000200001000008000000000000 -00000080000000800000000000000002000000000208000000000000000002000000000004000000044000000002000010000000200001000008000000000000 -00000080000000800000000800000002000000000208000000000000000002000000000004000000044000000002000010800000210001000008000000000000 -00000080000000800000000800000002000000000208000000000000000002000000000004000000044000000002000010800000210001000008000000000000 +00000080000000800000000000000000000000000208000000000000000002000000000004040000044000000002000010000000200001000008000000000000 +00000080000000800000020800000000000000000208000000000000000002000000000004040000044000000002000010000000200001000008000000001000 +00000080000000800000020800000000000000000208000000000000000002000000000004040000044000000002000010000000200001000008000000001000 613 FB(F)F.O(C)C 00000000000c00000000000000000000000000000000000000000000000000000000000020000000000000000000000000000020000000000000000000000000 @@ -3684,34 +3684,34 @@ IC(F)(F)C(F)(F)F 00000000000000000000000000000000000008000000000000000000000000000400000000000000000000000000000800000200004000000000000000000000 615 [I-].S1C(C(O)(CC[N+](C)(C)C)C2=CC=CC=C2)=CC=C1 -00000000000000000000000000801000000000000000004002000000000000000000000000000000004800002002000200100001100000000008000000001000 -00000000000000000000024000801010000000000020004007000004000000084000100000010000004800002002040200100011100000000008000000001100 -00000000000000104080024000801010010000040020004207000004000000084000100000010000004840012002040240100011100000000018000000001100 -00000010000000104080024000801010010000040020004207000004000000084000100000010000004840012002040240100011100800000018000000081100 +00000000000000004000000000801000000000000000004002000000000000000080000000000000004000002002000200000001100000000008000000001000 +00000000000000004000004000801000000080000020004003002004000000080080100000010000104000003002000300000001100000000008000000011100 +00000000000000004080004000801000000180048020004003002004000000580082102000010000104000003002000300000001100000000008001000051100 +00000000000000004080004000801000000180048020004003002004000000580082102008010000114000083002000300000001100000000008001000051100 616 OC1=CC2[C@]3([C@H](C)[C@@H](CC=2C=C1)N(C/C=C(/C)\C)CC3)C -0000000000000000000000000000000080000200060000100000080400000000040000000000400000004000010200000001000000000100040a000000000020 -0008000028020000000000000004000080000200060080100004080401000002040000000000400000006000010200001001040004000102040a000020100020 -00080000280200000000000000140401800002000600801010060a0401002002040000000400401000006000018200001801240004000902040a400020100020 -00080000280200000000000000148401820002000640801010060a0401002002040008004401401000007000018300001801240004800902040a400020100020 +0000000000000000000000000000000082000200060010000800000400000000000000000000400000004000010000000000000000010100040a000004000020 +0008000000000000000000000014008082400200060110000a04000400000102000008000000400000004000011000003000000080210100040a000004000020 +0809000000000000000000000014008082400281060510000a0400040000010200000c400000400000004200011002003000000080a10100040a080084100020 +080900000000000000000000001c008082400283060510000a0400040000014200000c400000400000804200011002103004400080a10110040a080084100020 617 O=C1C2(C)C(C3C(CC2)C2C(=CC(O)=C(O)C=2)CC3)CC1 -00020100000000000000000000000000800008000002000000000004000000000000010000000000601000000000020000000000000001100400000200000000 -0002011000000008000000000000000088200800000200000000002450108004400001000000000060100000000002000000008000000110040000020000020a -00020110000000088000000800020000a9200800800200000000102450108004400801000000004060500040000402000000208400001110040000020000220a -00020310000040088000000800020000a9200800800200000080902450108004400801000080004060500040280402000000288400001130048000020000220a +00020100000000000000000000000000800000000000000000000004000010001000000000000000201040004000000000000000000101000400000000000000 +90820100001000804000000000000000800001000004040000000004c00010001000000000000000201040004000010000100000002901000400000000000100 +94830180001000824000010000002000800201000004040000100004c000100290000400000000002010c0004400010000100000002901004480000000000300 +94830190001000824000010000002010800201000004040000100004c004100a90000400000800002010c000440001a000180000002901004480200000000310 618 P(OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C[C@@H]1O)(O)(O)=O -00020000000001000000008000000040000000000200000004080000000000400024000008000000001080000000400008000000000000000422000000000000 -00020800000041004000008000000040000004000200000004088000000080400024000008002000021080000000400008000001000000100422000010040008 -0002080000004100400000800000004000000400020000040408800020008040003400100800200082108000000040018800000100000030052200001006000a -0002080000004100400000800000804000000420020000040408900020008040003400100804200082108000000040118840000100000030052200101006200a +0012000400000000000000000000084000000000020000000000000000000040002000000800000000108000000040000c000000200000000422020000000000 +0012001400000000200000000000084480401000020000000000000000004040002000000a00200000108000000244400c000000200000000422020080000000 +0012001400200000a001000000000844c0405010020000000040000000004040002000000a00200000108000000344400c021000202000000422020080002000 +0012001400200000a001020100000844c0405010020000000040000001004040002000000a0020000010c000000346400c021000202000000422020080002801 619 [As](F)(F)C1=CC=CC=C1 -00000000000000000000000000000000000000000000000000000000000800000000000000000000004000000802000000000000000000000008000000020000 -00000000000000000000004000000000000000040000000001000000000800000000000000000200004000000802000000800040000000000008000000020000 -0000000000000000008000400000000000000004000000000100000200080000000000000000020000c000000802000000800040000000000008000000020000 -0000000000000000008000400000000000000004000000000100000200080000000000000000020000c000000802000000800040000000000008000000020000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000004000000802000010000000000000000008000000020000 +0000000000000000000000400000000000000000000000000180000000000000000000000000080000400000080200041000000000000000000c000000020000 +0000000002000000008000400000000000000000000000000180000000000000000000000000080800400000080200041000000000000000000c000000020000 +0000000002000000008000400000000000000000000000000180000000000000000000000000080800400000080200041000000000000000000c000000020000 620 FC1=CC=C(N)C=C1 00000000000004000000000000000000000000000000000000000000000000000000000000000000044000000000000000000000200000000088000000000000 @@ -3721,27 +3721,27 @@ FC1=CC=C(N)C=C1 621 ClS(=O)(=O)CCCCCCF 00004000000000000000000000008000000000000000000000000000000040001000000004000000000100000000000000000000008000000000000000000000 -00004000000080000000000080008000000000000000001000000000000040001000000004000000800100000000000000000002008000000000000000000000 -0000400000008000000000008000800000000000000000120000000000004000100000000e000040800100000000000000000002008000000000000000000100 -0000400000008004000000008000800000000000000000120000000000004000100000000e000040820100000000000020000002008000000000000000000100 +00004000000080000000000080008000000020000000001000000000000040001000000004000000800100000000000000000002008000000000000000000000 +00004000004080000000000080008000000020000000001000000000000040001000000004000040800104000000010000000002008000000000000000000100 +00004000004080000008000080008000000220000000001020000000000040001000000004000040800104000000010000000002008000000000000000000100 622 FCCCCC#C 00000000000000000000000000000000000000000000000000000000000040000000000000000000000110000000000000000000008000000100000000000000 -00000020000000000400000000000000000000000000001000000000000040000000000000000000400110000000000000000002008000000100000000000000 -00000020000000000400000000000000000000000000001000000000000040000000080000000030400110000000000000000002008000000100000000000000 -00000020000000000400000000000000000000000000001000000000000040000000080000000030400110000000000000000002008000000100000000000000 +00000020000000000000000000000000000000000000001000000000000040000000000000000000600110000000000000000002008000000100000000000000 +00000020000000000000000000000000000000000000001000000000002040000040000000000020600110000000000000000002008000000100000000000000 +00000020000000000000000000000000000000000000001000000000002040000040000000000020600110000000000000000002008000000100000000000000 623 FC(F)(C(F)(F)C(O)=O)C(F)(F)F 00000000000000000000000000000000000020000000000000000000000000000400000000000010002000000000000800020000000004000000000000000000 -00000020000000000000000000000000000020000000100000000000000000000400000000000010002000000000000800020010000004000000000000020000 -00000020000000000000000000000000000020000000100000000000000200000400000000000010002000000000000800020010000004000000000000020000 -00000020000000000000000000000000000020000000100000000000000200000400000000000010002000000000000800020010000004000000000000020000 +00000020000000000000000000000000000020000000000000000000000000000400000000000010002000000000000800020010000004001000000000020000 +00000020000000000000000000000000000020400000000000000000000000000400000000000010002000000000000800020010000004001000000000020000 +00000020000000000000000000000000000020400000000000000000000000000400000000000010002000000000000800020010000004001000000000020000 624 F[C@@]12[C@]3(C)C(=CC(=O)C(C3)C)CC[C@H]1[C@H]1[C@]([C@](O)(CC1)C(=O)CO)(C)C[C@@H]2O -40000000000000000000600000000000820000000402002000000004000000000004000000008010041000004200020000080004000101020420000000000400 -4008008000002000010060000000000182000000040200201000000400000400008400420000c0500411000042000240000c0004000101020422000000802420 -4008008000002000050064004000040182000000040200201000004e0200040a008430424000c0500411000042000340000c0004000101020422100008812420 -4308008000002000050064004000040182000000840200201000014e2208040a008430424400c0502415000042000340000c0014000101020622100408812420 +40000000000000000000600000008000820000000400000000000004000010000004000000000010201000004200000000080004000101020420000000000000 +400004800020000040006400000880008200021004000000000000a4080010400004000200000010201080404200000000080004000101020428000080000000 +50000480042000a04000640a004880008200021004020008000040a40800104000040002004000102010884052000004000a0004000181020428000080100000 +50000480043000a04000642a004880008200025004020008000040a40800304100040002004000102090884052000004000a00140041812204a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c0005000000000000000000 -000000800000000000080000000000000200800102040000000000001400000000208800000000100000000000000000000000000c0005000000000000000000 -000000800000000000080000000000000200800102040000000000001400000000208800000000100000000000000000000000000c0005000000000000000000 +00000000000000000000000000000000000000010204000000000000040000010000000000000010000000000000000000000000000005000000000000000004 +000000000000000000000000000000080000000102040040000000100c0000010000000000000010000000000000000000000040000005002000000000000004 +100000000000000000000000000000080000000102040040000000100c0000010000000000000010000000000008000000000040000005002000000000000004 +100000000000000000000000000000080000000102040040000000100c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i](F)(C)(C)C 00010000000000000000000000000000000000000000000000000000000000001000000000002000000000000000000000000000000000000000000000000000 @@ -3786,34 +3786,34 @@ FC(F)(F)C1C(C(O)=O)=CC=CC=1 00000000000028000004000800000600000002011010000005001000000000200000000000000010004004000002000800000000000004000000040000000000 632 Cl.N(CC/C=C1\C2C(=CC=CC=2)C=CC2C\1=CC=CC=2)C -00400000000000000010000000080040000000000004200000000100010040000000000000000000004000000002000000000000000000000008000000000000 -00400000002000000014001000080040008000000004200001100100010040000480004000000000004000000002000000000000010000000008000000000010 -10400004002000100014001001080040008000000004240001100100010040080480004800000000084000000102000000000000090000000008000000000010 -104000040020001000140010010800400080000004042400011001000100400c0680204800000000084000000102000000000000090000000008000040000010 +00400000400000000010000000080000000000000004200000000100010040000000000000000000004000000002000000000000000000000008000000000000 +00400004400000000010001000080000008200000004204001000100010040000080004000000000004000000082000000000000000000000008200000000010 +00400004400000004010001000080000008200000004204001020101010440000080004080800000004000000482000000004000000001000008200000000010 +00400004400000004012001000182000008200000004204001020101010440000080104080800000004000000482010000004080000001000008200000000010 633 S1CC(C(O)=O)NC1 -00000000000000000000000000000000000000000018000000000000000000000000000000000010000000000100002000000000000004000000000000010400 -00000000800000000000000000000000000000000018000000000000000040000000000040000010000000000100042000000000000004009000000000010400 -00000000800000000000000000000000000000000018000000000000000040000000000040000010200000000100042000000000000004009000000000010480 -00000000800000000000000000000000000000000018000000000000000040000000000040000010200000000100042000000000000004009000000000010480 +00000000040001000000000000010000000000000008000000000000000000000000000000000010000000000100000000000000000004000000000000000400 +00000000040001000000000000010000000000000008000000000000000800000000000008004010000000000100000000000000200004000000000000040400 +00000000040001080000000000010020000000000008000000000000000800000000000008004010000000000100000000000000200004000000000000040400 +00000000040001080000000000010020000000000008000000000000000800000000000008004010000000000100000000000000200004000000000000040400 634 N1C2=CN=C(N=C2N=C1)N -00000000000004000000000000000000000200000000000000048080001000004000000000000000000000000000000002000000000000000020000010000000 -00000000000006000000000000000000000200000000000000048080029001084000000000000100000000000090000002002000000000000020000010000000 -2001000001000600000040000000400000020000000000000004808002b001084000000000800100000000000090000802006000000000000020000010000000 -2001000001000600000040000000400000020000000000000004808002b001084000000000800100000000000090000802026000000000000020000010000000 +00000000000004000000000000000000000202000000000000040080001000004000000001000000000000008000000002000000000000000000000000000000 +00008000000006000000000000000000000202100000008400040080001001004000000001000020000000008000000002100100000000000000000000000000 +00008000000106000002000000000000000202100000008c00040180001001004000000001000020000200008000000002100100020000000000000000280000 +00008000000106000002000000000000000202100000008c00040180001021004000000001000020000200008000000002100100020000000000000000280000 635 IC1C=C(C(OCCCN(CCCC)CCCC)=O)C=CC=1F -00000080000000000000000001001000000000000010000800000000000140004000010000010010000000080000000000000000200001000008000100000000 -00000080000000000000000001001040000000000010000c00008009000160004000010400010010000008080001000008000000200001140048000100000800 -08000080010000000000000001001044002100000010000c00008009000160004000090400410010000008080001000009000000300001150048000124000800 -08000080010000000000000001001044082100000010000c00808009000160004000090400410010000108080001000009002000308001150048001124000800 +00000000000000080000000000001000000000080010000800000000000040000000010000010010000004080000000000000000200001000008000100000000 +0110000200000008000000000000100000020008001008081000000000006000020001000001001000000e080001000000000000200001000008800120001000 +2110008204000008000000000000100000020008001148081000000001006000020001000001001000000e088003000020000040200001000008a00120005080 +2190008204000008000000000820100000020008001148081000000001006000020001400001001100000e088003000020000040210401000028a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lC(OCCF)=O -00000000000000000000000000001000000000000000000002000000000000004000000000000010000100000000000000000000008000000000000080000000 -00000000000000080000080000001000000000000000000002000000000000004000000000000010000100000000002000000800008000000000000080000000 -00000000000000080000080000001000000000000000000002000000000000004000000000000010000100000000012000000800008000000000000080000000 -00000000000000080000080000001000000000000000000002000000000000004000000000000010000100000000012000000800008000000000000080000000 +00000000000000000000000000001000000000000000000002000000000000000000000000000010000104000000000000000000008000000000000080000000 +00000000000000080000002000001000000000000000000402000000000000000000000000000010000104000080000000000000008000000000000080000000 +00000000000000080010002000001000000000000000000402000000000000000000000000000010000104000080000000000000008000000000000080000000 +00000000000000080010002000001000000000000000000402000000000000000000000000000010000104000080000000000000008000000000000080000000 639 FCCCCCCCCCO 00000000000000000000000000000000008000000000000000000000000040000000000000000000000100000000000000000000008000000020000000000000 00000000000000000000000000000000008000000000001000000000010040000000000000000000800100000000000000000002008000000020000400000000 -00000000000000000000000000010000008000000000001000800000010040000000008002000040800100000000000000000002008000000020000400000000 -000000000000000000000000000100000080000000000010008000000100c0000000008002000040800100400008000000000002008001000020000400000000 +00000000000000000000000000000000008000000000001000800000010040000000008000000040800100000000010000400002008000000020000400000000 +00000020000000000000000000000000008100000000003000800000010040000000008000000040800100400000010000400002008000000020000400000008 640 C1(C2(CCC1C=C2)C)(C)C -00000000000000000000000000000000800008000000000000400004000020000000000000000000000000000000020000000000000000800000800000000000 -00000000000000010000008000000088800008000000000000400014000020000000000000020000000000000100020000000000000000800000800000000000 -00000000000000010000008000000088800008000000000000400014000020000000000000020000000000000100020000000000000000c00000800000000000 -00000000000000010000008000000088800008000000000000400014000020000000000000020000000000000100020000000000000000c00000800000000000 +00000000000000000000000000000000800008000000000000400004000030000000000000000000000000000000000000000000000000800000800000000000 +00000000000000000000008000000080800008000008000000400004000030000000000000020000000000000100000000000000000000800000c00000000040 +00000000000000000000008000000080800008000008000000400004000030000000000000020000000000000100000000000000000020800000c00000000040 +00000000000000000000008000000080800008000008000000400004000030000000000000020000000000000100000000000000000020800000c00000000040 641 O[C@@]12C3C([C@@]4(C(CC3)=C[C@@H](O)CC4)C)CC[C@]1(C)[C@@H](C1C=CC(=O)OC=1)CC2 -0000000000000000000000000000000282000000000200000000000400000800000000800000800024100000000202200000000000410000040c000000000000 -c000000000002000010008000000000292008002000200000000a00400200c00203000800800801024108000000202200000000100416000040c000020000004 -c000000000012010014008204000000292048002000200004000a00620200c80203040800800801024148000800202200400000100516000840c000020200014 -c000808000012030014008204000000292048002000208004000a01620200c80213060810820801224148000800202200404000100516000840c000020201034 +00000000000000000000000040000002820000000800000000000004004018000000000000008000201000004000002000000000000100000408000000000000 +810000000000000040002c0040020002820000500900004000022004004018800008000000008000201000004001003000020000002120000408000000000000 +810000100400000240002c0840320082aa000050090000400002600420401880000800000840800020508000400102300102000000212000040a000100040000 +810000140440000240002c0840320082aa004052090000400002600420441880402802000a4081002050800040018234010200a000212000040a000140040000 642 OC(C1NCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 -00010000000000000000000000000200000000000010000000400000000000000080000000000000004000002002020000000001000000000008000000000000 -00010000000000100000004000400200000000000010000001c02404000000000080100000004000004000002003020000800001000000000008000000000000 -20010000000000100080004000400200000000040010000001c02404000000000080100000004000005040002003020000880001000000000288000000000000 -20010000000000100080004100400200000600040010000001c02404000000000080100000004000005040002003020000880001000000000288000000000000 +00010000000001000000000000000200000000000000000000400000000010000080000000000000004000002002000000000001000000000008000000000000 +00010000000001100000004004000200000000800000000001400405000010000080100000008000004000002002000000800001000000000008080000000000 +00010000000001100080084004000280000000840000000001400405000010000084100000008000004000082002000000800101000000000088088000000000 +000100000000011000a0084004000280000000840000000001400405000010000084100000008000004000082003000000840101000000000088088000000000 643 O([C@]([C@@H](CN(C)C)C)(CC1=CC=CC=C1)C1=CC=CC=C1)C(=O)CC -00004000000000000000020000008802000002000010000000004000000000200000000001000010004000002002000000000020000001000008000000000000 -0000400000020000000002400000880220000200081000081100408408000020080010000100001000400000a00200000000002000000100010e000000000000 -020040000002000000a082400000880620000204081020081100408448000020080010000100001000400000a00202000100002040000100010e020000080000 -02004000000a000000a0c2400000880620000204081020081100408448000020080010001100041000400000a00202000100002040008100010e020000080000 +00004000000000000000020000008802000002000010000000004000000000200000000000000010004000002002000000000020000001000008004000000000 +00004008008000000000024000008802200002000810100011004004000000200000100000000010004002002002004000000020000001000108014020000000 +00004008008020000084025000008802200002040810300011004004000000240000100004002010004002002002004001080020010001000108014028000000 +0000400800802000008402500000880220000204081030001100400480000024000010000400601000400200a002024001080030010001100108014028000000 644 [C@@]12([C@@]3(C)[C@@H]([C@@]4([C@@H](CC3)C(C)(C)CCC4)C)CC[C@@H]1[C@]1(C)[C@H]([C@H](CC1)C(C)C)CC2)C -00000000000000000000000000000000a0000a000000001000000804020000000080000000000000001000000000020000008000000000080000000000200000 -00000005012004002000004000400050a0000a000000085000000804020000008090000000000000001800000080060000808000008000080000000000200000 -00400c05012004002000004000600050b0000a00090008504000880402000000c890200002100000501900000080060000808000008100080800000000200010 -00440c0d012084002000004000600050b0000a00090408504000880602000000c890200002100000501910000080060202808000808100080800000080204410 +00000000000000000000000000000000800002000000000000000004000010020080000200000000201000004000000000008000000100000000000000000000 +20000000000000000200040000002000802003000003000000010004000010020090000204000000201000004044006000028000000100020000000800000000 +30000180020000000200060200002000802003008003000000210004000011028090001204000000201000004044006000028040000100020000c08810800000 +3000018002402000020006020000200080a00300c003000000210006000011028090001204000001201060044044006200028442000100020000c08810800040 645 OC(=O)C(=O)C(O)=O 00000000000000000000000000000004000000000020000000000000000000000000000000000010000000000000000000000000000004000000000000000000 -00000000000000000000000000000024000000000020000000000000000000000000000000000010000000000008000000000000000004000000000000000000 -00000000000000000000000000000024000000000020000000000000000000000000000000000010000000000008000000000000000004000000000000000000 -00000000000000000000000000000024000000000020000000000000000000000000000000000010000000000008000000000000000004000000000000000000 +00000000000000000000000000000024000000000020000000000000000000000000000000000010000000000000000000000000000004000000000000004000 +00000000000000000000000000000024000000000020000000000000000000000000000000000010000000000000000000000000000004000000000000004000 +00000000000000000000000000000024000000000020000000000000000000000000000000000010000000000000000000000000000004000000000000004000 646 OC1=C2C(C(=O)C3C(C2=O)=C(O)C=CC=3O)=C(O)C=C1C 00000000000000000000000000020040000000000200000020000004000000000000000000000000201000000000000000000000000001000408000000000000 -300000000000000000000000000200c0000000000200000020000004800000000000000000000000201010004000000000000004020001000408000040000000 -300001000000000000001000000202c0020004000200000020000004800040000000000000000c08201010004000000000000004020001000408400040000004 -300001000080000000001000000202c002000400020400002000020c800040000000100000000c0828101020400000000002000402000100040840004000020c +000000000000000000000000800200c0000000000200000020000004800000000000000080000000201010004000000000000200002001000408000040000000 +000100000000000000000000800200c400000000020000002000c004800000001000000080000000201010004800000000000200002021000408200040800004 +000500000000000200000000800200c400000000060000002008c004800000001000004082000000219010004800000000000200002021000418200040c00004 647 OC1=C2C(C(=O)C3C(C2=O)=CC=CC=3)=CC(O)=C1CO -00000000000000000000000000020000000000000000000020000004010000000000000000000000225000000002000000000000000401000420000000000000 -00000000000000000004000000220080008000000000000021000004010000001000000000000000225001000002000020000000000421000420800800004000 -000000040008000000040000002200808080000000050000610000040100000010008000000000002250810000020000200000020404210804a0800800004000 -060800040008000000040000002200808090008000058000610010040100000010008000000000002250890000020000200000020404210804a0800880004000 +00000000000000000000000000020000000000000000000020000004010000000000004000000000205000000002000000000000000401000420000000000000 +20000000000000000004000000220000008000000000108021000004010000001000844000000000205000000002000000000000000421000420000000004000 +20000004000800000004100000220000008000000001108061000004010480001000844000000000205100000002014000080000000421080420000000004000 +200000040008000000041000002200000080000000011080610000040104a00010408440800080002a5120000002014000080000000421084420000020004000 648 S1C2=C(C=CC(NCCN(CC)CC)=C2C(=O)C2C1=CC=CC=2)C -00000000100000020000000000020000000000800210200a20000000010100000000000000000000005000000002020000000000000040000008000000008000 -00008001108000020000000000030000028000800210200a2100000001010100100400000000800000500020001203000800000000204000000c000000008000 -00008415108000020000000000030000028000840210a01a210000000101058010040800000080004050002000123300080000000020c000000c00000a008400 -00048417108000020000000000030004028000842210a01a210810000101058010040800000080004050006004123300080000000020c000001c00000b008600 +00000080900000020000000000020000000000080210200820000000010000000000000000000000005000000002020000000000000000000008000000008000 +00000080980000024000000200020080028002080210200a21000020010800005000000000000000005000000002030000000000200000000008004000028000 +00000084980200024004200200220080028002080210200a210000a001880040500000000000000000520000400223008002000020004800000c004000828000 +00000494980200024004200204220080028002080210201a210000a801880040500000000002000000528200400223008002000028005800000c004500828000 649 C12(C(C(CCCC(C)C)C)CCC1C1C(C3(C(CC1)CCCC3)C)CC2)C -00000000000000000000020000004000800102000000001000000004000040000080000010000000040000014000020000000000000000000000000200000000 -000000008000600084000200080040008001020010000010040000040300490000800000100040400c0400014000020000204004000080000000000200840000 -00000000c00060008c000210080040088001020010004010858040040300498000800000100040400e0400014000020000205006800488082000020200840000 -20004000c000e4008c000310084040088001020010004010858040040300498000800400100040420e0400014200020060205006800488082180020200840000 +0000000000000000000002000000400080010200000000000000000c000050001080000000000000000040004000000000000000000100000000000000000000 +8000000020000080c00006080400600080010300008000010000000c0000500010c0000000001000010040104400000000500000000100000000000000004000 +8001000020000080c20006080400700080010310008000010000800c0400500010c0004000401000010040124410000021785001000100008080000000004200 +a001000020000080c20006080c00700080010310008000010020800c0500500010c000400040100001006012441200002178500101010000a080010000204282 650 O(C1C=C2C(CCN3[C@H]2C[C@H](C[C@H]2NCCC4C2=CC(OC)=C(OC)C=4)[C@@H](CC)C3)=CC=1OC)C -00000104000400000010000000000000000200000012000000400000000000000500400000000402400080000000080000100000000001000000000000000000 -00012104090444000810004000008000000200000012080000400008000002000500500000000402400180000000087000100000000001000000001000000200 -24012184090446000818004000008000000200000012080000410088000002409500500000200403411180100008087000100000040001800000401004006200 -240121a40904460008180040002080800202000600520a000041008800000241970059000020040f413180100008087000900804040001800200441004006200 +000011000004010000000000000000001002108000101000004000000000100001004000000004020000c0000000000000000000000001000000000000000000 +000011000004118000000000000082021002108040901000084000004000100001006000020804020000c0000200003000000000000001000000004010000810 +010011000004118200001000008082025012108040981000084050004004100001006080020804020010c0000210003000000010000001100000054030000830 +1100b10000041182020c90000280860250121080409810000a4050004005100001006080120804020011d0000218003000040010000001100210054030020830 651 O(C1C(C(CC)C)=CC([N+]([O-])=O)=CC=1[N+]([O-])=O)C(=O)/C=C(/C)\C -00000000000000000000020002000002000002000210000000020008000000102000000000000012000000000000000000008000000001020000080000000400 -1084000000000001000002000200000200000a00021000000002000c00000010200000000000001200002400000000000000800000004102400008000000a400 -1094200000000001000002000241200200000a00021000000002000c00000010200000000000043200002404000000000000c00000004102400088000000a400 -1094200000000001000002000241200200800a00021000000002000c08000010200000800000043200012404000000400000c0008000410240008a000000a400 +00000000000000000000020000000002000002000210000000020008080000102000000000000012000000000000000000009000000001000000000000000400 +0004000000000080000002000020000200000a00021000000002000c080000122808000000000012400020000001080000009000400001000000040000000400 +0004000000400080000002000020000200000a40021000800002000c0a0000122808000100000012402020000001080000009000400801000040040000000400 +0004000000400180000002000020000200000a40021040800002000c0a0000122808000100008012402022000801480000009000400801000040048000000400 652 O=C1NC(=O)NC2=NC=CN=C12 -00000200000000000000008000000000000240800000000000000000000000020000000000000000001000000000000000000000000000000002000000000000 -0000020000000000000440a288000080000240800000000080000000000000020000000400000000001000000000000000000000000000000002000000000000 -2210020080000000002440a288000080080240800000020080000000000000020000000400000000001000000020000000000000000000080002000001000000 -2210020080000000002440a288000080080240800000060080000000000000020000000400000000001000000020000000000000000000080002000001000000 +00000204000000000000020000000000000200800000000000000000000000020000000000000000001000000000000000000000000000000002000000000000 +00001204000000000004020008000000000200800000000080000000000000020200010000000000001000000000000000000000001000200002000000000020 +00011204010000000004020008000000000200800000004080000000000000420200010000000000005080000100008000000000001000280002000000000020 +00011204010000000004020008000000000200800000005080000000000000420200010000000000005080000100008000000000001000280002000000000020 653 OC(C(O)C(O)CO)C(O)CN -00040000000000100000000000000000000000000000000004000010000000000000000000000000000000000000000000000004000004000020000000000000 -00040000000000100000000000000000000000200000000004000010000000000008000000000000000010004000000000000104000004000020200000000000 -00040000000000100000000000000000000000200000000004000010000000000208000000020000000010004000000000000304000004000022200000000000 -00040000000000100000000000000000000000200000000004000010000000000208000000020000000010004002000000000304000004000022200000000000 +00040000000000100000000000000000000000000000000004000000000000000000000000000000000000000400000000000004000004000020000000000000 +00040000000000100000000800000000000000000200000004000010000000800000000000000000000000000400000000000004000004100020000000000000 +00040000020000100000000800000000000000000200000004100010000000800000000000000000000000000400000000000004000004100020080000040000 +00040000020000100000000800000000000000000200000004100010000020800000000000000000000000000400000000000004000004100020080000040000 654 OC1C(C(C)C)CCC(C)=C1 -00000000000080000000000000000002000002000202000000000000000000000000000000000000000000000080020000008000000000080400000000000000 -01001000000080000000000000000042000002000202000000000008000000000000000000000000000800000080020000408000800000080400000000000000 -01001000000080000000000000000042000002000202000000000008888000000000000000000000000800000080020000408000800401080400000000000000 -01001000000080000000000000000042000002000202000000000008888000000000000000000000000800000080020000408000800401080400000000000000 +00000000000000002000000000000002000002000200000000000000000010000000000200000000000000000080000000008000000000000400000000000000 +400000000000000020000100000000120000020002020000000000000000101000000002000000000000000000c0000000008000008000000400000000000000 +400000040000000020000100000000120000020002020000000000000000101000000002000000000000000080c0000000008000008000010400000010000080 +400000040000000020000100000000120000020002020000000000000000101000000002000000000000000080c0000000008000008000010400000010000080 655 ClC1=CC=C(C(O)C(O)=O)C=C1 -00040000000000000000000000000000000000000000000000000000000000000000000000000010004000000000200000002100000004000008000000008000 -00040000000000000000200000000000000000000000000100000000000000000020000000000010004000400006200000002100420004000008000000008000 -0004000000000000220020000000000000000000000000010000000000002000002000000000001000400040000620000000210042000400008800000000a000 -0004000000000000220020000000000000000000000000010000000000002000002000000000001000400040000620000080210042000400008800000000a000 +00040000000000000000000000000000000000000000000000000000000000000800000000000010004000000000200000002000000004000008000000008000 +0004000000000000000000000000000004000000000000010000000000000000080010000000001000400040000420000000200042000400000c000000008000 +0004000000000002100010000000000004000000000000010400000000000000080010000000001000400040000420000000300042000400000c000000008000 +0004000000040002100010000000000004000000000000010400000000000000080010000000001000400040000420000000300042000400000c000000008000 656 OC(C1NCCCC1)CC -00000000000000000000000000000002000000000010000000400000000000000080000100800000000000000000020000000000000004000000000000000000 -00000000000000100000000080400002100000000010000000400000000000000080000100804000000001000001020000000000000004000000000000020000 -00000000000000100000000080400002100000000030000000400000000000000080000100804000001001100041020000000000000204000000000000020000 -00000000000000100000000080400002100000000030000000400000000000000080000100804000001001100041020000000000000204000000000000020000 +00000000040001000000000000000002000000000010000000400000000010000080000000000000000000000000040000000000000004000000000000000000 +00000000040001100004000004000002000000000010100000400001000010000080000000000000000010000000040000000000000004000000000000002008 +80000000040001100004000104000002000000000010100000400001000010000080000000000000000010000000048000000100000004000008000000002008 +80000000040001100004000104000002000000000010100000400001000010000080000000000000000010000000048000000100000004000008000000002008 657 O1C2C(=CC=CC=2)C=C1C(O)=O -00000000000000000002000080000040000000010000000000000000000000002000000000000010004000000002000000000000000005000000000000000000 -0040400000200000000200008000004000000001000000000100002100000000200000000000001000400000000200000000000002000d000000008000000000 -2040400000200002000200008000004000400001000000000900012100000000a00002000000001000400000010200000000000002000d000000008000000000 -2040400000200002400200008000004000400001000000000900012100000000a00002000000001000400000010200080000000002000d000000008000000000 +00000000400000000000000000000000000000010000000000000000000000002000000000000010004000000002000000000000000005000020000004000000 +00000000400000000100000004000000000000010000010001000000000000002010000000000010004000000002009000000000100005000020200004000000 +00000008400000000100000004000010000000010000010001000000000000002010000000800010004000000202009000000001100005001020200004000100 +00000008400000000100000004000010000000210000010001000000000000012010000000800010004000000202009000000001100005001020200004000100 658 OC(=O)C(CC(O)=O)C 00002000000000000200000000000000000002000000000000000000000000000000000000000030000000000000200000000000000004000000000000000000 -00002000000000000200000000000000000002000000000000080000020000000000000000000030000000000000200000000000000004000000000008000000 -00002000000000000200000000000000000002000000000000080000020000000000000000000030000000000000200000000000000004000000000008000004 -00002000000000000200000000000000000002000000000000080000020000000000000000000030000000000000200000000000000004000000000008000004 +00002000000400000200000000000000000002000000000000000000020000000000000000000030000000000000200000000000000004000000000008000000 +00002000000400000200000004000000000002000000000000000000020000000000000000000030000000000000200000000000000004000000000008000000 +00002000000400000200000004000000000002000000000000000000020000000000000000000030000000000000200000000000000004000000000008000000 659 OC(=O)C1=CC(C(O)=O)=NC=C1 -00000080000000000000000001000000000200010000000000000000000000020000000000000010000000000000000000000000000005000008000000000000 -00000080000200000000000081000040000200050000000000000000000200020000001000000010000000000000000000000000040005000008000008000000 -00000080000200000000000081000040000200050001001000000000010200020000101004000010000000000000000010000000040005000008000008000000 -00000080000200000000000081000040000200050001001000000000010200020000101004000010000000000000000010000000040005000008000008000000 +00000000000000080000000000000000000200010000000000000000000000020000000000000010000000000000000000000000000005000008000000000004 +00100000000000080000000000000000010a000100000040000000000000000a0000001000000010000000000000000008000000000005400008000000000004 +00100000000800080800000000000000010a040100000040000000000000000a0000001100000010000000000000000008000000000005400008800000040004 +00100000000800080800000000000000010a040100000040000000000000000a0000001100000010000000000000000008000000000005400008800000040004 660 O(C1=CC(OC)=CC(O)=C1)C 00000000000400000000000000000000000000000000000000000000000000000100000000000000002000000100000000000000000001000400000000000000 -10040000000400000000000100080000000000000000000000000000000000020100000000000000002000000100000000000000000001000500000000000000 -10040000000400000000000100088000000000004000020000000400000000020102000000000000002000000100000000000004000001000500000000000000 -10040000000400000000000100088000000000004000020001000400000000020102000000000000002000000100000000000004000001000500000000000000 +00040000000400000000000180080000000000000000000000000000000000000100000000000000002000000100000000008000000001000500000000000000 +00040000000400001020000180080000000000000000000000000404010000000100000004000000002000000100000000008000000001000500000000000000 +00040000000400001020000180080000000000200000000000000404010000000100000004000000002000000100000000008000000001000500000000000000 661 [Hg+]C.[NH-]/C(/N)=N/C#N 00000000040000004000000000000000000000000000000000000010000000000000000000000010000001000000000000000000000100000000001000000000 @@ -3966,28 +3966,28 @@ O(C1=CC(OC)=CC(O)=C1)C 02000000040000004000000000000000000000000000000000000010000000000000000000000010000001000000000000008000000100000000001000000000 662 N(C(CCCC(C)C)C)C -000000000000000000000000000a4000000002000000000000000000000040000000000000000000000000010000000000000000000020000000000000000000 -000000000000000000000000880a4000000002000000000000000000000040000000000000000040000400010000000000000000100020000000000000800000 -000000000000000000000000880a4008000002000080000000000000000040000000000000000040000400010008000000000000100020000000000008800000 -000000000000000000000000880a4008000002000080000000000000000040000000000000080040000400010008000000000000100020000000000008800000 +000000000000000000000000000a4000000002000000000000000008000040000000000000000000000000000000000000000000000020000000000000000000 +800000000000000000000000000a4000000002000000000000000008000040000040000000000000000000080000080000400000000020000000000008000000 +800000000001008000000000000a4000000002000000000000000008000040000040000000000000000000080000080000400000000021008000000008000000 +800000000001008000000000000a4000000002000000000000000008000040000040000000000040000000080000080000400000000021008000000008000000 663 OC(=O)CC(C)C 00002000000000000000000000004000000002000000000000000000000000000000000000000030000000000000000000000000000004000000000000000000 -00002000000000000000000000024000000002000000000000000000000000000000000000000030000000000000000000000000000004000001000000000000 -00002000000000000000000000024000000002000000000000000000000000000000000000000030000000000000000000000000000004000001000000000000 -00002000000000000000000000024000000002000000000000000000000000000000000000000030000000000000000000000000000004000001000000000000 +00002000000000000000000000024000000002000000000000000000000000000000000000000030000000000000000000000000000004000000000000010000 +00002000000000000000000000024000000002000000000000000000000000000000000000000030000000000000000000000000000004000000000000010000 +00002000000000000000000000024000000002000000000000000000000000000000000000000030000000000000000000000000000004000000000000010000 664 S(CCCO)C 00000000000000000000000000000000008000000000000100000000000040000400000000000000000000000000000000000000000000000020000000001000 -04000000000000000000080000000000008000000000000100000000000040000400000000001000000000000000000000000000000000000020000400001000 -04000000000000000000080000000000008000000000000100000000000040000400000000001000000000000000000080000000000000000020000400001000 -04000000000000000000080000000000008000000000000100000000000040000400000000001000000000000000000080000000000000000020000400001000 +04000000000000000000080000000000008000000000000100000000000040000400000000010000000000000000000000000000000000000020000400001000 +04000000000000000000080000000000008000000000000100000000000040000400000000010000000000000000000000000000000000000020000400001000 +04000000000000000000080000000000008000000000000100000000000040000400000000010000000000000000000000000000000000000020000400001000 665 OC(CCC)C=CC=CC=CC#CC#CCCCO -00000000000000000000000000000404808000000010000000000000000040000000010000000004000001010000000000400000000204000020000000000000 -08000000000000000000040001000404808000040010200001000000000040000000010000050004008081010040002000400000000204000020040400000000 -08000000000001000000440001000404808000045010200001000000008040010000054000050014008081010840002000502000000204010020040400000000 -08040010000001000200440001002404808000045010200009000040008040030000054000050094008081030840002000502000000204010020050400000010 +00000000000000000000000000000404808000000010000000000008000040000000010000000004000001000000000000400000000204000020000000000000 +000000000000000008000400010004048080000400102000010000080000400000000100000500040080010000400020004000000002040000200c0400000000 +000000000000010008004400010104048080000450102000010000080080400000000500000500140080010008400020005030000002040140200c0400000000 +01040010000001000a004400010124048080000450102000010000480080400000000500000500940080010208400020005034000002040140200d0400001010 666 IC#N 00000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000004010000 @@ -3996,28 +3996,28 @@ IC#N 00000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000004010000 667 O[C@@]12C3C([C@@]4([C@H](CC3)C[C@@H](O[C@H]3OC(C)[C@@H](O)C(OC)C3)CC4)C=O)[C@H](O)C[C@]1(C)[C@@H](C1COC(=O)C=1)CC2 -00000000800c00000000000001004001800100000c00000000080004200008800100008000000000241080000000020000000000008101020424000000000000 -00000000880c0008000010a481005001800100040c0000000008400420200880011000c0001000002414800080024200200010040081010a4425800020008008 -00420000c80c0008000010a4810050098001000c0c000000080c400634200880011000c0001040002c14808080824240200210040081030ac425c30020008008 -00420500c80c0028000010a4810050098001000c8d0000200c0c400634200880051108c00819c0002c14a08081824240200210040081030bc425c30024108008 +00002040000c00000000000041000001800100000c00000000080004000018000100000000000400201080004008420000000000008101020420000100000000 +01402040080c00004000040041000205800142100c00000000484004000018840120004000001480201084006008c30800081001008181020420800108000000 +014820408a0c40006002440071100225800142100c80000000484424200018840120004000001480201884006008c30801081001248381020c20800108400000 +014820408e0c40006002440071100225800142140d90008100485424200018840120804008801580201884206008c30a01081041248381020c20800508580008 668 [O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O 00000000000000000000000000000000000000000000000000020000000000000000000004000002000000000000000000000000000000000000000000000010 -00000000000000000000000000000000000000000000000000020000000000000000008004000002000000000002000000000000000000000000000000000010 -00000000000000000000000000000000000000000000000000020000000000000000008004000002000000000002000000000000000000000000000000000010 -00000000000000000000000000000000000000000000000000020000000000000000008004000002000000000002000000000000000000000000000000000010 +00000000000000000000000000000000000000000000000000020000000000000000000004000002000000000002000000000000000040000000000000000010 +00000000000000000000000000000000000000000000000000020000000000000000000004000002000000000002000000000000000040000000000000000010 +00000000000000000000000000000000000000000000000000020000000000000000000004000002000000000002000000000000000040000000000000000010 669 Cl.O(C(=O)C(CN(C)C)(CC)C1=CC=CC=C1)CC1=CC=CC=C1 -00000000000000000080020000000800000002000014000000004000000000004000000000000010004000802002000000000000000000000008200000000002 -00000000102000000080024000000801200002800014000001004004000000006000100040000010004000802002000001000000000000000108280000000002 -2000010010a010000080024000000a01200002840014000001004004000000006000100440000018004008802002000001000000000001000108280000000002 -2800010014a010000080024000000a01200002840014000001004004000000006000110440040118004008802002000001000000000001400108280000000002 +00100000000000000000020000000800000002800014000000004000000000000000000000000010004004802002000000000000000000000008200000000000 +00100004200000000000024000001800200002800214004801004004000000002000100000000010004004822002000000000000000000000108200000010000 +00108004200020000080026000001800200002840214004801804004000002002000100000000010004084822002000001000008000000000108200000012040 +00108404200020000080026000001800200002840214004801804004000002022000100408000010004084822002000001000008000000000108200000012042 670 O1OC2(CCC1(C(C)C)C=C2)C -00010000000000000000004000000200800002000000000000000004000020000000000000000000000000000000000000000000000000000000000000000200 -00010000050008000000004000000200800002000000000000000004100020000000000000000000004008000000000000008000400008000000000000000200 -00010000050008000000004000000200800002000000000000200004100020000000000002000000004008000000000000408040400008000000000000000200 -00010000050008000000004000000200800002000000000000200004100020000000000002000000004008000000000000408040400008000000000000000200 +00010000000000000000000000000200800002000000000000000004000020000000000000000000000000000000000000000000000000100000000000000200 +0001000000000800000000000000020080000a0000000000000000040000a0000000000000800000008008000000000000008000000008100000000000000200 +0201000000000800000080000000020080000a0080000000000000040000a0000000000000800000008008000000000000008000040008100000000000000200 +0201000000000800000080000000020080000a0080000000000000040000a0000000000000800000008008000000000000008000040008100000000000000200 671 SC(CC)C 20000000000000000000000000000002040002000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000 @@ -4026,124 +4026,124 @@ SC(CC)C 20000000000000000000000000000002040002000010000000000000000000000008000000000000000000000000000000000000000000000000000000000000 672 O([C@@H]1[C@]2(C)[C@H]([C@H]3[C@H](CC2)C2=C(C=C(O)C=C2)CC3)C[C@H]1OC(=O)CCC(O)=O)C(=O)CCC(O)=O -02002000000000000000000000008000a00009000002000000000004200000000000010000000010000080000100020000001080000005000408000200000000 -02002000010000000000000000008000a004090220020002000021042000000400000101040000100000a000014002009001108044000500040802060004000a -0220a002010000000000000002408000a404090e20020002001021042000000d00000101040000100800a00005400220b00110a04400050024080a064004040a -0221a012010420000000000002408004a404091e2022000a001021042000000d00040111040000100800a08005480220b00110b04400059034080a06480c048a +0000200000000000000000000000800080000000000000000000100c000010001000000000000010000080004100000000000080000105800408000100000000 +0000200000000000000000040001a00080000200000480028000140c000010001400000000000010080080005100004010100080002505800408000100000130 +0000200000400000000000040801a0008000020400048012800c144c00c0180014200000010001102801800051400040101000811025058014080001014c0130 +0000200200402010000200041801a0008000020600048012800c164c01c1180214200000010041502805800051400040101001811025258014080001014c0130 673 O[C@]1(C2(CCC3C(C2CC1)CCC1C3(CCC(O)C1)C)C)C(=O)CO -40000000000000002000400000000000800100000000001000000004000000000000000000000010240080000000020000000004000100000420000200000000 -400000800000200024004000000000008001020000000010042000040000000000020002000000102c0080000480820000004404000100000422400200000000 -400000800000204034004000200000008801020000000210242800040800000500020002000000102c0080000480820080006484000902000422400300000800 -400000800000204034814000200000008801820100000210242800040800000510020002040200902c0080000680820080006484000906000422400300200800 +40000000000000002000400000000000800100000000000000000004000010001000000000000010200080004000000000000004000100000420000000000000 +40000080000000802000440000002000800102000000010000000004001010001000000a00001210211080004480000000120004000100000420000000010000 +50010080000002802000440000002010800102000000010002000004005010001000010a00101214211088005488000030520804000100000420000000010000 +50010080000002802000450000002018800102000000010002008004005050001000010a00101214611088005488000030522806000300000420000001010080 674 [Na+].[Na+].O1C2=C(C=CC([O-])=C2)C(C2C(C([O-])=O)=CC=CC=2)=C2C1=CC(=O)C=C2 -00000000000800000000000088000002000000000000000024100010010000002000000000000010007001000002000004000000000001000008000000000000 -0400000800080000000000008840020200800000000000002510009001000200200001000000221000700100040204000402000000000100011800000000a000 -0400000c1008200000000000884002020080008008000000a590009001080210204001000000321000700100041206000402000810810500111800000000a000 -0400200c100c200000000040884002020084008008100000e590009001080210204001000000321000700100041206000402000810810d00111800000000a000 +00080000000800000000000000000002000000000000000024100010010000002000000000000010007001000002000004000000000001000028000000000000 +0008000000080000200000000040420200800000000000002510001001000200200000000000001000700100140200a006020000000001001038020000008000 +000800040108200030010008004042820080000000000080a510401001000200200400000040001000f0010a140200a006021002040401001038020000008000 +080800040108200030010008004042820080000000001088a510401801000200200400000040001000f0018a140210a006021002040401001838020000008004 675 P(OC1C2C(CCN(C)C)=CNC=2C=CC=1)(O)(O)=O -00002000000000000000020000000818000000000000000020000000000100400020000000000000004000080002000088000000800000000008000010000000 -1000200020080000000002000000081800800000000000002100000000814040002000000400000000400018004200008840000a800000000008000010000000 -1004200120080000000002000080481800800000000000002100000004814040002000020400000000404018004200008840101a800000020008000010020000 -5804200120080000000002200080481800800000000000002100000004814040002200020400000040414018004200008840101a800000020008000010020000 +00002000000000000000020000000800000000080000000020000000000800400020000000000001004000008002000088000000808000000008000000000000 +1000200000020000020002000000080000000108000000022000000000c800400020000104000021004000488402000488000000808000000008000000000000 +1100200000020000020802000100081000000108000000062400000000c80040002000010400002100c100488402000488000000808000000008000000001040 +1100200080020000020802000100081000000188000000062600000000c80040002000210400002140c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c000 +0000000400000000000000040002020000800000000800005104030001000000000000020040000000700000000200000000000001000000000200000000c000 +0000000400000020000000440002020000800000000800005104030001000000000000020040000000700000000200000000000001000000000200000000c000 677 O1C2C(=C(OC)C=C(C=2OC)CC=C)OC1 -00000000000444000010000002000008000000000000000000000000000000000100008000000400000000080000000000000000004001000000000000000000 -00000800001444000010000002000008010000000008000000010000004000000100008000000400000000080000401000000200004001800800800000000000 -00000808001444400010000002000008010000000008000000010000004000000100808000000400010800280000401008000200004001800880800000000000 -00000808001444400010000002000008010000000008002000010000004000000100808008000401210800280000401008800200004001820880800020000000 +00000000080444000000000000000000000000000000000000000000000000000100000000000401000000000008000000001000004005000000000000000000 +00000000080c44000000002000000000000000002000008000000010000080000100000002000401002000000008001400001000804005000000004000000000 +08000000280c44020000002000040000100000002000008800000010000080000100000002000401002000000008401400001000804005008002004000000800 +08000000280c44020220002001040000100000006000008800000010000080000100000002000401002080000008401400001000804005008402004000000800 678 ClC1C=C(N2CCN(CCCN3C(=O)C4C(=CC=CC=4)NC3=O)CC2)C=CC=1.Cl -0000000000000000080000000000000000000008000400000008900001024000040000000000000000500000000200000000200000000100002a000000008000 -0000000000000000080410000400000042a00008000400000108900041024000040000000402c00210502000400200000000200000000100802a000000009000 -0000040400000100080410002600000142a0000800050100010890004102400004000068040bc10a90512000400200000000200000000100803a440000029000 -0000040500000100080410082610000142a1000800050108010890104102410004000068040bc10a90512000400200000000208000000500803a440000039000 +0000000800000000000000000000088000000288000c10000000100001004000000000000000000000500000000200000000200000000100000a000000008000 +0000040800000000020000400000088000800288000c10000510100201004000000000000400000010541000000244020000210000000100000a802000008010 +2010048c20020004022000600000089000800288000c10100510180241004000000000000440000090561000000244022000212200000100000a802005008010 +2010048c20022104822000600000089000802288008c10100510180241004000000000000440100091561000000244033010212200000108001a802005008010 679 O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)CO -00000000000000000000000000000000000000000000000004000010000000000000000000000010000000000000200000000004000004000020000000000000 -00040000000000000000000000001000000000000000000004000010000000000000000000000010004010004000200000000004000004000020200000000000 -00040000000000000000008400001000000000000000000004000010000000000000000000000018004010004000200000000004000004000060200000000000 -000400000000000000000084000010000000000000000000040000100000000000000000000000180040100040002000000000040000040000e0200000000000 +00000000000000000000000000000000000000000000000004000000000000000000000000000010000000000400200000000004000004000020000000000000 +00000000000000000000000800000000000000800000000804000000000000800100000000000010000000000400200000000004000004100020000000000000 +00000000004000000000000800000000000040800100000804100000000000800100000000000010000000000400200000000004000004100020000000000000 +00000000004000000000000800000000000040800100000804100000000000800100000000000010000000000400200200000004000004100020000000000000 680 OC1=C(C(=O)C)C=CC(O)=C1O -00000000020000002000000000000000000002000000000000000004000000000000000000000010200000000000000000000000000000000408000000000000 -00020010020000002010000000000000000002020000000000000004000000000002000000000010200000000000000000000000000040000408000040000000 -00020010020000012010000200000000000002020000000000000004000000000042000000000010200000000001000000000000000040000408004040000000 -00020010020000012010000200000000000002020000000000000004000000000042000000000010200000000001000000000000000040000408004040000000 +00000000030000000000000000000000000002000000000000000004000000000000000000000010200000000000000000000000000000000408000000000000 +00000000030000000000000000000000000002000080000000000004000000000000400000000010200000000002000000000000000008000408100040000000 +00000000030000000000000000080000100002000080000000000004000000000000400000000010200000004002100000200000000008000428100040000000 +00000000030000000000000000080000100002000080000000000004000000000000400000000010200000004002100000200000000008000428100040000000 681 O=CC1C(C)=CC=CC=1 -00000000000000000000000000000040000008000200000000000000000000000000000000004000004080000002000000000000000000000000000000000000 -00000000002000000400000000000040000008000200000001000000000000000000000000004000004080000002000004000000002000000000000000010000 -00000000002000000400000000000040000008000200000001000000000000000000000000004000044080000002000004000000002006000000000000010000 -00000000002000000400000000000040000008000200000001000000000000000000000000004000044080000002000004000000002006000000000000010000 +00010000000000000000000000000040000000000200000000000000000000000000000000004000004080000002000000000000000000000000000000000000 +00010000002000000000000000000040000000000204000001000000000000000010000000004000004080000002000000040000000080000000000000000000 +00010000002000040000000000000040000000000204000001002000000000000010000000004000004480000002000000040000000084000000000000000000 +00010000002000040000000000000040000000000204000001002000000000000010000000004000004480000002000000040000000084000000000000000000 682 N(N)(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000000000000000000000000000000400000080000000000000000000000000000004000000002000000000000000000000008000002000000 -00000000000000000000004000000008000004008000400001080000000000000000000000000000004000010002000000000000000000000008000002000000 -00000000000000000080004000010008200004008000400001080040000000000000000000000000004000010002000000000000000000000008000042000000 -00000000000000000080004000010008200004008000400001080040000000400000000000000000004000010002000000020000000000000008000042000000 +00000000000000000000000000000000000010000000400000000000000000000000000000000000004000000002000000000000000000000008000002000000 +00000000000000000800004000020000000010000000400001000000000000000000000000000000004000080002200000000000000000000008000002000000 +00000000000000000880006000020000000010400000400001000000000000000000000800000000004000080202200000000000000000000008000002000000 +00010000000000000880006000020000000010400000400001000020000000000000000800000000004000080202200000000000000000000008000002000000 683 S([O-])([O-])(=O)=O.[NH3+]C1=CC=C(C2=CC=C([NH3+])C=C2)C=C1 -80000000000000000000000000008040000000008000000000000000800000000000000000000000004400000000000000000000000000000008000000000000 -80000400000000000000000000008040028000008000000000000400800000010000000000000000004400000000000000000000010000000008000000000000 -80000400000000000000000000008040028000008000000000000400800000010000200000000000004400000000010000000000010000000008000000000004 -80200400000000000000000000018040028000008000000000000400800000010000200000000000004400000000010000000000010000000008000000000004 +80000000400000000000000000008000000000008000000000000000800000000000000000000000004400000000000000000000000000000008000000000000 +80000000400080000000000000008000020000008000000000000400800000010000000000000000004400000080000000000040000000000008000000000000 +80000000400080000000000000008000020000008000000002000400800000010000000020000000004400000080010000000040000080000008000000000000 +88000000400080000000000000008000020000008000000002000400800000010000000020000000004400000080010000040040000080000008000000000000 684 O1C2=C(C=CC(OC)=C2)NC1=O 0000200000040000000000000000000000000000000000000000000000000000210000000000000000300100000000000000000002000100000a000000000000 -0200201000040000000000008000000000000080000008000000000004000002210000000000000000300100000000000000004002000900000a000000000000 -0200201000040000000000008100000000000080000008000010000014000012210000000000000000300102000000000800084002200900000a000020000000 -0240601000040000000000008100000000000080000008040010000014000012210000000000000000300102000000000800084002200900000a000020000000 +0200201000040000000000008000000000000080000000000000000000000000210000000000000000300100000000000008804002000900000a000001000000 +0200201000140000000000009000000000200080000000000000000100000010210000000000000000300100004000000008804002200900000a100001000002 +0200201000140000000000009000000000200080000000000000000100000010210000000000000000300100004000000008804002200900000a500001000002 685 OC1C(=O)C=CC=CC=1 -80000000000000000000000000000000000000000000000000000000000020000000000000000000005000000002000000000000000000000408000000000000 -80000200000000000040004000000000000000001000000001000000000020000000000000000000005000000002000020000000000000000408000000000000 -800002000000000000c000410000000000000000100000000100000000002000000000000000000000520000000200002000040000000200040a040000000000 -800002000000000000c000410000000000000002100000000100000000002000000000000000000000520000000200002000040000000200040a040000000000 +00000000000000000000000000000000000000000000000000000000000020000000000000000000005000000002000000000000008000000408000000000000 +00000001000000000000004000000000000000001000000001000000000020000000000000000000025000000002000000000000008000000408000002000000 +10000001000000000080004000000000000000001000000101000000000020001000000000000000025200000002000000001000028000000408000002000000 +10000001000200000080004000000000000000001000000101000000000020001000000000000000025200000002000000001000028000000408000002000000 686 OC(C1=CC(OC)=C(O)C=C1)CO -00000000000400000000000000000000000000000000000000000000000000000100000000000400200000000000000000000104000005000428000000000040 -0040000000040000001000000000000000040000000000800000000000000020012000000000040020000000000000100000010400000500042c000040000040 -4040000000040800009000000000000000040000000000800000800000000020012000000010040020000000000000140010010400000500042c000040000040 -4040000000040800009000000000000000040000000000800000880008000020012000000010040020000000000000140010010400000500042c000040000040 +00000000000400000000000000000000000000000000000000000000000000000900000000000400200000000000040000000004000005000428000000000000 +0000000400040000000000000008010004040000000000000000000000000000090000008000040020000000000004100000000400000d000428000040000000 +0000000400044200000000002008010004040800000000000100000000000000090000008000040020000000100004100000000400000d400428000040000000 +0000040400044200000000002008010004040800000000000100000000000000090000018000040020000000100004100000000400000d400428000040000000 687 OC(=O)C1=CC=C(C(C)C)C=C1 -00000000000000000000000001000000000002010000000000000000000000000000000000000010004000000000000000008100000004000008000000000000 -00000010000000000000000081000200000002010000000000000000000000000020000000180010004000000000000000008100020004040008000000000000 -00000010001000000000000081000200000002010000000000000000000000000020000800180010004000000040000000008100020204040008000000000000 -00000010001000000000000081000200000002010000000000000000080000000020000800180010004000000040000000008100020204040008000000000000 +00000000000000080000000000000000000002010000000000000000000000000800000000000010004000000000000000008000000004000008000000000000 +00000000000000080010000000000000040002030000000000000000000000000800100000000010004006001000000008008000000004000008000000000000 +00040000000000084010000000000000040002030000000000000000000000000800102000000010004006001000000018008000000004000008000000000000 +00040000000000084010000000000000040002030000000000000000000000000800102000000010004106001000000018008000000004000008000000000000 688 BrC1=C/C(=N\Cl)/C=C(Br)C1=O 00000000000000200000000000020000020020000000000000000000000000000000000000000000001000000000080000000000000001000200000000000000 -000000000000002000000000000200000200200000000000000000000000000000000000000004000010000000000800000000000c0001000608000000000000 -000000000000002000000000000200000200200000000000080000000010100000000000000004000010000000000880000000000c0001000608000000000000 -000000000000002000000000000200000200200000000000080000000010100000000000000004000010000100000880000000000c0001000608000000000000 +000000000000002000000000000200000200200000000000000000000000000000000000000000000010000000000800000100000c0001000608000000000000 +000000000000002000000000000200000a00200000000000000000000000100000000000000000000010000000000800000100000c0001000608402000000000 +000000000000002000000000000200000a00200000000000000000000000100000000000000000000010000000000800000100000c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c400010120000040000000008 +00000000000000100000000000008000000000000010000000000008000040000000010000000010000004000000000000000000000010000000000000000010 +000000000000001000000400000080000000000000100000000000a8000060000000010000100010800004000200000000000001010010000000000000000018 +000000000000001000000400002280000000000004108800000001a8000060000000010000120011800004000201000000800001010010000000000200000058 +000000000004001000002401002284000000200044128802000003a8080060020000010000120011800004000201000000800001010010000004000200000058 690 N(C1CCCCC1)=C=NC1CCCCC1 -00000000000000000000000000120000000000000000000000000000000000000080000000000000000000000000020000000000010000000000000000000000 -08000000000000000000000000120050000000000000000010000100000000000080000000004000000000000000020000000000010000000000000000000000 -08010000000000000000000000120050400000000000000010000100000002000080000000004008000000000000020000000020010800000000000000000000 -08010000000000000000000000120050400000000000000010000100000002000080001000004008000000000000020000000020810800000000000000000000 +00000000000000000000000000120000000000000000000000000000000010000080000000000000000000000000000000000000010000000000000000000000 +00000000000000020000000004120050000008000000000000000100000010000080000000000000000000000000000000000000010000000000000000000000 +00000000000002020000000004120050400008000000000000000100000010000080000000080000000000000010040000000000010000000000004000000000 +00000000000002020400000004120050400008000000080000000100000010000080000000080000000000000010040000000000010000000000004000008000 691 O(CC(C)C)C(=O)CCC -0000000000000000000000000000c000000003000010000000004000000000004000010000000010000000000000000000000000000000000000000000000000 -0000000000000000000000002000c000008003000010000000004000000008004000010000000010000000000000000000000000000000022000000000000040 -0000480000000000000000002008c000008003002010000000004000000008004000010000000010000000000000000000000000000000022000000000000040 -0000480000000000000000002008c000008003002010000000004000000008004000010000000010000000000000000000000000000020022000000000000040 +0000000000000000000000000000c000000002000010000000000008000000000000010000000010000004000000000000000000000000000000000000000010 +0000000000000000000000000000c000000002000010000000000028000020000000010000000010000004000800000000000000000000010000000000000110 +0000000000010000000000000000c040000002000010000000000028000020000000010004000010000004000800000000000000000000410000000000000110 +0000000000010000000000000000c040000002000010000000000028000020000000010004000010000004000800000000002000000000410000000000000110 692 ClC=CCl 04000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000 @@ -4153,21 +4153,21 @@ ClC=CCl 693 O[C@@H](C[N+](C)(C)C)CC([O-])=O 00000000000000000001800000001000000000000000000000100000000000000000000000800030000000000000000000000000000004000000000000001000 -00000000000080000001800000011000000008000000000000100000000000000000080000800030000000000000000000000000000004000000000000401000 -00000000000080000001800000011000000008000000200000100000000000000000080000800030000000000000004000000000000004000000000800401000 -00000000000080000001800000011000000008000000200000100000000000000000080000800030000000000000004000000000000004000000000800401000 +00000000000080000001800000001000000000000800000000100010000000000000200000800030000000000000000000000000000004000000000000041000 +00000000000080000001800110001000000000000800000000100010000000000000200000800030000000000000000000000000000004000000000000041000 +00000000000080000001800110001000000000000800000000100010000000000000200000800030000000000000000000000000000004000000000000041000 694 S1C(C)=NC(C)=C1 -00000400000000000000000000000000000000000200000000000000001000000000000000000000000000000000000400140000000000000000000000000000 -00000400000000000020002000010000000000000200000000000000201000000000000000000000000000000000000400140010000000000000000000000000 -00000400000000000020002000010000000000000200000000000000201000000000000000000000010000000000000400140010000000000000000000000000 -00000400000000000020002000010000000000000200000000000000201000000000000000000000010000000000000400140010000000000000000000000000 +00000400000000000000000000000000000000000200000000000000001000000080000000000000000000000000000400040000000000000000000000000000 +00000500000000000000000000000000000000000200000000000000201000000080000001000000000000000009000400040000000000000000000000000000 +00000500000000000000000000000000000000000200000000000000201000000080000001000000000000000009001400040000000000000000000000000000 +00000500000000000000000000000000000000000200000000000000201000000080000001000000000000000009001400040000000000000000000000000000 695 N1=C(C)N=C(N)N=C1N 00000000000004000000000000000000000000000200000000040000001000000000000000000002000000000000000000000000000000000000000000000000 -00000000000004000000000000010000000008000200000000040001001000000000000000200002000000000000000000000000000000080000000000000000 -00000000040004000000000080010000000008000220000000040001001000000000000000200002002000000000000000000000000000080000000000000000 -00000000040004000000000080010000000008000220000000040001001000000000000000200002002000000000000000000000000000080000000000000000 +00000000000004000000000000010040000008000200000000040001001000000000000000200002000000000000000000000000000000000000000000000000 +00002100040004000000000000010040000008000200000000040001001000000000001000200002000000000000000000000000000000000000000000000000 +00002100040004000000000000010040000008000200000000040001001000000000001000200002000000000000000000000000000000000000000000000000 696 O=CCC=O 00000000002000000000000000000000000000000000000000000000000000000000000000000000000080000000000000000000000002000000000000000000 @@ -4184,8 +4184,8 @@ O(N=O)CCC [Hg](Cl)CCCCC 00800000000000000000000000000080000000000010000000000000000040000000010000000000000000000000080000000000000000000000000000000000 00800000000000000000000000000080000000000010000000000000000060000000010000000000000000001200080000000000000000000800000000080000 -00800000000000000000000000000080000000000010000000000000000060000000010000000000000800001200080000000000400000000800000000080000 -00800000000000000000000000000080000000000010000000000000000060000000010000000000000800001200080000000000400000000800000000080000 +00800000000000000000000000000080000000000010000000000200000060000000010000000000000800001200080000000000400000000800000000080000 +00800000000000000000000000000080000000000010000000000200000060000000010000000000000800001200080000000000400000000800000000080000 699 [Zn+2].[CH3-].[CH3-] 00000000000000000000000000000000000000000000000000000000000000080000000000000000000000000000000000000000000000000000000000000000 @@ -4200,58 +4200,58 @@ O(N=O)CCC 00000000000000000080000000002000000002000000000000100000000000000000000000000010000000000000000000000000000000000000000000000000 701 O1C(O)=C(C(C2C(=O)C3C(=CC=CC=3)OC=2O)C(OCC)=O)C(=O)C2C1=CC=CC=2 -00000000000002000000000080020000000000000010000000000000011000006000000000000210005000000002000000000000000000000400000100000000 -0040400004000200000080008002000000a000000010000001040000011000806000000000000210005000008002000000000000000000000400008100020080 -0040400404200200100080008042000000a000000a1000000104000401100080e000000080000210005000008002800000000000000000003400008100020088 -0040402404200200100080008042080000a000000a3000000104000401102080e00000008000021000500000c002800000200000000000203400008100020088 +00000000008002000000000000020000000000000010000000000000011000002000000000000010005004000002000000000000000000000420000100000000 +00400000048002000000000000020000008000000010000001000040811000002200000000000010245804000002201000000000000000000420000100080000 +0040000404800200000000000002001000c010000010000001100050811000002300000000400010245804000002201000000000008002000620000100080000 +0040000404800a00000000000002001000c01000001000000110005081100000a300000000600010245804000002201000800000408002000630000100080000 702 Cl.N(CC/C=C1\C2C(=CC=CC=2)CCC2C\1=CC=CC=2)(C)C -00400000000000000000020000000800000000000006000000000100010140000000000000000000404000000002000000000000000000000000000000000000 -00401000000000100000021000000800008000000006000001000100010160000000000008000000404000000002000000000080000000000000200000000010 -00401005000000100000021000802a00008001000006000001000100210160000000000008800000404000000002100000000080000000020800200000000010 -00409005000000100000021000802a00008005000006000001000100210160000000080008800000404000000002100000000080020000220800200200000010 +00400000000000000000020000000800000000080004000000000100010050000000000000000000004040000002000000000000000000000000000000000000 +00400000000000000200021000000800008000080004020001000100010050002000000005000000004040000012000000001000000000000000000000000010 +10500004000000100200021000000800048000084004020001000100010050402000000005000000004040002012000008001004008000000000000000000010 +10510004000000900200821002000800048000084004220001000100010050402000000005000000084040002012000008001004008000000000000000000010 703 S=C=NC1C2C(=CC=CC=2)C=CC=1 -00000000080000000000000000000040000000000000000000000101010000000000000000000000004000000002000000000000000200000008000000000000 -00000000082000000000000000000040008040000000000001100111010000000000000004000040004000000002000000002000000200000008040000000000 -00000004082000000000000020000040008040140000040001102111010000000000000004000040004000000102000000202800000200000008040040800000 -00000004082000000000000820000040008040140000040001102111010000000000000004000040004000000102000000202800000200000008040040800000 +00000000400000000000000000000000000000000000000000000101010000000000000000000000084000000002000000000000000200000008000000000000 +00000000400000000000000000000000008240000000000001000101011004000020000004400008084000000002000000000000000200000008200000000000 +00100004400000004000000000000080008240000000000001000101011004002020000004c00008084010000002000000400000000200000028200000800000 +00100004400000004000000000000080008240000000000003001101011004002020000004c00008084010000002000000400000000200000028200000800000 704 O=C1CC2N(C)C(CCC2)C1 -00000000000200000000000002000000000000000000040000000000000000000080000000000000201040000000020000000000000000000000000000000000 -00000000000200000000000002000000000000001000040000000000000000000080000000000000201040000010020000000001040800000000004000000000 -00000000000200000000000002004000000000001000040002000000040000000080000000000000201240000010020000000001040800100000004000004000 -00000000000200000000000002004000000000001000040002000000040000000080000000000000201240000010020000000001040800100000004000004000 +00000000000200000000000002000000000000000000000000000000000010000080000000000000201040000000000000000000000000000000000000000000 +00000000000200000000080002000000000200000000000018000000000014000080000000000000201040000010000000000000000000000000000000000000 +00000000000200000000080082040000000200001000004018000000000014000084000000000000201040000010000100000000000000000000000000000000 +00000000000200000000080082040000000200001000004018000000000014000084000000000000201040000010000100000000000000000000000000000000 705 S(O)(O)(=O)=O.N1=C2C(C=CC(N)=C2)=CC2=C1C=C(N)C=C2 -00000000000004240000000000008040000000000000000000000000003000000000000000000004000000000000000000000000000201000088000000000000 -20000000000004240002000100008040100000000000000100100000003000000000830000080004000000000000000000000000010201000088000000800000 -2000000800000424040200010040c040100020000004000100100000003000000000830000080004000000000000000004000202010241010088000000c00000 -2000000800000424040200010040c240100020000004000108100000003000000001838000080004000000000000000004040202010241010088003000c10000 +00000000400004040000000000008000000000000000000000000000003000000000000000000004000000000000000000000000000201000088000020000000 +01000000401004040002000000008000000000000000000100100000003000000000830000000004000000000080000000000200000201400088000020000400 +01200000401004644002000000008000000020000080008300100000083000000000830000000004000020000080000044000200000201400088000020400400 +2120000040100c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c400110120000040000000008 +00000000000000100000000000008000000000000010000000000008000040000000010000000010000004000000000000000000000010000000000000000010 +000000000000001000000400000080000000000000100000000000a8000060000000010000100010800004000200000000000001010010000000000000000018 +000000000000001000000400002280000000000004108800008001a8000060000000010000120011800004000201000000800001010010000000000200000058 +00000000000400100000240000228400000020000412880200c003a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a000000000100000000000100000000000000000000000000000800000000000000000000010000000000000000000000000000004000000000000000000 +0004a008000000100000000000100008000000000000000010000000800000000000000000082210000000000000000000000000000004000000000000000004 +0004a008000000100000000000100008000000000001000090000020800400000000000000082210000600000000000000000000000004000000000000000004 +0004a008000000100010000010100008000000000001001090000020800400000000000000082210001600000000000000000000000004000000000000000004 709 O(C(=O)CC(C)C)CCC -0000000000000000000000000000d000000002000010000000000000000000004000010000000030000000000000000000000000000000000000000000000000 -0000000000000000000400000002d000000002000010000000000000000000004000010000001030000000080000000000000000000000000080000000000000 -0000000000000000000400000002d010000002000010000000000000000000004800010000001030000000080000000000000800004000000080000000000000 -0000000000000000000400000002d010000002000010000000000000000000004800010000001230000000080000000000000800004000000080000000000000 +0000000000000000000000000000d000000002000010000000000000000000000000010000000030000004000000000000000000000000000000000000000000 +0000000000000000000400000002d000000002000010000000000000000000000000010020000030000004000000000000000000000080000000008000000000 +0000000000000000000400000002d000000002000010000000040000000000000000010020000030000004000000000010000000004090000000008000000000 +0000000000000000000400000002d000000002000010000000040040000000000000010020000030000004000000000010000000004090000000008000000000 710 O(CC)CC=C 00008000000046000000000000000000000000000010000000000000000000000000000000000000000000000010000000000000000000000000000000000000 @@ -4266,16 +4266,16 @@ IC(C)(C)C 00000000000000000000000000008000000000000000000000000000000000000000000000000000000000000000000000000000004000000000000000040000 712 O[C@@H]1[C@H]2[C@@H](CCC3[C@]2(C)CCC(=O)C=3)[C@H]2[C@]([C@H](CC2)C(=O)CO)(CO)C1 -00000000008000000000000000000021820000000002000000000004000000800000000000000050041040000000020000000004000001120420000200000400 -0000002080a000000108900000000021822000040002008000020004000000800080008000000150041040000000020000000004000081320420000200010402 -0440202090a100000118900014000021823000040002008000028004200000800080008000000150041040002000020000000004000081328420000210010402 -0440202090a10000011890001464002182300004000200802402a004200000800080008200040150041040002002020000002104000081328460000210010402 +00000000000000000000000000000021820000080000000000000004000010001000000000000050001040004000400000000004100101020420000000000000 +000000000000010040080000000000258200005800000200000000040000100010000080000000d004104000c110400000100c04102101020420080000100000 +020000000002018040082800000002258200a05800000204000000140000100010000080000100d084104000c130400000100c04102109022421280000100000 +020010000002018040082804000002258200a05880000204000001140000100010000080000100d084304000c930401000104c04102109022521290000108000 713 Cl[Al](Cl)CC 00000000000000000000000000000000000000000010000040000000000000000008000000000000000000000000000000000020000000000000000000000000 -00000000000000000000000000000000100000000010000040000000000000000008000000000000000000000000000000000020000000000000000000000000 -00000000000000000000000000000000100000000010000040000000000000000008000000000000000000000000000000000020000000000000000000000000 -00000000000000000000000000000000100000000010000040000000000000000008000000000000000000000000000000000020000000000000000000000000 +00000000000000000000000000000020000000000010000040000000000000000008000000000000000000000000000000000020000000000000000000000000 +00000000000000000000000000000020000000000010000040000000000000000008000000000000000000000000000000000020000000000000000000000000 +00000000000000000000000000000020000000000010000040000000000000000008000000000000000000000000000000000020000000000000000000000000 714 ClC(C(O)C)C 00000000000000000000000000000000000002000001000000000020000000000000000000000000000000000000000000000000000004000000000080000000 @@ -4290,76 +4290,76 @@ OC(CN)C(O)=O 0004000008000010000000000000000000000000000000000000000000000000000000000a000010000000000400200000000000000004000000000000000000 716 Cl.O(C1=CC=C(/C(=C(\C2=CC=C(OC)C=C2)/C2=CC=C(OC)C=C2)/CN(C)C)C=C1)C -00000000000400000000020001000800000000000004000000400100000000000100000000000000006800000000000000000000000000000008000000000000 -00000010004400000000020041001a00800000000004000000400100000000020100000080000400006802400000000000000000000000040008000000000000 -00000010004400000000120041001a00800000000004800000400100000000020100000080004540106802400000000000014000000000040008000000000000 -000800500044000000001240c1001a00800000001004800000400100000000020300000080004540106802400400000000014000000000040008000020000000 +00000000000400080000020000000800000000000004000000400100000000000100000000010000006000000000000000000000000000000008000000000000 +0000001000040008001002000000180000000000000c000000400100000000000100000000210040006002400000000000008000000000000408010000000000 +0000001000040108001402000000180008000000000c00000040010000000000010000000021004000602240000001100000a000000000000408010100000000 +0000001000040908001402000000180009000000004d00000040010000000000010000000021004000602240000401900000a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a+].[Na+] -8000000000080400000000000000804100008000000000000000000001000000000000000000000000c000000002000000000080000101000008000000000000 -8000040000080400000000000000804100808000000000000100000003100800000108000000000000c00000000a000400000090014101000028080000000004 -802004040208040000000000000880412080800000000000010000000310080000012a000000000000d10100000a000400000090014101000228080100000004 -802004040208040000000000000880412080900000000000018000040310080000012b000000000000d10100800a0004011000900141010002281a0100004004 +8000000040080400000000000000800100008000000000000000000001000000000000000000000000c000000002000000000080000101000008000000000000 +8000000040088400000000000000800100808000000000000100000003100800000108000000000000c00000008a0004000000d0004101000028080000000004 +800000044208840400000000000080412080800000000000010000000310080000012a000000000000c10102008a0004000000d0004181000228080100000084 +800000044608840400000000000080412080800000000000018000040310080000012a020000000000c10122008a0004001000d00041810002281a0100008084 719 S1C2N(C(=O)C2NC(=O)CSCC=C)C(C(O)=O)C1(C)C -00000000000044000000000010020000800000100000000001000000800000000000000000000010001000000100200000000000000004081000000200000401 -00000000001064000080000010020000800000100000020001000008800020000000080080400010101000000100200000000000000104081000800280400401 -000000000030e4000081000214020000800100100800020001810008800020000002080080408010101000000100200000002000000104081000800280400401 -020000000030e5000081000214020000800100100800020001810008800020000002080080608010103000000100200002002002000104081000800280400481 +00000000020044000040000050020000800000100000000000000000800000000000000000000010001000000100000000000000800004080000000200000401 +02000001021044008040000058020000800000180000000010000000800000000000080004100010001000208100000000000800800006080000000200000401 +020000050210440080400000780a0000a0000018000000001000400080000000800048000410001000100020810000000000080880000e090001040200000401 +020000050210444080400000780a4000a0000018000000001000400080000000800048000430001000100020810000000000080880400e090001040200100401 720 O(C1N(C)C2C(=O)N(C(=O)N(C)C=2N=1)C)CC -00000000000002000000008002000000000000008010000000001000001002000000000000200200001000000200000000000000000000000000000000000000 -00000000000002000000008042000000000000008010002000001800001482100000000000200200201000000200000000000000004000040000000000000000 -08000200002002000000008042000000000000408010202000001800001482100000000000200200241000800200040000000000004000040000800000002000 -08000200002002000000008042000000000000408010202000001800001482100400000000200240241100800200050000011000004000040000800000002000 +00000000000002000000000002000000000000000010000000001000001000000000000000200200001000000600000000000080000000008000000000000000 +000000000000020000000000420001002000000002100000000058000010000000000000002002000010000a0600000000000280000000048002000000000000 +0000020000000200000000004a0001002000000002100000000058100010000000400040002002000010048a0600000200000280000000048002001000000080 +0000020000000200000000004a0001002000000002100000000058100010000400400040002002000012048a0600000200000280000004048002003080000080 721 O=C(C1=CC=CC=C1)C(=O)C -00000000000040000000000021000000000002000000000000000000000000000000000000000010004000000002000000000000000000000008000000000000 -00800000000040020000004021000000000002002000000001000000000000008000000000000010004000010002000000000000000000000008000000000000 -00800000000040020080004021000000000002102000000001000004000000008000000100000010084000010002000000000000000000000008000000000000 -00800000000040020080004021000000000002102000000001000004000000008000000100000010084000010002000000000000000000000008000000000000 +00000000000040080000000020000000000002000000000000000000000000000000000000000010004000000002000000000000000000000008000000000000 +00000000000040080000004020000000000002000000000001000000008000008000000004000010004000000002000000000000000000000008010000040000 +00400000000040080080004020000000000002000080000001000000008000008400000004200010004000000002000000000000000000000008010000040000 +00400000000040080080004020000000000002000080000001000000008000008400000004200010004000000002000000000000000000000008010000040000 722 O=C1C=C2C(=CC=CN2)C=C1 -00000000000000000000000000000040000000000000000000008000000000000000000000000000007000000002000000000000000001000208000010000000 -0000000000200000000000008000004000000000000000100000800000000000000000020000000000f000000402000000020080010001000208000010000000 -0004000000200000000000008000004000000008001000100080800010000000000000020000000000f240000402000000020080011001200208000010000000 -0004000000200000000000008000004000000008001000100080800010000000000000020000000000f240000402000000020080011001200208000010000000 +00000000400000000000000000000000000002000000000000000000000000000000000000000000007000008002000000000000000001000208000000000000 +00000000400000000000000020000000000002000000000000000000002000000004000200040000007000088482000000020000000001000208200000000000 +00000000500000008000000020000000000002000000000000000000002008200004400200040400007101088482000008420000000001000208200000000000 +00000000500000008000000020000000000002000000000000000000002008200004400200040400007101088482000008420000000001000208200000000000 723 OC(=O)CC1=CC2C(=CC=CC=2)C=C1 -00002000000000000000000000000040200000000000000000004000000000000000000000000010004000000002000000000000000005000008000000000000 -00002400242000000000000000000060200000000000000001004000000000000000000000000010004000002002000000000200010005080008000000000000 -00002400242000000000000010000060200000000000000001024000000000000200000000000010004000002102800000040210010005080008000000000003 -00002400242000000000000010000060200000000000000001024000000000000600040000000010004000002102900000040210010005080008000000000003 +00002000400000000000000000000000200000000000000000004000000000000000000000000010004000000002000000000000000005000008000000000000 +00002000440000000000000100000020200000000000000001004000000000000000000000002010004000000082000000000040000005080008200000000000 +00002000440000000500000100000020200000000000000081004000000000000000000000802011004000080082000410000040000005080008200000000000 +00002000440200000500000100008020200000000002000081004000000000000000000000802011004000080082000410000040000005080008200000000000 724 O(CCCC)C(=O)C1OC=CC=1 -00000080000000000002000000001000000000000010000000000000000040004000018000000010004004000002000000000000000000000000000000000000 -00000080000100000002000000001000040000000012400000000008000060804000018040000010004004000002000000000000000000000040000000000001 -0000008000010000040200001100100004000000001240000000000800006080400001c040000050004004000012000000000000000400000040000000000001 -0000008000010000040200001140100004000001001240100400000800006080400001c040000050004004000012000000000000000400000040000000000001 +00000000000000000000000000001000000000000810000000000000000040000000010000000010004004000002000000000000000000000000000004000000 +01000002000000000000004000001000044000000812000000000000000060000000010000000010004004000002000000000200000000000000000084000100 +01000002000000000000004004001000045000000812000008000000000060000000010000000010004504000002000800000200000000000000000084000100 +01000002000000000000004004001000045040000812000008000000000060000000010000000010004504000002080800000202000000000000000084000500 725 S(CCC(O)C(O)=O)C -00001000000000000000000000000000000000000000000100000000000000000400000000000010000000010000200000000000000004000000000000001000 -04001000000000000000000000000000000000000040000100000000000000800400000000000010000000010000200000004000000004000400000000001000 -04001000000000000100000000000000000000000040000100000000000000800400004000000010040000010000200000004000000004000400000000001000 -04001000000000000100000000000000000000000040000100000000000000800400004000000010040000010000200000004000000004000400000000001000 +00000000000000000000000000000000000000000000000100000008000000000400000000000010000000000400200000000000000004000000000000001000 +04000000080000000000000000000000000000000100000100000008000000000400000400000010000000000400200000000000000004000000000001001000 +04000000080000000000000000000000000000000100000100000008000000000400002400000010000000000400200000000000000004040040000001001000 +04000000080000000000000000000000000000000100000100000008000000000400002400000010000000000400200000000000000004040040000001001000 726 N(=N/C1C(C)=CC=CC=1)\C1C(C)=CC=CC=1 -00000000080000000000000000000040000080000200000000000000000000000000000000000000004000000002000000000000000000000000000000000000 -00000000082000000000400000000040000080000200000001000080000000000000000000000000004000000002000000000000000000000000040020000000 -00000000082000000000400000001040000280000200000001000080000000000000000000000000004000000002000000000000002004000000040020800000 -00000000082000000000400000001040000280000200000001000080100000000000000000000000004000000002000200000000002004000000040020800000 +00000000000000000000000000000040000080000200000000000000000000000000000000000000084000000002000000000000000000000000000000000000 +00000000002000000000000000000040000080000200000001000000000004000002008000000200084000000002000000000000000000000000000000000000 +00000000002000000000000000000840000080200200000001000200000004000002008000000200884000000002000000000000000004000040000000000000 +00000000002008000000000000000840000080200200000001000200000004000002008000000200884000000002000000000000000004000040100000000000 727 O(C1C=C(C(O)=O)C=CC=1)C -00000000000400000000000001000000000000010000000000000000000000000100000000000010006000000002000000000000000005000008000000000000 -0000000000040000000000008100004000000001000000000000000000000012010000000400001000600001000a000000000000000105000008000000000000 -4000000000040000000000008100004000000001000000000200000400000012010000000400001000600081000a000000200000100105000008000000000000 -4000000000040000000000008100004000000001000000000200000400000012010000000400001000600081000a000000200000100105000008000000000000 +00000000000400080000000000000000000000010000000000000000000000000100000000000010006000000002000000000000000005000008000000000000 +00000000000400080000000000000000000000010000000000000000008000180100000004000010406000000002000008008000000105000008000000000000 +40000000000400080000000000000000000000010000000000000000008040180100000004000030406000000003000008008000000105000008000000000800 +40000000000400080000000000000000000000010000000000000000008040180100000004000030406000000003000008008000000105000008000000000800 728 OCC1C=C(C)C=CC=1 00000000000000800000000000000000000000000200000000004000000000000000000000000000004000000002000000000000000401000028000000000000 @@ -4368,22 +4368,22 @@ OCC1C=C(C)C=CC=1 00000000000000800000000800000400200000000208002200004000000000000000000004000000004001000002000010000000000401008068000000000000 729 OC1C=C(CCN)C=CC=1 -00000000000000100000000000000008000000000000000000004100000000000000000000000000004000000102000000000000000001000408000000000000 -00000000000000100000000008000008000000000000400000004100000000000080000004000000004400000102000000000000040001000508080000000000 -00000000000000300000000008000008000008000000400000004100000000800080000004800000004400000102000000000000040401000508080000020000 -00000000000000300000000008000008000008000000400000004100000000800080000004800000004400000102000000000000040401000508080000020000 +00000000000000100000000000000000000000000000000000004100000800000000000000000000004000000102000000000000000001000408000000000000 +20000000000000100000000000000000000000000000000000004100000800000080000004000000004400000302000000000000000005000508000000000020 +2020000000000010000000000001000000000000000000000000c100000800000080000006000000004400000302000000010000000005000508001000000020 +2020000000000010000000000001000000000000000000000000c100000800000080000006000000004400000302000000010000000005000508001000000020 730 C(CCC)(CC)C -00000000000000000000000000000002000002000010000000000001000000000000010000000000000000010000000000000000000000000000000000000000 -00000000000000000000000000001002000002000010000000000001000000000000010000000000000080010200000000000000000004000000000000000000 -00000000000000000000000000001002000002000010000000000001000000000000010000000000000080810200000000000000000004000000000000000000 -00000000000000000000000000001002000002000010000000000001000000000000010000000000000080810200000000000000000004000000000000000000 +00000000000000000000000000000002000002000010000000000009000000000000010000000000000000000000000000000000000000000000000000000000 +00000000000000000080000000000002000002000010000000000009000000000000010000000000000000000200000000000000000000000000000004000000 +00000000000000000080000000000002000002000010000000000009000004000000010000000000000000000200000000000000000000000000000004000000 +00000000000000000080000000000002000002000010000000000009000004000000010000000000000000000200000000000000000000000000000004000000 731 IC1=CC=C(Br)C=C1 00000000000008000000000000000000000020000000000000000000000000000000000000000000004000000000400000000000000000000008000100000000 00000000000008001000002000000000000020000000000000000000000000000000020080000000404000000000400080000000000000000008000100000000 -00000000000008001000202000000000000020000000000000000000000000000800020080002000404000000000400080000000000000000008000100000000 -00000000000008001000202000000000000020000000000000000000000000000800020080002000404000000000400080000000000000000008000100000000 +00000000000008001000202000000000000020000000000000000000000000000800020080000000404000000000500080000000000000000008000100000000 +00000000000008001000202000000000000020000000000000000000000000000800020080000000404000000000500080000000000000000008000100000000 732 OC(CCC)(C)C 00000000000000000000000000008000000000000010000002000000000000000000010000000000000000000000000000100001000000000000000000000000 @@ -4392,16 +4392,16 @@ OC(CCC)(C)C 00000000000000000000000000008000000000002010000003000000008000000000010000000000000000000000000000100001000000000000000000000000 733 O1C(C)=CCC1=O -00008000000000000000000040000000000000000202000000000000000000002000000000000000001000000000000000000000000000000000000040000000 -0000800000000000000000004000000000000000024200000000000000000000200000000000000000100000000000100000000000000000000000004010000c -0000800000000000000000004000000000000000024200000004000000000000200000000000000000100000000000100000000000000000000000004010000c -0000800000000000000000004000000000000000024200000004000000000000200000000000000000100000000000100000000000000000000000004010000c +00008000001000000000000040000000000000000200000000000000000000002000000000000000001000000000000000000000000000000000000040000000 +00008000001000000200000040000000000000000240000000000000000000002000000000000000001000000000000000000000040400000000000040000008 +00008000001000000200000040000000000000000240000000000000200000002000000000000000001000000000000000000000040400000000000040000008 +00008000001000000200000040000000000000000240000000000000200000002000000000000000001000000000000000000000040400000000000040000008 734 C1CCC=C(C)C1 -00008000000000000000000000000000000000000202000000000000000000000080000000000000000000000080000000000000000000000000000000000000 -0000c000000000000000000000002010002000000202000000000000000000000080000000000000000000000080000000000040000000000000000000000004 -0200c000000000000000000000002010002000000202000000000000000000000080000000000000000000000080000000000040000000000000000000002004 -0200c000000000000000000000002010002000000202000000000000000000000080000000000000000000000080000000000040000000000000000000002004 +00008000000000000000000000000000000000000200000000000000000010000080000000000000000000000080000000000000000000000000000000000000 +00008002000000000000100044000010000000000200000000000000000010000080000000000000000000000080000000000000000000000000000000000004 +00008002000000000000100044000010000000000200000000000000000010000080001000000000000000000080000000000000000000000000800000000004 +00008002000000000000100044000010000000000200000000000000000010000080001000000000000000000080000000000000000000000000800000000004 735 ClCC=CC 04000001000000000000000000000000000000000010000000000000000000000020000000000000000000000000000000000000000040000000000000000000 @@ -4411,21 +4411,21 @@ ClCC=CC 736 N#CCCC=C 00000000000044000000000000000000000000000000000000000000000040000000100000000000000001000000000000000000000000000000000000000000 -00000000000045000000000000000000000000000000000000000000000240000000100000000000000001000000000000000000000000000400040000000000 -00000000000045000000000000000000000000000000000000000000000240000000100000000000000001000000000000000000008000000400040000000000 -00000000000045000000000000000000000000000000000000000000000240000000100000000000000001000000000000000000008000000400040000000000 +00000000000045080000000000000000000000000000000000000000000240000000100000000000000001000000000000000000000000000400000000000000 +00000000000045080000000000000000000000000000000000000000000240000000100000000000000001000000000000000100000000000400000000000000 +00000000000045080000000000000000000000000000000000000000000240000000100000000000000001000000000000000100000000000400000000000000 737 FCCCCCCC(=O)C -00000000000000000000000000000000000003000000000000000000000050000000000000000010000100000000000000000000008000000000000000000000 -00000000000000000000000000000000000003000010001000000020010050000000000000000010800100000000000000000002008000000000000000000000 -00000000000000000000000000020000000003000010001002000020010050000000000002000050800100000000000000000002008000000000000000000000 -00000000000000000008000000020000010003000010001002000020010050000000400002000050800100000000000000000002008000000000000000000000 +00000000000000000000000000000000000002000000000000000008000050000000000000000010000100000000000000000000008000000000000000000000 +00000000000010000000000000000000000002000000001000800008000050000000000000100010800100000000000000000002008000000000000000000000 +00000000000010000000000400020000000002000000001000800008000050000000000000100050800100000000010000000002008000000000000002000000 +00000000000010000100000400020000000002000000001000800008000050000000000000100450800100000000010010000002008000000000000002000000 738 C(CCCCCCCCC)CCCCCCCC 00000000000000000000000000000000000000000010000000000000000040000000010000000000000000000000000000000000000000000000000000000000 00000000000000000000000000000000000000000010000000000000000060000000010000000000800000000200000000000000000000000000000000000000 -00000000000000000000000000000000000000000010000000800000000460000000010000020000800000000200000000000000000000000000000000000000 -00000000000000000000000000000000000000000010000000800000000460800000010000020000800000400200000200000000000000000000000000000000 +00000000000000000000000000200000000000000010000000800000000060000000010000020000800000000200000000000000000000000000000000000000 +00000000000000000000000000200000000000000010000000c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c00000000000000004001800100000c00001000080004000008800100008000000000a41080000000020000000000008101020420000000000000 -40500000880c20080080100080004081900108000c00001003084004000008800100008020000000ac10800080024200000040040481010b8428400000000000 -40500000880c2008208c100080004081911108000c10001003084006200008800110008020006001ec1081008202c200000040040493010b8428500008228000 -40508000880c6008248c100083044081931109000c10001103084086210088800110008021006001ec1081008202c2000004402604b7010b8428500008228000 +00002050000c00000000000040000001800100000c00000000080004000018000100000000000000201080204008400000000000008101020420000000000000 +40002050080c00804000040040002001800100100c00010000088004000018000100000200201000221288206008c100000a0011008111030420808008000404 +40002050080c00a04000244040002001840504100c08810000088005200018020100a0030020100022128820600cc120020a0011028111830421808048000404 +42002051080c01a2c101244068002801840504100c18810008088005200018020100a0030020100022128828620cc130020a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s](Cl)(Cl)CC 00000000000000080000000000000000000000000010000000200000000000000000000000000000000000000000400000000000000000000000000000000000 -00000000000000080000000000000000000000000010000000200000010000000000000000000000000000000000400000000000000000000000000000000000 -00000000000000080000000000000000000000000010000000200000010000000000000000000000000000000000400000000000000000000000000000000000 -00000000000000080000000000000000000000000010000000200000010000000000000000000000000000000000400000000000000000000000000000000000 +00000000000000080000000000000000000000000010000000200002000000000000000000000000000000000000400000000000000000000000000000000000 +00000000000000080000000000000000000000000010000000200002000000000000000000000000000000000000400000000000000000000000000000000000 +00000000000000080000000000000000000000000010000000200002000000000000000000000000000000000000400000000000000000000000000000000000 744 [Pb+2].[O-]C([O-])=O 00000000000000000080000000000000000000000000000000100000000000000000000000000010000000000000000000000000000000000000400000000000 @@ -4465,195 +4465,195 @@ OCC([N+]([O-])=O)(CC)CO 745 OC1=CC=C(C(C2=CC=CC=C2)(C)C)C=C1 00000000000000000000000000008000000000000000000000000000200000000000000000000000004000002102000000000000000000000408000000000000 -00000000000000000000004000008000000000000000000001000004200000000000100010000010014000002102420010000000000000000408000000010000 -40000000000000000480004000008000000000040000000001000004200000000000100010000011014000002102420010820000008000000408000000011000 -40000000000000001480004000008100000000040200000001000004200000000000100010000011014000002102420010820000008000000408000080011000 +0000000000000000000000400000800000000000000000000100000c200000000000100000000010004800002102420010000000000000000408000000010000 +0000000000000080008000400000800400000084000001000900000c200001000000100000200010004800002102420010000000000000000408000000010000 +0000000000000080008002400000800400000084000001000900000c202101000000100000200010004800002102420010001000000000000408000000010000 746 [O-][N+](=O)C([N+]([O-])=O)CC -00000000000000000000000000000002000000000010000000020000000000000000000000000002000000000000000000000000000000010000000000000020 -00000000000000000000000000000002000000000010000000020000080000000000000000000002000000000000000000000000000000010000200000000020 -00000000000000000000000000000002000000000010000000020000080000000000000000000002000000000000000000000000000000010000200000000020 -00000000000000000000000000000002000000000010000000020000080000000000000000000002000000000000000000000000000000010000200000000020 +00000000000000000000000000000002000000000010000000020000040000000000000000000002000000000000000000000000000000010000000000000000 +00000000040010000000000000000002000000000010000000020000040000000000000000000002000000000000000000010000000000010000000000000000 +00000000040010000000000000000002000000000010000000020000040000000000000000000002000000000000000000010000000000010000000000000000 +00000000040010000000000000000002000000000010000000020000040000000000000000000002000000000000000000010000000000010000000000000000 747 OC1C([N+]([O-])=O)=C(C)C([N+]([O-])=O)=CC=1[N+]([O-])=O -0000000000000000000000001000000000000000020000000002000c000000000000000000000002000000000000000008000020000001020400000000000000 -0200000000000000000008001000000000002000020000000002000c000000000080000000000002000804000000000008000020000001020408000040000000 -0200000000000000400008001001400000002000020040000002000c000000000080000000000002020804000000000008000020020001020408000040000000 -0200000000000000400008001001400000002000020040000002000c00000000008000020000000202080400000000000800002002008102040800004000000a +0000000000000000000000001000000000000000020000000002000c000000000000000000000002000000000000000008000020000001000400000000000000 +0000008000000080000008001000000000002000020020000002000c000000000000000100000002000800000000000008000020000009000400000040000000 +0000008000040080000008001001000000002000020020000002040c000004000000000500000002000800000000000008020020000009000400000040000000 +0000008000040080000008001001000001002000020020000002040c000004000000000500000002000800000000002008220020000009000400000040000000 748 ClC1C2C(=CC=CC=2)C(O)=CC=1 00000000000000000000000000000000000000000000000000400000010020000000000000000000004000000002000000000000000000000400000000008000 -00000000000000000000000000000000008000000000080001400000010020004000000000000000204000000002000000200000000000000400000000008000 -10002004000080000000000000000000008000002800080001400000010020004000000000000000204000000002000010200000000001000400000000008000 -10002004040080000000000000000000008000002800080001400000010020014000000000000000204000000002000010200000000001000400000000008000 +00000000000000000000000000000000008000000000080001400000010020004000000000000000004000000102000000200000000000000400000000008000 +10000004000002000000000000000000008000000000080001400008010020024000000000000000004000000102000010300000000001000400000000008000 +10000004000002000040000000000001008000000000080001400008010020024000000000000000004000000102000010300000000001000400000000008000 749 OC1C2C(=CC=CC=2)C([N+]([O-])=O)=CC=1[N+]([O-])=O -0000000000000000000000000000000000000000000000000002000c010000000000000000000002004000000002000000000020000001020400000000000000 -0200000000000000000008000000000080802000000000000102000c050000000000000000000002004000000002000000000020000001020408000000000000 -0200000600800000000008000000000080802000000000001102000c050000000000040000000012004080004002000000000020000001020408100000000000 -1200000600800000000008000000000080802000000000001102000c050000000000441000000012004080004002000000000020000005020408100000000000 +0000000000000000000000000000000000000000000000000002000c010000000000000000000002004000000002000000000020000001000400000000000000 +0000000000000080000008000000000080802000000000000102000c050000000000000100000002004000000002000000000020000009000400000000000400 +0000000400800080000008000000000080802000000000001102000c050000000000000101000002004080104002000020000020010009000400000000000400 +0000000440900080001008000000000080802000000000011102000c050800000000000101000002004080104002000020000020010009000400000000000400 750 O(C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1[N+]([O-])=O)C -00000000000400000000000002000000000000000000000000020008000000000100000000000002000000000000000000000020000001020000080000000000 -000000010004000100000800020000000000000000080000000200080000000001000001000000020000040000000000000000a0000041020000080000000000 -000000030004000100080800020020000000000000080010000200080000000001000041000004020000040000000000000000a0000041020000080000000000 -000000030004000100080800020022000004000000080010000200080000000001040041000004020000040000000100000000a2000041020000080000000000 +00000000000400000000000000000000000000000000000000020008080000000100000000000002000000000000000000001020000001000000000000000000 +00001000000400800000080000000000000000000000000000020008080000020900000000000002000002080001000000001020000001000000044000000000 +00001000000400800000080000000000400000000000000000020008080000020900000100000002000002080801008000001020000001000000044000040000 +0080104000040080000008000000000040000000000040000002000808000002090000010000000200000208080100800000102800000100000004c000040000 751 N(C1=CC=C(/N=N/C2C3C(=CC=CC=3)C=CC=2)C=C1)(C)C -00000000080000000000020000000040000080000000000000080000010000000000000000000000004000000002000000001000000000000008000000000000 -0000000008201000000042000000004000808000000000000118002001100000100400000400004080400000000a0004000030000000000000080c0000000000 -0090000408201000000042002000004000808010000004000118002001100000124402000400004080400000010a0004002230000000000000082c0040040040 -0090000408201000000042102000004000a08010010014000918002001100000124402000400004080400000010a0004002230000004000000082c0040040040 +00000000400000000000020000000000000090000000000000000000010000000000000000000000084000000002000000001000000000000008000000000000 +0000000040000000002002000000000000829000200000000100000001100400002080800400000808400000000a000400001004000000200008280000000000 +0010002440000000402002800000008000839000200000000100000001100400002082900480000828400000000a000400001004000000200128a80000800000 +0090002448000000402002800000008000839000220000000100000001100400002082900480000828400000000a000420001004040000200128a80000800000 752 BrC1=C(O)C(Br)=CC=C1 00000001000000000000000000000000020020000000000000000004000000000000000000000000004000000002000000000000000000000408000000000000 -00000001000001004000000000000000020020000000000000001004000000000000020004000000004000000002000002000000000000000408000000000000 -00000001000001004000000008000000020020000000000200001004002000000000020004000000004000000002000002000400000000000408000000000000 -00000001000001004000000008000000020020000000000200001004002000000000020004000000004000000002000002000400000000000408000000000000 +00000001000001004000000000000000020020000000000000001004000000001000020004000000004000000002000000000000000000000408000000000000 +00000001000001004000000000000000020020000000000200001004002000001000020004000000004000000002000000000400000000000408002000000000 +00000001000001004000000000000000020020000000000200001004002000001000020004000000004000000002000000000400000000000408002000000000 753 IC1=C(O)C(I)=CC(I)=C1 00000000000000000000000000000000000080000000000000000004000000000000000000000000000000080000400000000000000001000400000100000000 -00000008000001000000000000000000000080000020000000000004000000000000000000000000000000080100400000010000000001000400000100400000 -00000008000001000000100000000000000080000020008000000004000008000000000000000000200000080300400000010000000001000400000100400000 -00000008000001000000100000000000000080000020008000000004000008000000000000000000200000080300400000010000000001000400000100400000 +00000000000000000000000004008000000080000020000000000004000000000000000000000000000000080100400000010000000001000400000100400000 +00001000000000000000080004008040000080000020000000000004000000000000000000000002000000080100400000010000000001000400000100401000 +00001000000000000000080004008040000080000020000000000004000000000000000000000002000000080100400000010000000001000400000100401000 754 [O-][N+](=O)C1C(N(C)C)=CC=CC=1 00000000000000000000020000000000000000000000000000020008000000000000000000400002004000000002000000001020000000000000000000000000 000000000000000000000a0000000001000000000000000001020028000000000000000000400002005000000002000000001020000000000000000000400020 -000000000020000000000a0000000001000000000000001021020028000000000000000000400002005000000002010010001020000000000000000000400020 -000000000020000000000a0000000001000000000000001021020028000000000000000000400002005000000002010010001020000000000000000000400020 +000000000000000000000a0000000001000000000000001021020028000000000000000000400002005000000002010010001024000000000000000000400020 +000000000000000000000a0000000001000000000000001021020028000000000000000000400002005000000002010010001024000000000000000000400020 755 OC(=O)C1=C(C)C=CC(C)=C1 -00000000100000802000000000000000000000010200000000000000000000000000000000000010000000000000000000000000000005000008000000000000 -000000001000008020000000000000000000000102000a0000000000000000001040000000000010000400000000010010000000000005000008000000000000 -000000001000008020000000000000002000000102000a0000000000000000001040000001000810008400000000010010001000000005000008000000000000 -000000001000008020000000000000002000000102000a0000000000000000001040000001000810008400000000010010001000000005000008000000000000 +00000000110000800000000000000000000000010200000000000000000000000000000000000010000000000000000000000000000005000008000000000000 +00000000110000a00000000000000000000000010200000000000080040000000040080000000010000000000000010010000000000005000008000000000000 +00000210110000a00000000000000000000000010200800000000080040000000040080000000010000000000000010010001000001005000008000000000000 +00000210110000a00000000000000000000000010200800000000080040000000040080000000010000000000000010010001000001005000008000000000000 756 ONC1C(C)=CC=CC=1 -00000000000000000000000000000040000000000200000000000000200800000000000000000000004000000002000000100000000000000000000000000000 -00000000002000000000000000000040000000040200000001000000200800000000000000000000006000000002010000100000000000000000000000000200 -00000000002002000000000000000040000000040200000001000000200800000000000000000002006000000002010000100000004004000000000000000200 -00000000002002000000000000000040000000040200000001000000200800000000000000000002006000000002010000100000004004000000000000000200 +00000000000000000000000000001040000000000200000000000000200000000000000000000000004000000002000000100000000000000000000000000000 +00000000082000000000000000001040000000000200000011000000240000000000000000000000004000000002000000100020000000000000000000000000 +00000000082000000000000000001040000000020200000011000000240000000000000000000000004000004002000000100020000004000000000000000000 +00000000082000000000000000001040000000020200000011000000240000000000000000000000004000004002000000100020000004000000000000000000 757 OCC1C([N+]([O-])=O)=CC=CC=1 -00000000000000000000000000000000000000000000000000020008000000000000000000000002004000080002000000000020000400000020000000000000 -00000000000000000000080000000000000000000000000001020008000000000804000000000002045000080002000000002020000400000020000000000000 -00000000000000000000080000000800000000000000000001020008000100000804000000000002445000080002010000002020000400000020000000000000 -00000000000000000000080000000800000000000000000001020008000100000804000000000002445000080002010000002020000400000020000000000000 +00000000000000000000000000000000000000000000000000020008000000000000000000000003004000000002000000000020000400000020000000000000 +00000000000000000000080000000000001000000000000001024008800000000000008000000003005000000002000000000020000400000020000000000000 +00000000002000000000080000000000001000100000000001824008800000000000008000000003005000000002010000000020000404000020000000000000 +00000000002000000000080000000000001000100000000001824008800000000000008000000003005000000002010000000020000404000020000000000000 758 N1=C2C(C=C(C=C2)C)=CC2C1=CC=CC=2 -00400000000000a00000000000000040000000000200000000000000001000000000000000000000004000000002000000000000000001000008000000000000 -80400000002000a00000000080000040000000000200000001400000021000000060000000400100004000000002000010000000001001200008000000000000 -c0401000002000a00004000080008044000000081300000001400000021000080060000000400100004220001102000010000000001001200008000000200000 -c0401000002000a000840000800080440000000a1300000001400000021000080060008040400100404220001102000110000000001001200008008000200000 +00000000400000800000000000000000000000000200000000000000001000000000000000000000004000000202000000000000000001000008000020000000 +00000000400000800008200000000000100000200200000001000000001000000140010400000001004000000302000010000000000001000008200020000000 +0000040040000080000820000001080010000020020000001100000000100000054001041094008100400000030200001000000000000100000820002880c000 +0000040040000080000820000001080010000420020000003100000000100000255001041094008100400000030200001800000000010100000820002880c000 759 O=C(C1=CC=CC=C1)C#N -00000000000000000000000001000000000000000020000000000000000000000000000000000010004001000042000000000000000000000008000000000000 -00800000000000000000004001000000080000000020000001000000000000000000000000000010004001010042000000040000000000000008000000000080 -00800000000000100080004001000000080000000020000001000000000000000000000100000010004001010042080000040000080000000008000000000080 -00800000000000100080004001000000080000000020000001000000000000000000000100000010004001010042080000040000080000000008000000000080 +00000000000000080000000000000008000000000020000000000000000000000000000000000010004001000002000000000000000000000008000000000000 +00000000000000080000004000000008000000000020000001000000208000000000000000000010004001800002000000000000000000000008000010040000 +000000000000000800801040000000080000000000a0000001000000208000000000000000000010004001800012000000000000400000000008000010040000 +000000000000000800801040000000080000000000a0000001000000208000000000000000000010004001800012000000000000400000000008000010040000 760 OC1C(C=CC(O)=O)=CC=CC=1 -00000000000000000000000000000000000008000000000000000000200020000000000000000010004000000002000000000020000004000400000000000000 -000000000a0000000400000000000000000008001000002001000000200020000000000000000010004000000002000000000020000004000400000000140000 -000000000a0000010400000000000000000008001000002001000000200020000000000000000010044000000002000001000220000804000400800000140000 -000000000a0008010400000000000000000008001000002001000000200020000000000000000010044000000002000001000220000804000400800000140000 +00010000000000000000000000000000000000000000000000000000200020000000000000000010004000000002000000000020000004000400000000000000 +00010000000100000000000000000000000000001000000001000000a0002000000000000400001000c000000002000000000020000084000400000000100000 +00010000000100000000000000000000000000001000000001080000a0002000000800000410001000c400000002800000000020000884000600000000100000 +00010000000100000000000000000000000000001000000001080000a0002000000800000410001000c400000002800000200020000884000600000000100000 761 N1C2C(=CC=CC=2)N=C1C -00400000000000000000000000040000000000000200000000008000001000000000000000000000004000000002000000000000000000000002000000000000 -00400000000002000000000000040000400000000200000001008000001400000020000000000000004000000002000000000000000000200002000000000004 -00401000000002000000100000040800400000080200000001208000001400000020000000800000004000100002000000000000000000200012000000000004 -00401000000002000000100000040800400000080200000001208000001400000020000040800000004000100002000000000000000000200012000000000004 +00000000000000000000000000040000000002000200000000000000001000000000000000000000004000000202000000000000000000000002000000000000 +00000000000000000200000000040000000022000200010001000000001000000000010000000000004000000202000000000040000000000002000000000000 +00000000000000004200000000040080000022000200010001000000001004000000810000100000404000008202000000000040000000000002000000800000 +00000000000000004200000000040080000022000200010001000000001004000000810000100000404000008202000000000040000000000002000000840000 762 ClC1=CC([NH3+])=C(S)C=C1.[Cl-] 00002000000000000000000000100000000000000000000000200000000000000000000000000000000400000000000000002001000001000008000000008000 00002000000000000000080000120000000000000000000000200000000040000000000400000000000400408000000000002001000001000008000000008000 -0000208000000000000008000012000000000000000000000020000000004000000000060000000000040040800000000000a001040001000008000000008000 -0000208000000000000008000012000000000000000000000020000000004000000000060000000000040040800000000000a001040001000008000000008000 +00102080000000000000080000120000000000000000000000200000000040000000000500000000000400408000000000002001040001000008000000008000 +00102080000000000000080000120000000000000000000000200000000040000000000500000000000400408000000000002001040001000008000000008000 763 C(C(C)=CC)C 00000000000000000000000000000002000002000010000000000000000000000000000000000000000000100000000000000008000000000000000000000000 -00000000000000008000000000000002000002000010100000040000000000000000000000000000000000100000000000000008000000000000000000000000 -00000000000000008000000000000002000002000010100000040000000000000000000000000000000000100000000000000008000000000000000000000000 -00000000000000008000000000000002000002000010100000040000000000000000000000000000000000100000000000000008000000000000000000000000 +00000000000000008000000000000002000002000010100000000000000000000800000000000000000000100000000000000008000000000000000000000000 +00000000000000008000000000000002000002000010100000000000000000000800000000000000000000100000000000000008000000000000000000000000 +00000000000000008000000000000002000002000010100000000000000000000800000000000000000000100000000000000008000000000000000000000000 764 [O-][N+](=O)C1=C(C)C=C(C)C([N+]([O-])=O)=C1 -00000000100000000000000000000040000000000200000000020008000000000000000000000002000000000000000000000020000001020000000000000000 -02000000100000000000080000000040004000000200000000020028000000000000200000000002000800000000000000000020000001020000000800000000 -02400000100080000000080000000040004000000200000000020068000000000000208000000002000800000000000000100020000001020000010800000000 -02400000100080000000080000080040004000000200000000020068000000000000208000000002000800000000000000100028000001020000010800000000 +00000000100000000000000000000040000000000200000000020008000000000000000000000002000000000000000000000020000001000000000000000000 +00000000100000800200080004000040004000000200000000020028000000000000000000000002000000000000000000000020000009000000000800000000 +0000000010000080020008000400004000400000020000000002042800000082000000000000004a000200000000000000000020000009000000000800000000 +0000000010000080420008000400004000400000020000000042042800000082000000000000004a000200000000000000000020000009000000000800000000 765 OC(=O)C(CCC(O)=O)C -00002000000000000200000000000000000003000000000000000000000000000000000000000010000000010000200000000000000004000000000000000000 -00002000000000000300000000000000000003000000000000080000000000004000000000000010000000010000200000000000000004000040020000000000 -00002000000000000300000100000000000003000000000000080000000000004008000000004010000000010000200000000000000004000040020000000000 -00002000000000000300000100000000000003000000000000080000000000004008000000004010000000010000200000000000000004000040020000000000 +00002000000000000200000000000000000002000000000000000008000000000000000000000010000000000000200000000000000004000000000000000000 +00002000000400000200000000000080000002000000000080000008008000000000000000000010080000000000200000000000000004000000000000000000 +00002000000400000200000000000080000002000000000080000008008000000000000001000010080000000000200000000000000004080000000008000000 +00002000000400000200000000000080000002000000000080000008008000000000000001000010080000000000200000000000000004080000000008000000 766 [Cl-].[Cl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c0000000000 -000000100000040020000000000000000000000120000800010200080000000000000800000004120000000000200000000000000000650400080c1000400000 -000000100000040020000000000000000000000120000800010200081000000000000800000004120000000000200000000000000000650400080c1000400000 +00000000010004000000000000000000000000010000000000020008080000000000000000000012000000000000000000000000000025000008000000000000 +0000000001000420000200000000002000000001000000002002000808000000000000000000001200000000000100000000000000202d000008000000040000 +000000000100042000020000000000a000000001000000002002000808000000000000000000001200000000000100000000000000202d020008000000040040 +000000000100042000020000000000a000000001000100002002000808000000000000000000001200000000000100000000000000202d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c2010000000000000000092004002200001000000000000000000100008000084000000 769 P(OC1=CC=C(C)C=C1)(OC1=CC=C(C)C=C1)OC1=CC=C(C)C=C1 00000000000000800000000020000000000000000200000000000000000000000000000000000000006000000000000000000000000000000008000000000002 00000010000000880000010020000000000000000200000000000400000000000040000004000000006000400000000000000000000000000208000000000002 -00000010000000880000010020000100000000000200002000000400000000000040040004000000006000400080000000000000000000000208600000000002 -00000010000010880000010020000100000000000200002000000420000000000040040004000000006000400080000000000100000000000208600000000002 +00000010000000880000010020000100000000000200002004000400000000000040040004000000006000400080000000000000000000000208200000000002 +00000010000010880000010020000100000000000200002004000400000000000440040004000000006000400080000000000000000000004208200000100002 770 OC1C=C(CC(O)=O)C=CC=1 00002000000000000000000000000000200000000000000000004000000000000000000000000010004000000102000000000000000005000408000000000000 -00002000200000000000000000000020200000000000000000004000000000000080000004000010004400000102000000000000040005080508000000000000 -00002000200000000000100010000020200001000000000000004000000000000080000004800010004400000102000000000000040405080508000000000000 -00002000200000000000100010000020200001000000000000004000000000000080000004800010004400000102000000000000040405080508000000000000 +20002000000000000000000000000020200000000000000000004000000000000080000004000010004400000102000000000000000005080508000000000000 +21202000000000000000000000000020200000000040000000004000000000000080040004000010004400000102000400000000000005080508001000000000 +21202000000000000000000000000020200000000040000000004000000000000080040004000010004400000102000400000000000005080508001000000000 771 N(C1=CC=C(/N=N/C2=CC=CC=C2)C=C1)C 00000200000000000000000000080000000080000000000000000000000000000000000000000000004000000002000000000000000000002008000000000000 -0000028008000000000200401008000000008000000000000100000000100000000000010000000000400000000a010400000000000000002008080000000000 -0000028008000000008200401008000000008000010000000100000000140000000002010000020000400000002a010400000000000000002008080000000100 -0000028008500000008200401008000000008400010000000100000000140000000002010000020000400004002a210400000000000000002008080000000100 +0000028008000000000200400008000000008000000000000100000000100000000000010000000000400000000a010400000000000000002008080000000400 +0000028008000000008200400008000000008000010000000100000000140000000002010000020000400000000a010400000000000000002008080000002400 +0000028008000000008200400008000000008000010000000100000000140000000002010000020000400004000a210410000001000000002008090000002400 772 O=CNNC1=CC=CC=C1 -00000200000000000000000000000000000000000000000000000000000000000000000000000000024080000002200000000000000000000208000000000000 -00000200000000002000004000200000000000000000000001000000000000100000000000000000024080000002200000000000000040200308000000000000 -00000200000000012080004000220000000000000000000001000000000000100000000000040000024080000002202000000000000040200308000040000000 -00000200000000012080004000220000000000000000000001000000000000100000000000040000024080000002202000000000000040200308000040080000 +00000200000000000000000000000000000000000000000000000000000000000000000000000000024080000002000000000000000080000208000000000000 +00000200000000000000004000000000800000000400800001000000000000100000000000000000024080000002000000000000000080200308000000000000 +00000200000000000080004000800000800000000400800001000000000000100000000000000400024080000002002000000000000080200308000200000080 +00000200000000000080004000800000a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c000000000020000000000800 -0000000000000200010000000000800000000000001000000000000000000080400010000000001000000000000000000000000c000000000020000000000800 +00000000000002000000000000008000000000000010000000000000000000000000000000000010000004000000000000000004000000000020000000000000 +08000000000002000100000000008000000000000010000000000000000000002000000000000010000804000000000000000004000000000020000000000000 +08000000000002000100000000008000000000000010400000000000000000002000000000000010000804000000000000000004000000000020000000000000 +08000000000002000100000000008000000000000010400000000000000000002000000000000010000804000000000000000004000000000020000000000000 775 OC(CO[N+]([O-])=O)CO[N+]([O-])=O -00000000000000000000800000000000000000000000000000024000000000400000000000000002000000000000000000000000004004000000000000000000 -00000001000000000000800000000000000000000000000000024000000000c00000000000000002000000000000008000000000004004000040000000000000 -00100001000000000000800000000400000000000000000000024000000000c00000000000000002000000000000008000000000004004000040000008000000 -00100005080000000000800000000400000000000000000000024000000000c00000000000000002000000000000008000000000004004000040000008000000 +00000000000000000000800000000000000000000000000000020000000000400000000000000002008000000000000000000000000004000000000000000010 +0000000000000000000080000000000000000000000000000002800000000040000000000000000a008000000000000010000000000004000000000000000810 +0008000000000000000080000000000000000000000000000002800000000040000000000000000a008021000000000010000000000004000000000000000810 +0008000000000000000080000002000000000000000000000002800000000040000000000000000a008021010000000010000000000004000000000000000810 776 OC(CCCCCC)CC -00000000000000000000800000000002000000000010000000000000000040000000010000000000000000010000000000000000000004000000000000000000 -02000000000000000000800080000002000000000010000000000000010060000000010200000000800000010200000000000000000004000000000000000000 -02000000000000000000800880000002000000000010000000000000010060000000010280020000c00000010200000000000000000024000000000000000000 -02000000000004000000800880000003000000000010000000000000010060000000010280020000c00000010200000000000000000024000000000001000000 +00000000000000000000800000000002000000000010000000000008000040000000010000000000000000000000000000000000000004000000000000000000 +00000000000000000000800000000002000000000010000000000008010260000000010000120000800000000200000000000000000004000000000000000000 +00000000000000000000840000000002000008000010000000000008010260000800010000120010800000000200000000000000000004000000000000000000 +00000000000000000000840000000002000008000010000000002008010260000800010000128010800000000200000000000000000004000000000200000000 777 O(N=O)C 00200000000400000080000000000000000000000000000000000000000000000000400000000000000000000000000000000000000000000000000000000000 @@ -4662,10 +4662,10 @@ O(N=O)C 00200000008400000080000000000000000000000000000000000000000000000000400000000000000000000000000000000000000000000000000000000000 778 NC(CCC)C -00000000040020000000000000000000000002000010000000000000000000000000010000000000000000010000000000000000000000000000000000000000 -00000000040020000000000000000000000002000010000000000000000200000000010080000000000080010000000000000000000000000000000000000000 -00000000040020000000000000000000000002000010000000000000000200000000010080000000000080010000000000000000000000000000000000000000 -00000000040020000000000000000000000002000010000000000000000200000000010080000000000080010000000000000000000000000000000000000000 +00000000040020000000000000000000000002000010000000000008000000000000010000000000000000000000000000000000000000000000000000000000 +02000000040020000000000000000000000002000010000200000008000000000000010000000000000000000000000000000000000000000000000000000000 +02000000040020000000000000000000000002000010000200000008000000000000010000000000000000000000000000000000000000000000000000000000 +02000000040020000000000000000000000002000010000200000008000000000000010000000000000000000000000000000000000000000000000000000000 779 O=C(NC(=O)C)C 00000000000001000000000000000000000002000000000000000000000000000000000000000010000000000000000000000000000001000000000000000000 @@ -4674,16 +4674,16 @@ O=C(NC(=O)C)C 00000000000001000000000000000000008002000000000000000000000000000000000000000010000000000000000000000000000001000000000000040000 780 O(C(CCC)C)C(=O)C -00000000000000000000000000000000000002000010000000000000000000000000010000000010000000010008000000000000000010000000000000000002 -00000000010000000000000000000000000402000010000000100000000000000000010000000010400080010008000000000000000010000000000000000002 -00000000010000000000000000000000000402000010000000100000000000000000010000000010400080010008000000400000000090000000002000000002 -00000000010000000000000000000000000402000010000000100000000000000000010000000010400080010008000000400000000090000000002000000002 +00000000000000000000000000000000000002000010000000000008000000000000010000000010000000000008000000000000000010000000000000000002 +00000000010000000080000200000000000002000010000000000008000000000000010000000010400000000008000000000000000010000000000000000002 +00000000010000000080000200004000000002000010000000000008000000000000010000000010400800000008000020000000000010000000000000000002 +00000000010000000080000200004000000002000010000000000008000000000000010000000010400800000008000020000000000010000000000000000002 781 O(C(=O)CCCCC)CCC -00000000000000000000000000009000000001000010000000000000000040004000010000000010000000000000000000000000000000000000000000000000 -00000000000000000000000001009000000001000010000000000000010068004000010000001010000000080200000000000000000000000000000000000000 -00000000000000000000200001009000000001080010000008020000010068004800018000001010000000080200000000000000000000000000000000000000 -00000210000000000000200001009000000001084010000008020000010068004800018000001010000000080200000000000000000000000000000000000040 +00000000000000000000000000009000000000000010000000000008000040000000010000000010000004000000000000000000000000000000000000000000 +00000000000000000000040000009000000000000010000000000008000060000000010020100010000004000200000000000000000080000000000000000000 +0000000000000000000004000000900000000000001000000000000800006000000001002018001000000c400200000000000000000090000000000000000040 +0000100000000000000004000000900000000000001000000000000800006000000021002018001000000c400200000000000000000090002000000020000040 782 BrCCCO 00000000000000000000000000000000008000000100000000000000000040000000000000000000000000000000000000000000000000000020002000000000 @@ -4699,123 +4699,123 @@ ClC(=O)C=CC(Cl)=O 784 O(CCC)CC 00000000000002000000000000001000000000000010000000000000000000000000010000000000000000000010000000000000000000000000000000000000 -00000000000002000000000000001000001000000010000000000000000000000000010000000000000000002010000000000000000000000000020000000000 -00000000000002000000000000001000001000000010000000001000000000000000010000000000000000002010000000000000000000000000020000000000 -00000000000002000000000000001000001000000010000000001000000000000000010000000000000000002010000000000000000000000000020000000000 +00000000000002000000000000001000000000000010000000000000000000000000010000000000000020002010000000000000000000000000020000000000 +00000000000002000000000000001000000000000010020000000000000000000000010000000000000020002010000000000000000000000000020000000000 +00000000000002000000000000001000000000000010020000000000000000000000010000000000000020002010000000000000000000000000020000000000 785 O(CCOC=O)C 00000000000400000000000000001000000000000000000000000400000000000000000000000000000080000010000080000000000000000000000000000000 00000000000400000000000000001000000000000000000000000400000000000000000000000000800090100090000080000000000000040000000000000000 -00000000000400000000000000001000001000000000000000000400000000000000000000000000800090100090000088000000000000040000000004000000 -00000000000400000000000000001000001000000000000000000400000000000000000000000000800090100090000088000000000000040000000004000000 +00000000000400000000000000001000000000000000000000000400000000000000400000000000800090100090000088000000000000040000000004000000 +00000000000400000000000000001000000000000000000000000400000000000000400000000000800090100090000088000000000000040000000004000000 786 ClCCCCCCC 04000000000000000000000000000000000000000010000000000000000040000000010000000000000000000000000000000000000000000000200000000000 04000000400000000000000000000000000000000010000000000000000060000000010000000000800000000200000000004000000000000000200000000000 -04000000400000000000000000000000000000000010100000000000000460000000010000020000800000000200000000004000008000000000200000000000 -040000004000000000000000000000000000000000101000000000000004e0000000010000020000800000000200000000004000008000000000200000000000 +04000000400000000000000000200000000001000010000000000000000060000000010000020000800000000200000000004000000000000800200000000000 +44000000400000000000000000200000000001000010000000000000000060000000010000020000800000000200000000004000000000000800200000000000 787 O(N=O)CCCCCCCC 00200000000000000000000000001000000000000010000000000000000040000000410000100000000000000000000000000000000000000000000000000000 00200000000000000000000000001000000010000010000020000000000060000000410000100000800000000200000000000000000000000000000008000800 -00200000000000000040000000001000000010000030000020800000000460000000410000120000800000000200000000000000000000000040000008000c00 -00200000000000000040000000001000000010040030000020800000000460810000410000120000800000000200000001000000000000000040000008000c80 +00200000000000000040000000201000004010000010000020800000000060000000410000120000808000000200000000000000000000000000000008000c00 +00200020040000000040000000201000004010000010000020c00000000060010000410000120000808000000200000000000000000000000000000008000c20 788 ICCCCCCCCCCCCCCCCCC 00000000000000000000000000000000000000000010000000000000000040000000010000000000000000000000000000000000000000000000000108000000 00000000000100000000000000000000000000000010000000000000000060000000010080000000800000000200000000000000000000000000000108000000 -00000000000100000000000000000000000000000010100000800000000460000000010080020000800000000200000000000000000002000000000108000000 -01000000000100000100000000000000000000000010100000800000000460800000010080020000800000400200000200000000000002000000000108000000 +00000000000100000000000000200000000000000010100000800000000060000000010080020000800000000200000000000000100000000000000108000000 +00000400000108000000000000200000000000000010100000c00000000060100000010080020000800000400200000000000000100000000000000108000000 789 ClC(Cl)(Cl)CCl 04000000000000000000000000000002000000040000000000000000000000000000000000000000000000000000000000000000000000000020000000000000 -04000000000000000000000000000002000000040000000000000000000000000000000000000001000000000000000000000000000000000020000000000000 -04000000000000000000000000000002000000040000000000000000000000000000000000000001000000000000000000000000000000000020000000000000 -04000000000000000000000000000002000000040000000000000000000000000000000000000001000000000000000000000000000000000020000000000000 +04000000000000000000000000000002000000040000000000000000004000000000000000000000000000000000000000000000000000000020000000000000 +04000000000000000000000000000002000000040000000000000000004000000000000000000000000000000000000000000000000000000020000000000000 +04000000000000000000000000000002000000040000000000000000004000000000000000000000000000000000000000000000000000000020000000000000 790 O=C(N(C)C)NC -00000000000000000000020000080000000000000000000000000010000000000000000000000010000000000000000010000000000010000000000000000000 -00000000000000000000020000080000000000000000000000000010000010000000000000010010000000000000000010000000008010000000000000000000 -00000000000000000000020000080000000000000000000000000010000010000000000000010010000000000000000010000000008010000000000000000000 -00000000000000000000020000080000000000000000000000000010000010000000000000010010000000000000000010000000008010000000000000000000 +00000000000000000000020000080000100000000000000000000000000000000000000000000010000000000000000010000000000010000000000000000000 +00000800000000000000020000080000100000000000010000000000000080000000000000000010000000000000000010000000000010000000000000000000 +00000800000000000000020000080000100000000000010000000000000080000000000000000010000000000000000010000000000010000000000000000000 +00000800000000000000020000080000100000000000010000000000000080000000000000000010000000000000000010000000000010000000000000000000 791 O([C@@H]1CC2=CCC3[C@H]4C([C@H](CC4)C(CCCC(C)C)C)(C)CC[C@@H]3C2(C)CC1)C(=O)CC -0000800000080000000002000000c00282000a000010001100000004000040000000000000000010000040014000020000000080000000000000000200000000 -0000800040080000040002000800c1028a000a000010001110004004081040001005000000000050082040014000020000200080001000082000000200800000 -0000800040080008040003000800c10a8a000a00081002111000400408304200110f000808080250082064014000020000205080001000082000011280800000 -0200802040080408040003000808c14a8e000a00081002111000400408324208110f00880808065108206c0140000200012050800010000a280101128080c800 +0000800000180000000002000000c00282000200001000000000000c000050001000000000000010000040004000000000000080000100000000000000000000 +8080800020180000400026880000e00282000200001000010000000c041050003040000000000010012040184000000000480080002100000000010000800800 +8080800020180000400026884000e00282020210001110010000000c049050403040800200408010012040184000000000680081002108008084010000800a80 +a080800120180000400026c84800e00682020210801110014000000c0590504030e0800200408010016060184002000000680081086108008084010000824a80 792 BrC1=C(Br)C=C(Br)C=C1Br 00000001000008000000000080000000020020000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000 -00800001000008000000000080000000020020000008000000000000000000000004000000000000000000000000000000000080000001000000000000000000 -40800001000008000000000080802000020020000008000000000000000000000004000000000000000000000000000000000080000001400000200000000000 -40800001000008000000000080802000020020000008000000000000000000000004000000000000000000000000000000000080000001400000200000000000 +00000001000008000000000080000000020020000048000000000000000000000004000000000000000000000000000000000080000001000000000000000000 +40000001000008000100000080000000020020000048400000000000000000000004200000000000000000000000000000000080000001400000000000000000 +40000001000008000100000080000000020020000048400000000000000000000004200000000000000000000000000000000080000001400000000000000000 793 O(C(=O)C1=CC=C(C(OCC)=O)C=C1)CC -00000080000002000000000001000000000000000010000000000000000000004000000000000010004000000000000000000000000000000008000000000000 -00000080000002000000000001000200000004000010000000000000000000804000000000000010004000040000000008000000000000040008000000000000 -00000088000002000000000001000200000004000010001000000000000000804000000000000010004000040000000008000000000010040008000000000004 -00080088000002000000000001000200000004000010001000000000000000804800000000000010004000040000000008000000000010040008000000000024 +00000000000002080000000000000000000000000010000000000000000000000000000000000010004004000000000000000000000000000008000000000000 +00000000000003080010000000000000000000000010000000000000000000000000000000000010004806000000000008000000000000000008000000001000 +00000000000003080010000000080020000000000010000000008000000000000008000000000010004806000000000008000000000000000008000000001000 +00000000000003080010000000080020000000000010000000008000000000000008080000000010004806000000000008000000000000000008000000005000 794 C1(=CC=CC=C1)C=CC 00000000000000000000000000000000000000000010000000000000000000000000000000000000004000000002000000000020400040000008000000000000 00000000000000000040004000200000000000000010000001000000000000000000000000000000004020000002040000000020400040000088000000000000 -000000004040000000c0004000200000000000000010000001040000000000000000000000000000004020000002040000000020400040000088000000004000 -000000004040000000c0004000200000000000000010000001040000000000000000000000000000004020000002040000000020400040000088000000004000 +000000000040000000c0004000200000000000000010000001040000000000000000000000000000024020000002040000000020400040000088000000004000 +000000000040000000c0004000200000000000000010000001040000000000000000000000000000024020000002040000000020400040000088000000004000 795 S1C(C)NC(C)SC1C 00000000000000040000000000000000000004000400000000000000000000000000002000000000000000000000200000000000000000000000000000000000 00000000000000040000000000000000000004000400000000000000000000000000002000000000800000000000200000000000080000000000000004000400 -00000000000000040000000000000000000004000400000000000000000000000000002000000010800000000000200000000001080000000000000004000402 -00000000000000040000000000000000000004000400000000000000000000000000002000000010800000000000200000000001080000000000000004000402 +00000000000000040000000000000000000004000400000000000000000000000000002000000010820000000000200000000000080000000000000004000402 +00000000000000040000000000000000000004000400000000000000000000000000002000000010820000000000200000000000080000000000000004000402 796 O=CCCCCCCCCCCCCCCCCC 00000000000000000000000000000000000000000010000000000000000040000000010000000000000080000000000000000000000002000000000000000000 00000000000000000000000000000000000000000010000000000200000060000000010000000000c00080000200000000000000000002008000000000000000 -00000000800000000000000000000000000000000010000000800200000460000000010000020000c00080000200000000000000000002008000000000040000 -00000000800000000000000000000000000000000010000000800200000460800000010000020002c00280400200000200000000000002008000000000040000 +00000000800000000000000000200000000000000010000000800200000060000000010000020000c00080000200000000000000000002008000000000040000 +00000000800000000000000000200002000000000010000000c00200000060100000010000020000c00280400200000000000000000002008000000000040000 797 C1(C2C(C3=CC=CC=C3)=CC=CC=2)C(C2=CC=CC=C2)=CC=CC=1 -00000000000000000000000000000040000000000000000000000000010000000000000000000000004000000002000000000000000000000008000000000000 -00000000002000000000004000010040008000000000000001100000010000000000000004000040004000000002000000000000000000000008000000000000 -00000004002000000080004400010040008000000000040001100000010000400000000004000041004000000002000000080000000008000008000000000400 -00000004002000000080004400010040008000000000040001100000010004400000000004000041004008000002000000080000100008000008000000000400 +00000000400000000000000000000000000000000000000000000000010000000000000000000000004000000002000000000000000000000008000000000000 +00000000400080000000004000000000008200000000000001000000010000000020000004000000004000000002000000000000000000000008200000000000 +00000004400084000080004000000000008200000000000001200000010000000021000004020000004100000002000000200000000000000008200000000400 +00000004400084000080404000000000008200000000020001200000010000000021000044020000004100000002000000200000000000000008200000000400 798 C1(C2=CC=CC=C2)=CC=C(C)C=C1 -00000000000000800000000000000040000000000200000000000000000000000000000000000000004000000002000000000000000000000008000000000000 -00000400002000800000014000000040008000000200000001000000000000000040000004000040004000000002000000000000010000000008000000000000 -0000040000200080028001400000004080800000020000000100000000000040004024000400004000c000000002000000000000010000000008000000000002 -0000040000200080028001400000005080800000020000000100000000000040004024000400004000c000000002000000000040010000000008000000000002 +00000000400000800000000000000000000000000200000000000000000000000000000000000000004000000002000000000000000000000008000000000000 +00000000400080800000014000000000000000000200000001000000000000000060000004000000004000000082000000000040000000000008200000000000 +00000200400080800080014000040000000010000200000001200000000000000060040004000000004000080082000000000040000080000008200000000000 +00000200400080800080014000040040000010000200000001200000000000000060040004000000004000080082000200000040000080000008200800000000 799 O=CC(=CCCC)CC 00000000000000000000000000000002000000000010000000000000000060000000010000000000000880000000000000000000000000000000000000000020 -00000000000000000040000008000002000000080010001000000000000060000002010000000000000880000000000000000000000000000000000000000020 -00000000000000000040000008000002000000080010001020000000000060000002010000000001000880000000000000000000004000000000000000000020 -00000000000000000040000008000002000000080010001020000000000060000002010000000001000880000000000000000000004000000000000000000020 +000000000000000000400000080000020000000000100010000000000000600000020100000000000008a0000000000000000000000000000000000000000020 +000000000000000000400000880000020000000000100010200000000000700000020100000000000008a0000000000000000000000000000000000000000020 +000000000000000000400000880000020000000000100010200000000000700000020100000000000008a0000000000000000000000000000000000000000020 800 S1C2=C(C=C(C=C2)C(=O)CCC)N(CCCN2CCN(C)CC2)C2C1=CC=CC=2 -00000000000000000000000003000000000001080010000210801000000040400400010000000010005000000002020000000000000001200028000000000000 -000000400000010000041000030100000080010803100a031181100040004048040001000000c010005100004002020040008000000001240028400000000000 -010800400000010000041100030900000080010803180b0311813000600040480c0009820408c110005100404006120040028004000801240028400000000000 -010800402000010000041100030900000180090a03580b0311813000610440480c0009820408c11000510040400612004002808400080124002a400004000000 +000000080000000a0000000012000000000000080018100010000008000040000000010000000010005000000002020000000000000001200008000000000000 +000000080000020a000000401a00008000000008001810001108000a000040080000010800000010005402008802060000000110004001200008400008124000 +000000880000020a000000501e00088000010008001810003188000a000048084000010810400012815402008806060100006110024001201008400008924000 +022000880000420a000000525e40088000014008001a90003188000a000048084000010810400012815402108906060100006110024001203008480008926000 801 C12CC1CC=CCC2 -00000000000002000000000000000000000000000000000000000000000000000080000000000000000080000000820000000000000000000000000000000000 -02000000000002000000000000000000000000001000000880000000000000000080000040010000000080000000820000008000200000000000000000000000 -02000000000002010000100000000000000000003000000880000000000000000080000040010000000080201000a20000008000200000000000040040000000 -02000000000002010000100000000000000200003000000880000000000000000080000040010000000080201000a20000008000200000000000040040000000 +00000000001002000000000000000000000000000400000000000000000010000080000000000000000080000000000000000000000000000000000000000000 +02040200001002000000400000000000000000000400000000000000000010000080000000000000000080000004000000200000000000000000000000000010 +02040200001002008000400000000000000000000400000000000000000010002080000002000000008080000004010000200000000000008400400000000010 +0204020000100200800040000000000000000000040000000000000000001000208000000200000000808000000c010000200000000000008400400000000010 802 [Cl-].O(CC[NH+](CC)CC)C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1 -01008000000000000000000000305000000000000010000000080000000000004000000000000010004000000002000000000000000000800008000000000000 -01008800000000000000004004305008000008008010000001080000000000044000000000020010004000000002000000000000000000800018020000000008 -01008c0040000000208000400431700800000c008010000001080000000000044000000000020010004000000042000001000000000000800018020000000008 -01008c0040000000208000400431700800000c008010000001080002000800044000040000030010004000000042000001000000000000802018020000000008 +00008000000000000000000000105000000010000010000000000001000000000000000000000010004004000002000000000000000000800108000000000000 +00008800000000000800004000105020000010000010000003000001000010000000000008000010004004080002000000000400000020800108002000000000 +00008800000000002880004000105020000010000830000003000101000010001000000808000010004004080002800800000400000020802108002000000000 +0000880000000000288000400010502000001008083000000300010100001002100000080800001000400408800a800800000400000020802108002000000040 803 O=C(NC1=C(C)C=CC(CC)=C1)CN(CC)CC 00000000100000020000000000000000000200000210000800404000800000000000000000000010000000000000000000000000000001000108000000008000 -00000000140000024000000020200008000200000210200800404000808000000004000000000010000000000000010000000000080001000188000000008000 -80000000140000024000000020a00008200200000210200800404000818000000004000000000012000000000000010000000000080001000188100000088040 -80000000140000024000000020e00008200200800610200800404000c18000000004000000000012000000000000010000000000080001000188100000088040 +00000000140000024020000000200088000200000210200800404000800000000000000000008010000000000000010002010000080001000108000000008000 +00000040140000024020000000200088000200000210200800c0400080000000002000000008801002000020800001000201000008000100010800000008a040 +00000040140000024020000000200088000200000210200800c0400080000000002008400088801002000020c0000100220100000a000100010800000008a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c00000010000000000000000000000000 -00000000000000000000002000000000000000000000000000400000000000000400000000000000002000000800000c00000010000000000000000000000000 +00000000000000000000002000000000000000000000000000000000000000001400000000000000002000000000000800000010000000000000000000000000 +00000000000000000000002000000000000000000000000000800000000000001400000080000000002000000000000800000010000000000000000000000000 +00000000000000000000002000000000000000000000000000800000000000001400000080000000002000000000000800000010000000000000000000000000 806 [As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lC1CCCC1=O -00000000000000000000000000000000000000000002000000000000000000000080000000000000001000000000020000000000000800000000000000008080 -00000000000000000000000000000000000000000002000000000100000000000080000000000000009000000000020020000000000800000020000000008080 -00000000000000000000000000000000040000000002000000000100000000000080000000000000009000000000020020000000000800000020000000008080 -00000000000000000000000000000000040000000002000000000100000000000080000000000000009000000000020020000000000800000020000000008080 +00000000000000000000000000000000000000000000000000000000000010000080000000000000001000000000000000000000800800000000000000008000 +00000000000000000000000000000000000000400000000010000001000010000080000000000000001004000000000000000010800800000000000000008000 +00000000000000000000000000000000000000400000000010000001000010000080000000000000001004000000000000000010800800000000001000008000 +00000000000000000000000000000000000000400000000010000001000010000080000000000000001004000000000000000010800800000000001000008000 811 FC1(F)C(F)(F)C(F)=C1F 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000080000200020000010000000000000 -00000000000000000000000000000000000000000000000000800000000000000000000000000000000000000000000000080000200020010010000000000000 -00000000000000000000000000000000000080000000000000800000000000000000000000000000000000000000000000080000200020010010000000000000 -00000000000000000000000000000000000080000000000000800000000000000000000000000000000000000000000000080000200020010010000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000080000200020010010000000000800 +00000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000080000200020010010000000000800 +00000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000080000200020010010000000000800 812 N1C(CCCCC)=NCC1 -00000000000000000000000000000008000000000010000000400000004040000000010000000000000004000000000000000000000000000000000010000000 -00000000000000000400002000000008000000000010002000500000004060000000010000000000000024000200000010000000000000000000000014000000 -00000800000000000400002000000008000000000050002000500001004068000000010000000000008024000200000010000000000000000000000014000000 -0000080000000000040000a00000000800000004005000a000500001004068000000010000000000008024000200000010000000000000000000000014000000 +00000000000001000000000000000000000000000010000000400000004840000000010000000000000004000000000000000000000000000000000000000000 +00000000000001000080000400000010000000000010000000400000404860000000010000000010000004000200000000000000010000000000000004000000 +20080000000001000080000400000810000000080010000000400000404860000000010000000010000204000200000000000000010010000000000004000000 +20080000000001000080000400000810000000080010000000400000404860000000010000010010000204000200000000000000810010000000000004008000 813 O=C1NC(=O)NC21CCCCC2 -00000200000000000000000000000000000000000000000000000004000010000080000000000000201000000000000000000100000000000002000000000000 -00000200000000008000000000008450000000000000000000000004000010002080000000000000201000000000000000010100000000000002000000002000 -00000200400000408000000000008450000000000000000000000014000010002180000000000000201000000000000000010100000000000006000000042000 -00000200400000408000000000008450000000000000000000000014000010002180000000000000201000000000000000010100000000000006000000042000 +00000200000000000000000000000000000000000000000000000004000010000080000000000000201000000000000000000000008000000002000000000000 +00000200000000008000000000000010000001100000000000000004000010002082000000000000211000000000000000000000008000000002000000002000 +00000210400001008000002000000010000101100000000000000004000010002082004000000000211000000000000000000000008000000002000000002000 +00000210400001008000002000000010000101100000000000000004000010002082004000000000211000000000000000000000008000000002000000002000 814 ClC1C(F)(F)C(F)(F)C(F)(F)C=1Cl 00000080000000000000000000000008000000000000000000000000000000000000000000000000000000000000000000080000000020000000000000008000 @@ -4884,64 +4884,64 @@ ClC1C(F)(F)C(F)(F)C(F)(F)C=1Cl 00000080000000000000022000000008000000000000000000000040000000000000000000000000000000000080000000080000000020000000000000008000 815 ClC1C2C(CC(N)C)=CNC=2C=CC=1 -00002000040020000000000000000000000002000000000020400000000000000000000000000000006000080002000000000000800000000008000010008000 -10002000040020000000000000000820000002000000000021400010000000000000000004000000006000080046000000000006800000000008000010008000 -10012001040020000000000000100820000002000100000021400010040004000000080004000000006000080446000000000006800000000008000010008400 -10012001040020000000000000100820000002000100000021400010040004000040080004000000006000080446001000000006808000000008000010008400 +00002000040020000000000000000000000002000000000020400000000000000000000000000001006000008002000000000000800000000008000000008000 +10002000040020000000000000000820000003000000000220400000004000000000000004000021006000008002080000001004800000000008000000008000 +10002000240024020000000000100820000003000000000620400000004000000000000404000021006000008402080000001004800000000009000000008000 +10002000240024020000000000100820000003000000000620400000404000000020000404000021006000008402080000001004800000000009000000008000 816 O=C1NC(=O)N(CC=C)C21CCCCC2 -00000000080044000000000000000000000000000004000000080804000000000080000000000000201000000000000000000000000000000002000000000000 -00000000080044008800000000000014000000000104000000180804010000000080000000000000201000000002000000000000000000000002001000000000 -00000000480046408800800000002014000000000104000000180804010000000080000000001080201000080002000000000200000000000002001000000000 -00000000480046408800800000002014000000000104004000180804010000000080080000001080201000080002000000000200000000000002001000000000 +00000200000044000000000000000800000000000000000000000004000000000080000000000000201000000000000000000000000000000002000004000000 +00000200000044008000000000000810000100000080000000000004020004000180000004000000201000000000000000000000200000000002000004001000 +00000200400044008000000000000810020100000080000080000004020004000180000024010000201000200000000001000002204000000002000004001000 +00000200402044008000000000008810020100000080000080000004020004000180000024010000201000200000000001000002204000000002000004001000 817 O=C1NC(=O)N(C(=O)C)C21CCCCCC2 -00000000000000000000000000000004000002000004000000080004000000000080000000000010201000000000000000000000000000000402000000000000 -00000000000000008000000000000214000002000004000000180004010000000080000000000010201000001000002000000000000000000402000002000000 -40000000000200008400800000000a14000002000004000000180004010000000080000000000010201000001210002000000000000000000402000002000000 -40008000000200048400800000000a14000002000004000000180004010000000080000000000010201000001210002000000000000000008402000002000000 +00000200000000000000000000000804000002000000000000000004000000000080000000000010201000000000000000000000000000000402000000000000 +00000200002000008000000000000814000012000080000000000004000004000080000000000010201001001000000000000000000000000402000000001000 +00000200002000008000800000000814010012000080000000000014000004000080000010000010201001001200000001000000000000000402080080001000 +08000200002000008000800000000814010012000080000000000014000004000080000010000010201041001200000001000000000000000402080080001200 818 O(/N=C(/N)\N)CC1=CC=C(C)C=C1.O[N+]([O-])=O -00000000040000801000000400000000000000000200000000024000000000000000000000100002004000000000000000000000008000000008000000000002 -00000000040000801000010400000001000000000200000000024000800080000040000004100002004000000000000000000400008000100008002000000002 -00000000040000801080090400000001000000000200000008024000800080000040040004100002004800000000240000000400008000100008002000000002 -00000000040000801080290400000001000000000200000208064000800080000040040004100002004800000000240001000400008000100008002000000002 +00100000040000801000000400000000000000000200000000024000000000000000000000100002004000000000000000000000008000000008000000000000 +00100000240000801000010408000000000000000200000000024000800080000040000004100002004000000000000000040400008000000008000000000000 +00100000240000801000010408000000000000000200000008024000808080000040040006100002004000000000000000042420048000000008000000000000 +0010000024000080100001040800000000000000020000001802400080c080000044040006100002004000000000000000042420048000000008000800000000 819 [O-][N+](=O)C1=CC=C(/N=N/C2=CC=C(N)C=C2)C=C1 -00000000000004000000000000000000000080000000000000020008000000000000000000000002004000000002000000000000000000000088080000000000 -0000000000000400000200000002000000008000000000000002010800100000000008000000000200400000000a000400000000000040000088080011000000 -000200000800040000020000000200000000800000004000000201080010000000001a000000000200600000000a000400000000000040010088084011000000 -000200000800040000022000000200000000800000004000000201080010000000001a000000000200600000000a200400000000100040090088084011080000 +00000000000004000000000000000000000080000000000000020008080000000000000000000002004000000002000000000000000000000088000000000000 +0000000000000400000200000002000000008000000000002002000808101000000000000000000200400000000b000400000000000000000088080081000000 +0000000008000400000200000002000000008000000000002002000808101000000012400000000200600000000b000400000100000000010088080085000000 +0000800008000400000200000002000000008000000000002002000808101000000012400000000200640000000b200400000100000000090088080085000000 820 O=C(NNC1=CC=C(N=O)C=CC1=O)C1=CC=CC=C1 -80000000000000000000000001000200008000000000000000000000000800000000400000000010005000000002200000040000000000000008000000000000 -80800004000000000000004005080a00008000000000000001000000000800300010400000000010005000010002200400040000080000000108080000000000 -808000040000000000800a4005080a00008040000000000001000000002801300010411100002030045000010002200400040000080000040108080000000000 -80a000040010040000808a4005080a00008040000000010001000000002801300818411100002030045000011002200410040000080000040108080000000000 +00008000000000080000000000001200000000000000000000000000000000000000400000000010005000000002000000000000808080000008000000000000 +00009004008000080800004000081200200000000000000001000020008000000000400000000010005000000002000440000002808080000008080000140000 +800092040080000a0880004000081200200000000080000001000120008000000000400000002012005800400002000448800002808081000008080000140000 +8000d20400a0000a0880044000083200200000000080000001000120008400000000400800002012005800400082000448800002808081000008080000140000 821 O(/N=C(/N)\N)C(C1=CC=CC=C1)C -00000000040000000000000400000000000002000000000000000000000000000000000000100000004000000002000000400100020000000008000000000000 -00000000040000000040004400000000000002000008000001000000000000000000000000100080004000080002000000400500020002000008000001000000 -000000000400000100c0004400080000008002000008000001000000000000000000000000100080004000080002000000400500020002002008000001000004 -000000000400100900c000440008000000800200000800000100000000000000000000000010008000400008000200000040050002000200200800000100000c +00000004040000000000000400000000000002000000000000010000000000000800000000100000004000000002000000000000000000000008000000000000 +00000004050000000001004400000000000802100000040001010000000000000800000000100000004000000002000000000400000000000008000010000000 +00000004050000000081044400000000000802100000040001010000001000000800010000100010004000000002040000000400000000000008000011000000 +00000004050000080081044400000400000802100000040001010000001000000800010000100010004200000002040000000400000000000008000011000000 822 [Hg]CC(OC)CN1C(=O)CCC1=O.O.O=C1N(C)C(=O)N(C)C2N=CNC1=2 -00000000000400100000008002000000000000000002101000001000800001004020000000200008001000000a00000002000000000000000020000010000000 -00000000010400104040008042000000000000004202101000001000880009004020001000200008a01000020a00000002002000000000040020000010000400 -00000000012410104040008042004080000000804242101000001000880489004020001010200088a01000020a00000002002000480000050020000010000400 -00000000012410104040408042004080000000804242101000001000880489004020001010240088a01000220b00000002002000480000050020000010000400 +00000008000400100000000002008000000000000000100000001000800011004020000000200001001000008a00000002000080000000000000000000000000 +00000008000400100000000042008000200000000100180000021000800011004024000000200021081010008a00000002000082000000440000000000010600 +00200008000400100000000042009000200001000100180001021002812619004064000000200021081010008a00000082000082000000540000000000010600 +00200008000400100008020042009000200001000100180001021002812619004064000000200021081014008a000000820000a2000000540000000000010600 823 Br/C(/Cl)=C(/F)\F 00000000000000000000000000000000200000000000000000080000000000000000000000000000000000000040000000002000000000000000000080000000 -00000000000000000000000000000000280000000000000000080000000000000000000000000000000000000040000000002000000000000000000080000000 -00000000000000000000000000000000280000000000000000080000000000000000000000000000000000000040000000002000000000000000000080000000 -00000000000000000000000000000000280000000000000000080000000000000000000000000000000000000040000000002000000000000000000080000000 +00000000000000000000000000000040200000000000000000080000000000000000000000000000000000000040000000002000000000000000000080000000 +00000000000000000000000000000040200000000000000000080000000000000000000000000000000000000040000000002000000000000000000080000000 +00000000000000000000000000000040200000000000000000080000000000000000000000000000000000000040000000002000000000000000000080000000 824 O(OC(=O)CCCCCCCC)C(=O)CCCCCCCC -00000000000000000000000000008000200001000010000000000000000040000000010000000010000000000000000000000000000000000000000000000000 -00001000000000000000000001008000200001000010000000000000010060000000010000400010800000000200000000000000000000000000000000000000 -00001000000000000000000001028001200001000010000000800000010460000020010000420010800000002200000000000000000000800000000000000000 -00001000000010000000000001028001200001000010000000800000010460800820010000420010800000102200000000000000000100a00000000000000000 +00000000000000000000000000008800000000000010000000000008000040000000010000000010000000000000000000000000000000000000000000000000 +00010000000000000000040000008800000000008010000000000008000060000000010000100010800000000200000000000000000000000000000000000000 +00010000000008000000040000229800000000008010000000800008000060000000010000120011800000000200000000000000000000000000000004000000 +00010008000008000000040000229800400404008010000000c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a000000500000000000000000010000000000000000000000000001008000000000000000002000020004000010000 +0000000000000400000004400000000000a000000500000000000000000010000000000000000000000000001009000000000000000002000020004000010002 +0000000000000400000004400000000000a000000500000000000000000010000000000000000000000000001009000000000000000002000020004000010002 827 C12CC=C(C)C1=CC=CC=2 -00008000000000000000000000000040000000000202000000000000010000000000000000000000404000000002000000000000000000000000000000000000 -00008000000000000000000000000040008004000202000001000000010020000010000002000000404000000002000002000000000000000000000000000000 -00008014000000001000000000000040008005000202000001000000010020000010000082000000404000000002000002000000000000200000000000000402 -00008014000000001000000000000044008005000202000001000000010020000010000082000000404000000002000002000000000000200000000000000402 +00008000001000000000000000000040000000000200000000000000010000000000000000000000004040000002000000000000000000000000000000000000 +00008000001000080000000000000040028000000200000001000010010000002000000000000000004040000002000002000000000000000000000000800000 +00008004001000080000000000000040068400000200000041000010050000002000000000000000004040000002000002000000100000001000000000800000 +00008004001000080000000000000040068400000200000041000010050000002000000000000000024040000002000002000000100000001000000000800000 828 FC1=C(N)C(F)=C(F)C(F)=C1F 00000000000004008000000000000000000000000000000000000000000000000000000000000000000000000000000000000080200000000000000000000000 00000000000004008000000800000200000000000000000000000000000000400800000000000000000000000000000000000080200000000000000000000000 -00001000000006008000000800000200000000400000000000000000000000400800000000800000000000000000000000000080200000000000000000000800 -00001000000006008000000800000200000000400000000000000000000000400800000008800000000000000000000000000080200000000000000000000800 +00000000000006008000001800000200000000000000000000000000000000404800000000000000000000000000000000000081200000000000000000000800 +00200000000006008000001800000200000000000000000000000000000000404800000000000000000000000000000000000081200000000000000000000800 829 [N+]1(CCC2(CCC(C)CC2)CC1)(C)C -00000000000000020000000000000000100000000400000080008004000000000000000000000000000000000000020000000000000000000000001000000000 -00100000000000020000000000000000100000000400000080008004000000000000000000000000000000000000030000104000000200000000101008000000 -00100000000010020000000000000000100000000480000080009004010100000000000000000000000000000000030028104000000200000000101008000000 -00100000000010020000080000000000100000000480000080009004010100000000000000000000000000000000030028104000000202000000101008000000 +00000000000000020000000000000000100000000400000080008004000010000000000000000000000000000000000000000000000000000000001000000000 +00100000000600020000000000000000100000000400000080008004000010000000000000000000000000000000000000104000000208000000001000000000 +0010020000061002000000400000000010000002040000008000900400011000000000000000000000000000000000000010400000020a000000001000000000 +0010020000061002000000400000000010000002040000008100900404011000000000000000000000000000000000000010400000021a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lC(Cl)(Cl)C(C1=CC=C(Cl)C=C1)C1C(Cl)=CC=CC=1 -00000000000000000000000000000000000000000000000000400000000000000000000001000000004000000002000000002100001000000028000000008400 -00000000000000000000000000004020000000000000000101400000020000000020000001000000004000c00002000000002100421000000028000000008441 -00001000000000202000000000004020000000000000000101400000020000000020000001000000004200c000020000800021084210000000a8100000008641 -00201000000000202000000000004020000000000000000101600000020000000020000001000000004200c000020000800021084210004100a8100000008641 +00000000000000000000000000000000000000000000000000400000000000000800000001000000004000000002000000002000001000000028000000008400 +00000000000002000000000000004020040000000000000101400200020000000800100001000000004000400002000000002000421000000028000000008440 +000000000000022410000000000040200400000000040001014002000a0000000820100001000000004000400002000080003008521000000028000000008440 +000000000000022410800000000040200400000000040001814002000a0000000820100001000000004000400002000080003009521000000028040000008440 832 Br/C(=C(\C1=CC=CC=C1)/C1=CC=CC=C1)/C1=CC=C(Cl)C=C1 -00000000000000000000000001000200200000000000000000000100000000000000000000000000004000000002000000002000000000000008000000008000 -00800000004000000000004101000200200000000800000101000100000000000000000000000000004000410002000800002000400000040008000000008000 -00800000004100002080004101000220210000000800000111000100000000000000000100020000004000410002000800002000400000240009000000008000 -00800000004100002080004101000220210000000800000111100900000000000000000100020000004000410003000800002100400000240009000000008000 +00000000000000080000000000000200200000000000000000000100000000000000000000000000004000000002000000002000000000000008000000008000 +00000000000000080010004000000200200000000008000101000100008000000008008000000000004002400002200000002000400000000008000000048000 +00000000000010081090004010000280200040000098000101000100008000000008008000040000004002400002200000002000400000000008000000048002 +01000000001010081090004010000280200040000098000101000300008080000008048000040000004002400002200000002000400000000008000000048002 833 FC(F)(F)C1C(C(OCCOCCN(C)C)C2=CC=CC=C2)=CC=CC=1 -00000000000000000000020000001800000000000010000000000000000100200000000000000000004000000012000800000100000000000088000000000400 -00000002008200000000024801001800008002000018000001000000000100200000000000000080004020000012000900000b02020000000088000000800400 -00010002008200010080024801081c000080420000180240010000200001002090000000000000800040204004120009c0000b02024000000088000000800400 -00010002008200011080024801081c000080420000180240010800200041002090000020000400800050205004120009c0000b02024004000088000000800400 +00000000000000000000020000001800000000080090000000000000000000200800000000000000004004000012000800000000000000000008000000000400 +00000000010000000200024801001800002002080294040001000000000000220800000000000024004024080012000800000002020000000008000000000400 +2000000201000000028c024801001c00003002080294040001000000000100220800000000000024005024080412200888000002030000000018100001000400 +2000000201000000028c024801001c00003002088294040001000000020100220800000000002024005024080412200888080002030000000018520001000400 834 ClP(OCC)(OCC)=O 00000000000002000000000000000000000000000010000000000000000000000020000008000000000000000000000000000000000000010000000000200000 -00000000000002000000000000000000000000000010000080000000000000000020001008000000000000000000000000000004000000010000000000200000 -00000000000002000000000000000000000000000010000080000000000000000020001008002000000000000000000100000004000000010000000000200000 -00000000000002000000000000000000000000000010000080000000000000000020001008002000000000000000000100000004000000010000000000200000 +00000000000002000000000000000000000000000010000000000000000000000020041008000000000000000000000000000004000000010000000000200000 +00000000000002000002000000000000000000000010000000000000000000000020041008040000000000000000000000000004000000010000000000200000 +00000000000002000002000000000000000000000010000000000000000000000020041008040000000000000000000000000004000000010000000000200000 835 [Al+3].[Al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a+].[Na+].[Na+].[Na+] -00000000000800100000800000000000008000200000000000004000000000000220000008000000000000010000800000000004000004000020000000000000 -00000000000840100000800000000040028010200000000800404010000000000220000008000000000000010000800000000004240004200020000000000000 -00000000004840100000810000000040028010200000000800406010800000000220000008000000000000010000800000000004240004200220000000001000 -00000000004840100000810000000040028010200000000800406010800000000220000008000000000000010000800000000004240004200220000000001000 +00000000000800100000800000000000008000200000000000000008000000000220000008000000000000000000800000000004000004000020000000000010 +40000000000840100000800000000040008000a000000000024000080000000002a0000008000002000000000000800000000004200004000021000000000010 +40880000000840100000800000000040008000a200000000024040080000000002a0004008000002000000000000820000000004200004000021000000000010 +40880000000840100000800000000040008000a200000000024040080000000002a0004008000002000000000000820000000004200004000021000000000010 837 O=C(CCCCCCC)C -00000000000000000000000000000000000003000010000000000000000050000000010000000010000000000000000000000000000000000000000000000000 -00000000000000000000000000000000000003000010000000000020010070000000010000000010800000000200000000000000000000000000000000000000 -00000000000000000000000000020000000003000010000002000020010470000000010000020010800100000200000000000000000000000000000000000000 -00000000000000000008000000020000000203000010000002000060010470000000010000020010800100000200000000000000000000000000000000000000 +00000000000000000000000000000000000002000010000000000008000050000000010000000010000000000000000000000000000000000000000000000000 +00000000000010000000000000000000000002000010000000800008000070000000010000100010800000000200000000000000000000000000000000000000 +00000000000010000000000400220000000002000010000000800008000070000000010000120010800000000200000000000000000000000000000002000000 +00000000000010000100000500220000000002000010000000800008000070000000010000120010800000000200000000000000000000000000000802000000 838 ClC1CCCCC1=O -00000000000000000000000000000000000000000002000000000000000000000080000000000000001000000000020000000000000800000000000000008080 -00004000000000000000000000000000000000000002000000000000000000000080000000004000009000000000020020000000000800000020000000008080 -00004000000000000000000000000000000000000012000000000000000000000080000000004000009000000000020030000001000800000020000000008080 -00004000000000000000000000000000000000000012000000000000000000000080000000004000009000000000020030000001000800000020000000008080 +00000000000000000000000000000000000000000000000000000000000010000080000000000000001000000000000000000000800800000000000000008000 +00000000000000000000000004000000000000400000000000000001000010000080000000000000001004000000000000000010800800000000000000008000 +00000000000000000000000004000000000000400000000000000001000010000080000004000000001004000001000000000010800800000000001000008000 +00000000000000000000000004000000000000400000000000000001000010000080000004000000001004000001000000000010800800000000001000008000 839 O1C([N+]([O-])=O)=CC=C1[N+]([O-])=O -00000000000000000000000000000000000000000000000000020008000000002000000000000002004000000000000000000000000000100000000000000000 -00000000000000000000000000000000000000000000001000020008000000002000000000000002004000200000000000000000040000100020000000000000 -00000400000000000000000000001000000000000000001000020008000000002000000000000002004000200000000000000000040000100020000000000000 -00000400000000000000000000001000000000000000001000020008000000002000000000000002004000200000000000000000040000100020000000000000 +00000000000000000000000000000000000400000000000000020008000000002000000000000002004000000000000000000000000000000000000000000000 +00000000000000000000000000000000000400080000100000020008020000002000000000000002004000000000000000000000000100000000000000000000 +00000080000000000000000000000000000400080000100000020008020000002000000000000002004000000000000000400000000100000000000000000000 +00000080000000000000000000000000000400080000100000020008020000002000000000000002004000000000000000400000000100000000000000000000 840 OC(=O)C12CC3CC(C1)CC(C3)C2 -00000000000000000000000000000000000000000000002000000000000000000000000000000010000080000000000000000000800004020000000000080000 -00000000000000000000000000000000000000000020002001000000000000100000000004000010000080000000000000000000800004020000000000080008 -00000000000000000040000000000000000000000020002001000000000000102000000004000010000080000000000000000040800004020010000000080008 -00000000000000000040000000000000000000000020002001000000000000102000000004000010000080000000000000000040800004020010000000080008 +00400000000000000000000000000000000000000000002000000000000000000000000000000010000080000000000000000000800004020000000000000000 +00400000000000000000000000000000000000000000003000000000000000100000000004000010000080000000000000000000810004020000000100000000 +00400000000000000040000000000100200000000000003000000000000000120000000004000010000080000000000000000000810004020000000100000000 +00400000000000000040000000000100200000000000003000000000000000120000000004000010000080000000000000000000810004020000000100000000 841 ClC1=CC=C(CC2=CC=CC=C2)C=C1 00000000000000000000000000000100000000000000000000004000000000000000000000000000004000000002000000002000000000000008000000008000 -00000000040000000000004002000100200000000000000101004000800000000000000000000000004000400002000000002000400200000108000000008000 -00000000040000002080004002000100200000000000000101084000a40000000000000008000000004000400002000001002004408200000108000000008000 -00000000040000002080004022000100200000000000010101084000a40000000000000008000000004040400002000001002004408200000108000080008000 +00000000040000000000004002000100200000000000000101004000800000010000000000000000004000400002000000002000400000000108000000008000 +00000000040000001081045002000100200000000000000101004000a00200010000000000000000004000401002000001002000400000000108000000008000 +00000000040000001081045002000100200002000000000101004000a00200010000000000000000004000401002000001002000400180000108000000008000 842 ClCCN(C1=C(C)NC(=O)NC1=O)CCF -04000200000000000000008004000000000001000200000000000000000100000000080000000000001100000000000000000000008000000002200000000000 -0400020000000020000000a004100000000001000200000280000000000100000200088000000000001100000000000000400000008040000002204000000001 -0400021000000020800000a004100000000001002200000280000000000100002200088000000000101100024000020000400000008040000002204000000001 -1400021000000020800000a00410000000000100220000028000000001010000220008800000000010110002c008020000400000008040000002204000000001 +04000204000000000000000000000000000001080200010000000000000000000000080000000000001100000000000000000000008000000002200000000000 +04022204000000200000000002000000000001080a00010080000000000008000000090008000004001100000000000000000000008040000002200000000000 +04022304000020220000000002000000000001080a00810080100000008008000000090008000004001100000000008000000000008040000002200000000000 +04022304000020220000000002000000008001080a0081008010000000800800200009000800000400110000000000a000000000008040000002200400000000 843 O=C1N(C2CCCCC2)C(=O)NC(=O)C1C(C)C -00000000000000000000000000000000000002000000040000080001000008000080000000000000001000000000020000008100000000000002000000000400 -00008000000000000000000000030010090002000000040000080001000008000080000000004000081000000000020000008100040000082002000000000400 -00009000020000000000000040030010090002040000040000080001000008000080200010004008081000000000020800008300040000482002000000000400 -00009000020000000000000040030010090002040000040000080111000008000080200010004008081000000000060c00008300040002482002000000000400 +00000000000000000000000002000800000002000000000000000001080018000080000000000000001000000000000000008000000000000002000000000400 +00000000000000000020000006010812080202000000010000200001080018000180000000000000001000020000000000008000000000000002000000000400 +000210040000000000200000060108120a020200000001020020081108001a00018000000000000000100002000000000000800000000000000a004000000400 +000210040000010000200000060108120a030200000001020020081108001a08018000000000000000100042000000000000800008000000000a004000000400 844 FC(F)(F)C1=CC(N(C2=CC=CC=C2)C(=O)C)=CC=C1 -00000000000000000000000000000000008002000000000000080000000000200000000000000010004000002002000800000000000001800008000000000000 -00080000000000000000024000000008008002008000000001080004000000240000000004000010044400402002000800000000000001800008040000000000 -00080400000000000080025000050008008002008000000001080004000000240000000006000010044404402002010800000000000001800048041000000000 -00080400000000420080025000050008008002008000000001080004000000240000001006000010044404402002010800000000000001800048041400000000 +00000000000000000000000000000000008012000000000000000000000000200000000000000010004000002002000800000000000001800008000000000000 +00000200000000000800004000000000008012000000200001100004000000200000000004000010044400082002000800000000004001800008002000000000 +40000200000000000880004100000408048052000000200001100004000000201000000804000012044400082002010800000000004001800008002000000000 +40000200000000000880004100000c0804805200000020000110000400000020100100080400001204440008200201080000000000c001820008002000000000 845 [Cl-].OC(C([NH2+]C(CCC1=CC=CC=C1)C)C)C1=CC=C(O)C=C1 -00000000000000000000000000100008000002000000020000004400000000000000000000000000004000010102000002000100000024000408000000000000 -02000000000000000000004810100008200006020000020001044400000000000020000000000010014400010102020012000100020024000508000000000000 -42000000000000000080004810300008200006820000020001044400000000000020000000000010014400010182020813000100060224002508000001000400 -420000000000000000800048103c0008200006820400020001044400000040000060100000000010014400090182020893000100060224002508000001000400 +00000000000000000000000000100000000002000000020000004408000800000800000000000000004000000102000002000000000024000408000000000000 +00000000000000000000004800100000640002000000020001004408000a00000800100000000200004801000102020012000000000024000508020000100000 +00000080000000800081104800100000640002200000020001004408000a00000800100100000200034801000102220013000000000024000508020000904000 +00000080004000800081104800100000640002200000320001004408000a00000a00100100000200034805202102220013000000000024000508020200d04000 846 S(SC1=C([N+]([O-])=O)C=C(C(F)(F)F)C=C1)C1=C([N+]([O-])=O)C=C(C(F)(F)F)C=C1 -00000000000000000000000000000000000000000000000000020008000000200000000000000002000000002004000800000080000001020008000000000000 -0000000000000000000000002000800000800000000000000002000800000020000000000000001204040000200400080000008000000102000c000000000200 -000000000000000000000004200080000080000100010000000a000800200020000000000004001204040000200400080000008040000102000c000000000200 -000000000000000000000004200080020080000100010000000a0009002000200000000000040012040c0000200400080080008040000102010c000000000200 +00000000000000000000000000000000000000000000000000020008000000200000000000000002040000002000000800000080000001000008000000000000 +00000000000000800000000240000000000000000000000000020008000000200000000000000012040400002000000800000080000001000008001000000200 +10000000000000800000000640000000000000000000004000020008000020200000002000040012040400002000000800000080000001000008001000000300 +10000000004000804000000640000000000000000000004000020008000020200000022000040012040400802000000800000080000009000008001000000300 847 [Cl-].SC[C@H]([NH3+])C(OCC)=O -00000080000002000000000000100000000000000010000000000000000000004000020000000214000000000000000000000000000000000000000000100000 -00000080000002000000000000100000000000040010000000000000000000804000030000000214000000000000000000000000000000000000000000120080 -00000082000002000000000000100001000000040010000000000000000000804000030000000214000000000000000000000000000000000020000000120080 -00000082000002000000000000100001000000040010000000000000000000804000030000000214000000000000000000000000000000000020000000120080 +00000080008002000000000000100000000000000010000000000000000200000000000000000014000004000000000000000000000000000000000000100000 +00000080008102000000000000100000000000000010000000000000000200000000000000000014040804000000000000000000000000020000000000100800 +00000080008102000000000000100000000000000010000000000000000200200000000000000014040804000000000000004000400000020000000000100800 +00000080008102000000000000100000000000000010000000000000000200200000000000000014040804000000000000004000400000020000000000100800 848 ClCCNCCF 04000000000002000000000000000000000000000000200000000000000000000000000000000000000100000000000000000000008000000000200000000000 04000000000002000000000000000008000000000000200000000200000000000000000000000000000120400000010000000000008000000000200000000000 -04000000000002000000000000004008000000000000200000000200000000000000000000000000200120400000010000000000008000000000200000000080 -04000000000002000000000000004008000000000000200000000200000000000000000000000000200120400000010000000000008000000000200000000080 +04000000000002000000000000000008000000000000200000000200000000000000000000000000200124400000010000000000008000000000200000000080 +04000000000002000000000000000008000000000000200000000200000000000000000000000000200124400000010000000000008000000000200000000080 849 NC1=CC=C(C#N)C=C1 00000000000004000000000000000000000000020000000000000000000000000000010000000000004001000000000000000000000000000088000000000000 @@ -5096,38 +5096,38 @@ NC1=CC=C(C#N)C=C1 ClC1=C(C)C(Cl)=C(Cl)C(C)=C1Cl 00000000000000000000000010000000000000000200100000000000000000000000000000000000000000000000000000000000000000000000000000008000 02000000000000000000000010000000000000000200100010000000040000000000000000000000000000000000000000000000000000000000000000008000 -02000008000000000000000010000000000000000308100010000000040000000000000000000000000000000000000000000000000000000000000000008000 -02000008000000000000000010000000000000000308100010000000040000000000000000000000000000000000000000000000000000800000000000008000 +02000008000000000000000010000000000000000208100010000000040000000000000000000000000000080000000000000000000000000000000000008000 +02000008000000000000000010000000000000000208100010000000040000000000040000000000000000080000000000000000000000000000000000008000 851 ClC1C([N+]([O-])=O)=CC(Cl)=C(Cl)C=1Cl 00000000000000000000000000000000000000000000100000020008000000000000000000000002000000000000000400000020000001000000000000008000 -00008000000000000010080000000000000000000800100000020008000000000000100000000002000000000000000400000020000001000000000800008000 -00008000000000000010080000200000000000000800100000020008004000000000100000000202000000000000000400000020000001400008000800008000 -00008000000000000010080000200000000000000800100000020008004000000000100000000202000000000000000400000020000001400008002800008000 +00000000000000000010080000000000000000000800100000020008000000000000100000000002000000000000000400000020000001000400000800008000 +00000000040000000010080040000200000000040800100000020008000000000000100000000002020000000000000400000020000001000400000800008000 +00000040040000000010080040000200000000040800100000020008000000000000100000000002020000000000000400000020000001000400000800008000 852 O=C1N(C2=CC=CC=C2)N(C)C(C)=C1N=O -00020000004000000000000002000200000000000200001000001000000200000000400000000000005000000002000000000000000000020008000000000000 -00020200004000001000004002000201002000010200001001001000000a00000000400000000000005000000402000000000000000000032008000000000000 -000202000040000010a0004002040201002000010200001011001002084a00000000400000000000005000000402000000000004000000032008000000000000 -000202000040000010a0004002040201002000010200001011001012184a00000000400000000000005200000402000000000004000000032008000000000000 +00000000004000000000000002000280000000000200001000001000000000000000400000020000005000000002000000000000000000020008000000000000 +00080000004020000000004002000280020080000200001001001000000000000000400000020000025000000002000220000000000000022008000000000000 +00080000004020000080004402000290020080400200001041001000000000000020400000020002025000000002000220000000000002022008000000000000 +00080000004060000080004482000290020080400200001041001000000000000020400000020002025008000002000220000000000002022008000000000000 853 O=C1N(C2CCCCC2)C(=O)NC(=O)C1CC=C -00000000000044000000000000000000000000000000040000080000000008000080000000000000081000000000020000000100000000000002010000000400 -00008000000044000000000000020010000000140000040000080000000008000081000008004000081000020000020000000100040000002002010000000400 -0000900002004400000000004002001000000014000004000008000000000800018100000820400c081000020000020000000320040000c02002010000000400 -0000900002004400000021004002001002000014000004000008000000000800018100000860400c081000028000020000000320040000c02022010000000400 +00000040080044000000000002000800000000000000000000000000080018000080000000000000001000000000000000000000000000000002000000000400 +00002040080044000020000006000810000200100000010000004000080018000180000000000000001000020000000000000000000000040002000000000400 +0802204088004400002000000600081012020010000001400000401008001a080180000000000000001000020000000000000000000000042002004000000400 +0802204088004400003000000600081012020010000001400000401008101a080180000008000000001100020000000000000000000000042002004000000400 854 O(CC)C(=O)C1N=C(C(OCC)=O)N=C(C(OCC)=O)N=1 -00000080000002000000000000000000000000000010000000000000001000004000000000000010000000000000000000000000000001000000000000000000 -00000080000002000080000000000000000004000010000000000000001000804000000000000410000000000000000000000000000001000000000000000040 -00000080000002000080000000000000000004000014000008000000001000824000000000000410000000000000000000000000000001000000004000000040 -00000090000002004080000000000000000004000014000008000000001000824000010000000410000000000000000000000000000001000000004000000040 +00000000000002000000000000000000000000000010000000000000001000000000000000002010000004000000000000000000000000000000000000000000 +00020000000003000000000000000000000000000010000000000000011000000000000000002010000804000000000000000000000000000000001000000000 +0002000000000300000000000000000000000004001000000000000001100000000004000000a010000804000000000000000800000000000000001000000000 +0002000000000300000000000000800000001004401000000000000001100000000004000000a010000804000000000000000800000000000000001000000000 855 O1N=C(CC[NH+](CC)CC)C=C1C1=CC=CC=C1.OC(CC(O)=O)(CC(O)=O)C([O-])=O -0100a0000000000000000000c0004848000020000810000000100040000000000000000000000010004000000002000000000001010005000008000000000000 -0100a8080020000000000440c0004848020028200810000001100040000000008002000000000050004020000002100000000001010005020008000000000100 -0100a9080020000200c00440c0004848020038200810002001100040044000408002200000000070004021000002100000010081010005020008000000000100 -0100a9081020002200c00440c0004848120038200810002001100040045000408002200000000070804021000002100000010081010005020048000000000148 +0000a000400008000000000000004800000020000810000000100001000800000000000000000010004000000002000000000001010015000028000000000000 +0000a800400008000000004602404830000020200810000001102001000c00000020000000080010004000040002000100000001010015000028200000000000 +0000a800400208000080804602406834000020200810400001302001000c00000020800000080012204000040002000100000001210015000038200000000000 +0001a800420208000080804602406874000020200810400001302001000c00000020800000080412204000040002000900000001250017040038200000000000 856 ClC(Cl)(Cl)C(=O)C 00000000000000000000000000020000000002000000000000000000000000000000008000000010000000000000000000000000000000000020000000000000 @@ -5136,22 +5136,22 @@ ClC(Cl)(Cl)C(=O)C 00000000000000000000000000020000000002000000000000000000020000000000008000000010000000000000000000000000000000000020000000000000 857 ClC(Cl)C(=O)CCl -04000200000000000000000000000000000000000000000000000000000000000000000000200010000000000000000000000000000000000080000080000000 -04000200000000002000000000000000000000000000000000000004000000000000000000240010000000000000000000000000000000000080000080000000 -04000200000000002000000000000000000000000000000000000004000000000000000000240010000000000000000000000000000000000080000080000000 -04000200000000002000000000000000000000000000000000000004000000000000000000240010000000000000000000000000000000000080000080000000 +04000000000000000000000000000000000000000000000000000000000000000000000000200010000000000000000000000000000000020080000080000000 +04000000000000000000000000000000000080000000000000000000000000000400000000200010000000000000000000000000000000020080000080200000 +04000000000000000000000000000000000080000000000000000000000000000400000000200010000000000000000000000000000000020080000080200000 +04000000000000000000000000000000000080000000000000000000000000000400000000200010000000000000000000000000000000020080000080200000 858 O=NN(CCC)C -00000000000000000000020000000000000000000010000000000080000100000000410000000000000000000000000000000020000000000000000000000000 -00000000000000010000020000000800000000000010000800000080000100000000410000000000000000000000000000000020000000000400000000000000 -00000000000000010000020000000800000000000010000800000080000100000000411000000000000000000000000000000020000000000400000000000000 -00000000000000010000020000000800000000000010000800000080000100000000411000000000000000000000000000000020000000000400000000000000 +00000000000000000000020000000000000000080010000000000080000000000000410000000000000000000000000000000020000000000000000000000000 +000000000000000040000200000000000000000c0010000800000080000000000000410000000000000000000000000002000020000000000000000000000000 +000000000000000040000200000000000000000c0010000800020080000000000000410000000000000000000000000002000020000000000000000000000000 +000000000000000040000200000000000000000c0010000800020080000000000000410000000000000000000000000002000020000000000000000000000000 859 O=C(CCCCC)CCCCC -00000000000000000000000000000000000001000010000000000000000040000000010000000010000080000000000000000000000000000000000000000000 -00000000000000000000000000000000000001000010000000000000010060000000010000000090800080000200000000000000000000000000000000000000 -00000000000000008040000000000000000001000010000008000000010060000000010000000090800080000200000000000000000000000000000000000040 -000000002000000080c0000000000000000001000010000008000002010060000000010000000090800080000200000000000000000000000000000000000040 +00000000000000000000000000000000000000000010000000000008000040000000010000000010000080000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000010000000000008000060000000010000100210000180000200000000000000000000000000000000000000 +00000000000000000000000200000000000000000010000000000008000060000000010010100210000180400200000000000000000000000000000002000000 +00000000000000000000000200020000100000000010000000000008000060000000010010100210000180400200000000000000000000000000000402000000 860 OCC=CCCC 00000001000000000000000000000000000000000010000000000000000040000000010000000000000000000000000000000000000000008020000000000000 @@ -5160,112 +5160,112 @@ OCC=CCCC 00000201000000000000000000000000000000000010000000110000000060000000010004000000000000000000000000000000000004008020400000000000 861 ClC1CCC=CC1 -00000000000002000000000000000000000000000000000000000000000000000080000000000000000000000000020000100000000000000000000000008000 -02000000000002000000000000000000000200000000000800000000000000000080001000010000000000000000020000100800000000000000000000008000 -02000000000002000000100000000000000200000000000800000000000000000080003000010000000000000000020000100800000000000000000000008000 -02000000000002000000100000000000000200000000000800000000000000000080003000010000000000000000020000100800000000000000000000008000 +00000000001002000000000000000000000000000000000000000000000010000080000000000000000000000000000000100000000000000000000000008000 +02000200001002000000000000000000000000000000000000000000000810000080000000010000010000000000000000100000000000000000000000008010 +0200020000100200000000000000000000000000000000000000000000081000208000000001000001000000000000000010000000000000000000000000c010 +0200020000100200000000000000000000000000000000000000000000081000208000000001000001000000000000000010000000000000000000000000c010 862 C12CCC(CC1)C=C2 -00000000000000000000000000000000000008000000001000000000000000000000000000000000000000000000020000000000000000000000000000000000 -00000000000000000000000000000000000008000400001000000080000000000000000000000000000000000000020000000000000000000040000000000000 -00000000000000000000000000000000000008000400001000000080000000000000000000000000000000000000020000000000000004000040000000000000 -00000000000000000000000000000000000008000400001000000080000000000000000000000000000000000000020000000000000004000040000000000000 +00000000000000000000000000000000000008000000001000000000000010000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000008000400001000000000000010000000000000000000000000000000000000000000800000000400000000000000 +00000000000000000000000000000000000008000400001000000000000010000000000000000000000000000000002000000000800000000400000000000000 +00000000000000000000000000000000000008000400001000000000000010000000000000000000000000000000002000000000800000000400000000000000 863 N1C2=C(C=CC(N)=C2)N=C1 -00002000000004000000000000000000000000000000000000000000000000004000000000000004000000000000000002000000000001000088000010000000 -00012000040004000002080000400000000000000000000000100000040000004000000020000004000000000000000002002000000001000088000010000000 -00012000040004000002080000400000004000010000000000100000040001004000100020020004000000000000001002002000200001000088000010800000 -00012000040004000002080000400000004000010000000000100000040001004000100020020004000000000000001002002000200001000088000010800000 +00002000000004000000000000000000000000000000000000000000000000004000000000000004000000008000000002000000000001000088000000000000 +0001200000000420000208000000000000000000000000000010000004000000400000002000002400000000800000000200000000000100008c000000000000 +0001200000000420800208000002000000400000000000000010020014000000400000003802002400000000800000000200000020000100008c000000000000 +0001200000000420800208000002000000400000000000000010020014000000400000003802002400000000800000000200000020000101008c000000000000 864 S1(=O)(=O)NCC2C1=CC=CC=2 -0000000000000000000000000001000080004000000000000000000000000000000000000000000040400000000a010000000000000000000000000000000000 -0200040000000000200000000001000080004000000000000100000000002000000000000000000048400000000a010000000000000000000008100000000000 -02000c0000000000200040000011000880004100000000000300000000002000000000000000000048400000000a010010000000000000000008100020000000 -02000c0000000000200040000011000880004180000000000300000000002000000000000000000048400000000a010010000000000000000008100020000000 +00000000080000000000000000000000a0004000000000000000000000000000000000000000000000404000000a000000000000000000000000000000000000 +00000000080000002000000000000080a0004000000000000100200000000000200000100000000000404000000a000000000000000400000000000000004000 +00100100080000002000000000000080a4004000000000000190200000000000200000100000000000404000000a000000000000000400000000000020004010 +00100100080000002000000000000080a4004000000002000190200000000000200000100000000000404000000a000000000000000400000000000020004010 865 [Cl-].OC(C[NH2+]C)C1=CC(O)=CC=C1 -00000000000000000000000000100000100000000002000000000000000000000000000000000000004020000102040000000100000005000408000000000000 -1000000000000000000000000010000010000000000a000000000000008000000080800004000000004020000182040000000100040005000408000004000000 -1000000000000600400500000010000010000000000a000000000000008000000080800004000000004020800182040000000100040405000408000004000000 -1000000000000600400500000010000010000000000a000000000000008000000080804004000000004020800182040000000100040405000408000004000000 +00000000000000000000000000100000100000000002000000000000000000000800000000000000004000000102040010000000000005000408000000000000 +20000200010000000000000000100000100000000002000000100000000000000880000084000000004000000102440010000000000005000408000000000010 +20200200010040000000000000100000100000000002000000100000000001000880020084000000004000000102640010800001000005000408000000000010 +20200200010040000000000000100000100000000002000000100000000001000880020084000000004000000102640010800001000005000408000000000010 866 [Cl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c0000000000000120000000000000010000000080000000000000880020084000008004008000102440010800001000005020608000000400010 +202000000100c0000000000000120000000000000010000000080000000010000880020084000008004008000102440010800001000005020608000040400010 867 O1C(C=N/N=C(/N)\N)=CC=C1[N+]([O-])=O -02000008040000000000000000000000000000000000000000020008000000002000000000100002004000100000000001000000000000100000000000000000 -02000008840000000000000000000000010000000000000000020008000000002000000000100002004000301000000001000200240000100020000000000000 -02000008840000000000000000000000010000000000000000020108000000002000000000100202004000301010000001000221a40000100020000000000010 -0200000884000000000000000000000001000000000000000002010800000000220000000010020a004000301010000001000221a40000100020000000004010 +02000008040000000000000000000000000400000000000000020008000000002000000000100002004000100000000001000000000000000000000000000000 +02000008840000000000000000000000000400080000100000020008000000002000000000100002004000100000000001000200200100000020400000010000 +02000008840000000000000000000000000400080100100000020008040000002010000000100002404000100010000001000201200100000020400000010000 +02000008840010000000000000000000000400080100100000024008040000002010002000100002404000100010000001004201200100000020400000010000 868 ClC(Cl)(Cl)C1=NC(C(Cl)(Cl)Cl)=NC(C)=N1 00000000000000000000000001000000000000000200000000000000001000000000000000000102000000000000000000000000000000000020000000000000 -00000000000000000000020001000000000000000200000008000000001002000000000000000102000000000000000000000000000000080028000000008000 -00000001000000000000020001000010004008000200000008000000001002000000001000000102000000000000000000000000000000080028000000008008 -000000010000000000000200010000100040080002000000080000000010020000000010000001020000000000000000000000000000000a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a000000080200000000000020000000000000 -0000402080000002008000008080000000240010001000080900004020010900800400800001000000400000000a000000080200000000140020000000000000 -0000402080000003008010408080000000240010003000080900004020010d00800400800001000000400000000a000000080200000000140020000000000000 +0000202000000002000000000000000000000000001000080000000000010000000000000000000000400000000a000000000000000000000020000000000000 +0000202800000002008000000000008000000000001000080100100000010000000000000000000000c00000200a001000480000000000000020000000000100 +0004202800000002008000400000009000200100001000080100100000010000000000010000000080c00200200a0010004a0008001000000020000000000100 +0004202800000002008000400000009000200100001000080100100000210000200200010000000080c00200208a0010004a0008001000000020000010000100 870 [Cl-].S1C=C(CN(CC[NH+](C)C)C2N=CC=CC=2)C=C1 -01000000000000000000001004100000004000000000000000004040000100004000000000050000004000000002000000040000100000000088000000000000 -210800000000400001000012041000080040000000000000010040400001000040020000000d4000104000000002000012040000100000020088000000400008 -210800000000400041040012041000080040180000000000010040410001000040020040000d6800104000400002000012040000100000020088000000400088 -210800010000400041040012041000080048180020000000010040410001000040020040000d6810104000400002000012040020100000020088000000400088 +00000000000000000000000000100000004000080000010000004041000000004000000000050000004000000002000000040000100000000088000000000000 +08080000000000200100000000100000004000080000010001004041000000024002000000054000104000000002004002040000500000000288000000400108 +08080000000000204101000004100020004000080101010001004041000008024002000000054200104000000102004002040000500000000288000000400108 +08080000000004204101000104100120004000081101010001004041000008024002000000054200104000000142004002040000500000000288000000400108 871 OC(=O)C(NC(C)=CC(OCC)=O)C1=CC=CC=C1 -00000000000002000000000000000002000082000010000000000000000000006000000000000010004000000002200000108100000004000008000000000000 -00000008000002000000004040000002800082000018000001000000000100806040000000800090004000008002200000108100000004000008000000000080 -000000080000020000800040400800028000a20000180000010080000021008060c0000010800091004000008002200000108100200004000008004000000080 -000002080000020000800040400944028000a20000180000010080000021008060c0000010800091004000008002200001108100200004004008004000000080 +00000000000002000000000000000002000082000010000000000000000000002800000000000010004004000002200000018000000004000008000000000000 +0000000001000200000000404000000a008082000010040001000000000000012800000000000010004804010002200000018000100004010008000000000080 +0000000001000200008000404800000a08808200001004000102000000000001a8000000000000100048040102022000000180021000040b0008000001000080 +0000000001000200408010404800000a08808200001004000102000000000001a8000004000000100048040102032000000180021000040f0008000001000080 872 O[C@@]1(C2(C)C(C3C(C=C2)=C2C(=CC(=O)CC2)CC3)CC1)C -00000000000000000000000000000020800008000002000000000004000120000000010020100000401000000000020000001000000101000008000000000000 -000000000000400000000000000000a0904008000002000000420104240120004081030024100000401002000000020000001000008101000008000008000000 -000000100400404200000000000000a090400800002200100042010424212000408103002414000041100220000002000000100012a10100000800800a100080 -000000100400404208000000800000a190400800002200100042010424212050408103002415000041100320000002000002102016a10100000800800a100080 +00000000000000000000000000000020800000000000000000001004000130001000000000000010001040004000000000000000000101000008000000000800 +00000000001000008000040000000020800000000000040008081004000138001000108002000014001040204004020000000000080101000008000040000808 +00080200001002008000040000000020804000000000040008081004000138001100108002430014021050204004022000090000080101020008800040000888 +00080200001002008000040080000420804000100000040008081004000138001140108002430014021050204004022000090000080101020008820440001988 873 S([O-])([O-])(=O)=O.O=C1N=C(N)[NH+](C)C1.OC1=CC2C(CC[NH3+])=CNC=2C=C1 -80202000000004000000000008008008000000408000000000000000001200000020000000000000001010080100000000000000800401000408000010000080 -c0202000000004000000020088008008000000408080010001010000001200800030000000000000001010080102000012000000840601000418000010008080 -c020200000200400000002008800800800000040808001000101000000120080003000a001000000001012480112200012000000840601200418000010008084 -c020200000200480000102008800800800000040808001000101000000120080003000a001000000001012480132200012000000840601200418000010008084 +80282000000004000000000000008000000000408000000000000000001a00000020000000000001001010008100000000000000804001000408000000000080 +80282000010004000000000080008000080001408000000000010000005a00800824000000000001001010008140c00010000000c06001000408020000000080 +84282000010005000000000080008000080021408000000000010000005a00800824011000000001003010008140c00090000040c0e00100040a020000000480 +84282000010005000000000080008000080021408000000000010000005a00800824011000000001003010108940c00090400240c0e00100040a020000000480 874 [Cl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c40410080008810108000100008005001001000028108140488001 +00000200400002000000000000100100000000000010000002004000010000000000000000002400000000000400000000000000000001000008000000000000 +000002054400022008200000001081400000000000100000020040000108000000000000000026000000000c0400000000000800000021001008100000000000 +00800205441002a008200010019081400002000000300801020040000108000020800000000026000000000c0400402010000800000021001008100000008100 +00810205445002a008a00010019081400002000001300a010200c0000118000020800000000426100008000c0400403010000800000121001008100000028140 875 OC(=O)C(N)CCC1=C(CCCC(N)C(O)=O)[N+](CCCCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1 -00000000040000000000000000000008000000000000101000004002000040000000000008000010000000010000200000000000002005000000000000000000 -06000000040000000004000004000028000000000000101000004002000240000000000028000011100000010100200040000000006805000000000800000000 -0680000004020000000400000482002800000040000810100002400200025000400510002a000011100000010100300048200000006815000001000800000000 -4681000004020002000400000482002800000040400810100003440200025000400510202a000011300000010900320048200000106815000001000800801000 +00000000040000000000000000000000000002000000001000004008000940000000000000000010000000000000200000000000002005004000040000000000 +00000000840000042004000000000000000002000000001000004008000b4000000040000090001a020800000020200000000040002005404000040001000020 +00000000840000042004000400000000040002000000201080004008000f4000048440000492001a020900010820200008400040002005404010240001008020 +001000008c0000042004000400000000040002080000241080604008000f4000048640000c92001a020904012820210008400040062005424010640041008020 876 [SiH](OCC)(OCC)OCC -00000000020002000000000000000000000000000010000000000000000000000000000000000000800000000000000000000000000000000000000000000000 -00000004820002000000000000000000000000000010000000000000000000000000000000000000810000000000000000000000000000000000000000000000 -00000004820002000000000010000000000000000010000000000000000000000000000000000000810000002000000000000000000000000000000000000000 -00000004820002000000000010000000000000000010000000000000000000000000000000000000810000002000000000000000000000000000000000000000 +00000000000002000000000000000000000000000010000000000000000000000000000000000000800000000000000000000000000000000000008000000000 +00000000000002000000000000000000000000000010000000000000000001000000000000000000800040000000000000000000000000000000008100000000 +00000000040002000000000000000000000000000010000000000040000001000000000000000000800040000000000000000000000000000000008100000000 +00000000040002000000000000000000000000000010000000000040000001000000000000000000800040000000000000000000000000000000008100000000 877 C(CCCCCCCC)(CC)C -00000000000000000000000000000002000002000010000000000001000040000000010000000000000000010000000000000000000000000000000000000000 -02000000000000000000000000001002000002000010000000000001000060000000010000000000800000010200000000000000000000000000000000000001 -02000010000000000000000000001002000012000010000000800001000460000000010000020000802000010200000000000000000000040000000000000001 -02000010000000000000000000001006001012000050000000800001000460800000010000020000802000010200000000000008000000040000000000000001 +00000000000000000000000000000002000002000010000000000009000040000000010000000000000000000000000000000000000000000000000000000000 +00000000000000000080000000000002000002000010000000000009000060000000010000100000800000000200000000000000000000000001000000000000 +00040000000000000080000000200002000002000010000000800029000060000000010000120200800000000200000000000000000000000001000000000000 +00040000000080000080000000200002000002000010000000c00029000060000000018000120200800000000201000000000000000040000001000000000000 878 O1C(CCCC)CCC1 -00000020000000000000000000000000002000000010000000000000000040000080010000000000080000000000020000000000000000000000000000010000 -00000020000000020020000000002000002000000010200000000000000060000080010000000040080200000000020000000000400000000000000000010000 -00000020000000024020000000002000002000000010201800000000000060000080010000000040080200000000020000000000400001000000000000010000 -00000020000000024020000000002000002000000010201800000000000060000080010000000040080200000000020000000000400001000000000000010400 +00000020000000000000000000000000002000000010000000000000001050000080010000000000000000000008000000000000000000000000000000000000 +00000020000000001000000000000000002000000010000000000004001070000080010100000000408000000008000009000000000000000000000000000000 +00000120000000001000000080000000002000000010000000000004001070000080410100000000408000000008000009000000000000000400010000000000 +00000120000000001000000080000000002000000010000000000004001070800080410100000000408000000008000009000000000000000400010000000000 879 C(CC1=CC=CC=C1)(C)(C)C 00400000000000000000000000008000000000000000000000004000000000000000000000000000004000000002000000000000000001000008000000000000 @@ -5274,46 +5274,46 @@ C(CC1=CC=CC=C1)(C)(C)C 00400000200000000080004000008000200000000000200011004000000000000000000000000000004000000002080001800000000001000108001000000000 880 OC(=O)CCC(N)C1=CC=CC=C1 -00002000040000000000000000000000000001000000000010000000000000000000000000000010004000010002000000000100000004000008000000000000 -00002000040000000000004000000000000001000048000011000000000010000000000000000090004000010002000000000100000004000048020000000100 -00002000040000000080004000080000100001000448000011000800000010000000000000000090004080010002000000000100000004000048020000000100 -00002200040000000080004000080000100001000448000011000800000210000000000000000090004080010002000000000100000004000048020004000100 +00002000040000000000000000000000000000000000000000000008000000000800000000000010004000000002000000000000000004000008000004000000 +00002000050000000000004000000000000000000000040081000008008000000800000000000010084000000002000000000080000004000008000004000000 +00002000050000000080004000000000000400000200040081000008028000004800000000000090084000000002000000000080000004000008000005000000 +00002000050000000080004000000000000400000200040081000008028000004800000000000090094000000002000000000080000004000008000105000000 881 ClCCC1OC2=C(C=C(Cl)C=C2)C(=O)N1 -04000000000000000000008008000000000004000000000000000000000000000000000000000000081001000000000000002000004001000028200000008000 -04000000000000000000018008000000400004000080000000000000000000000000000400000000081001400010000000002008004001000628200008008000 -0400000008000101000001810800800060000400008000040000000000000200000000050400000008100140001000000000a008004001000628200008008000 -0400000008000101000001810800800068000400008000040020000000000200000000050404000008102140001000000000a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c01040005204000002280200000000080000200008000000000300 +00000000400000000000000000000000000000000000000000000000011000002000000000000000005040000202000000100000000000000008000000000000 +00000000400000000008004000000008008000200000000803000000011000002020010000000000005040000202000000100000000000000008200000000020 +0000000540000008008800400000000800840020000000080320200005100100202001000010000000504000020200000010000000000200000a200200000020 +000000054000000800880040000000080084002200000008032020000510010022200100001000000050c080020200000010200000000200000a200200000020 883 O1CC(C[N+](C)(C)C)(CO)COC1(C1=CC=CC=C1)C -00000000000020000000000000001000800000000000000000000000000000000000000000000040004003000022080000000000000000000028000000001008 -00000003000020000000004000001000c00000000000000081000000000480800000000000000040004003200022080000000000000000000068010000001008 -00000003000020000080104000011000c10000000000200181000000000480800000800000000040004003200022080000000020000000004068010000001008 -00000003000020000080104000011000c10000000000200181000000008480800000800000000040004003200022080000800030000000004068030000801008 +00000000000020000200000000001000800000000000000000000000000000000000000000000040004003000022000000000000000000000028000000001008 +00000103000020000201004000001000800000000000000001000020000080800000000000000040014003200022000000000000000000000068000000001008 +00000103000030000a81004000001000800000000000000101000020000080800000001000100040014003200022000000100020000000000068000000001008 +00000103400030000a81004000001000800000000000008101040020040080800000001000100040014003200022000800100020000000000068000000001008 884 S(OC1C=C2C(=CC(OC2=CC=1OS([O-])(=O)=O)=O)C)([O-])(=O)=O.[Na+].[Na+] -80800000000800000000000080008040000000000200000000000000010008002000000000000400001000000000000000000000000001000000000000000100 -80800000000800000420000180008240010000000200000000020000010008002000000400100400001000000002000000200000000001000000100000000100 -80900000000800000420000180008240010100000200000000020000210008012200000400100400001000000202000220200000000001000008100000000300 -80900000000808001421000380008240010100000208000000020000210008012200000400100400001000000202000220200000044801000008100000000300 +80800000000800000000000000008040000000000200000000000000010008002000000000000400001000000000000000000000000001000020000000000100 +90800000000800000420000000008240000000000200000000020000010108002200000400000404001000000000000000200000000001000020000100000100 +90900000000800000420000000208240000100000200000100020002010108002200400400000404001000000000000000300001000001000020200101000110 +90900000000800000420000400208240000100000200000100020002031108002200400400000404101000004000000000300001020201000020200101800110 885 O=C1N(C2CCCCC2)C(=O)N(C2=CC=CC=C2)C(=O)C1CCCC -00000000000000000000000000000000000000000010040000000000000248000080010000200000085000000002020000000000000000000408010000000400 -0000888080100002000000400000001000200001001004000100000000026a000080010008204000085000000002020000004000040000000408010000000400 -000098808010000220a000404000001000200005001004010100080020026a000080010808204009085000000002020008004400040000000408010000000480 -000098888010000620a000704000001000200005003004010100080020026a00008041080820c009085000000002820088004400040000000408010000000480 +00000040000000000000000002000080000000000010000000000000001058000080010000200000005000000002000000000000000000000408000000000400 +000000c0004040000000004006000090000200800010000001004004041078000080010000200001005000020002000208000004000000000408000000000400 +000000c000404000008000400680009002022088001100008100490404107a000080010000220003045000020002000208000004000000000408004000000400 +001000c000414001008000400680009083022088001100008180c90404107a000080010000224003045000020002000208000004000000000408014000000400 886 ClC1=CC2C(=NCC(=O)N(CCN3CCOCC3)C=2C=C1)C1=CC=CC=C1 -00000000000000000000000008010040002000880000000000801000000000000400000000000008005004000002000040002000000001000028000000008000 -00000000042000010000126008010040402000880000001001c01000000000400400002400040048005006c40002000040002000000801000028000000008000 -0001000004208001048212e108010060c02000880000001001c01000400000400404006402040048105006c40142000040002000000a01000028000000408000 -0001000004208001048712e308010060c12000880000001001e0100040000060040400640204104c105006c40142000040002200010a01000028000000408000 +00080008400000000000000010000000002000880008100000000000000000000000000000000001005004000002000040002000000001100008000000008000 +0008000a408080200000204011010100002002880008100001401000100000010020000400000001205404400002000040002000000001100008208000008000 +800a000a408080200080204011410100002802880408100001611000100000050020000500020801205404400002000040002000000021792008208020008000 +800a800a408080200081204011410550002802880408100001611000100000050020000502020801205404400402000240002000000021792008208020208000 887 [Pb](Cl)(CC)(CC)CC 10000000000000000000000000000000000000000010800000000000000000004000000000000000000000000000000000000000000000000000000000000000 @@ -5322,16 +5322,16 @@ ClC1=CC2C(=NCC(=O)N(CCN3CCOCC3)C=2C=C1)C1=CC=CC=C1 10000000000000000000000000000000000000000010800000000000000000004000000000000000000000000002000200000000000000000000000000000000 888 S(P(=S)(OC)OC)CC(OCC)=O -00000000000402000000000000008000000000100010000000000000000000044000000000000010000000000100000000000100001000000000000000000000 -00000000000402000000000000008040000080100010000000002000000000844000100000000010100000000100000000000100001000000000400000000000 -00000000000402000000020000208040000080100010000000002000000000844000100000000010100000000100000000080101001000000000400000000000 -00000000000402000000020000208040000080100010020000002000000000844000100000000010100000000100000000080141001000000000400000800000 +00000000000402000040000000008000000000000010000000000000000000040000000000000010000004000100000000000100001000000000000000000000 +00008000000402000040000002008040000000000010000000000000000000042000000000000010100805000100000000000100001000000000000000000000 +00008000000482000040000002008040000000000010000000200000000000042000000000000010100805000100000000000100001800000000000001000002 +00008000000482000040000002008040000002001010000000200000000000042000000000000010100805000100000800000100001800000000000001000002 889 OC[C@@H](NCCN[C@@H](CC)CO)CC -00000000000000000000000000000022000008000010200000000000000000000000000000000000000000000000000000000004000000000020000000000000 -00000000040000000000000000000022400008000010200000000000000000010000000000000000000000000000400000000004000000000820000000000000 -00400000040000000000000000000422400008000010210000000000000000010000000000000000000000000000400000000004000000000820000000000000 -00400000040000000000000000000422400008000010210000000000000000010000040000000000000000000000400000000004200000000820000000000000 +00008000000000000000000000000022000000000010200000000000000000000000000000000000000000000000000000000004000000000020000000000000 +00008000000000000800000000000022000000000010200000000000000000004000000000000800000000000000400000000004000000000020000000000400 +00008000000000000800080000000022000000000010200000000000000000004000000000001800000000000000600000000004000000000020000000000400 +00008000040000000800080008000022000000000010200000000000000000004000000000001800000000000000600000000004000000000020000000000400 890 C(CCC(C)(C)C)(C)(C)C 00400000000000000000000000008000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000000000000 @@ -5346,52 +5346,52 @@ C(CCC(C)(C)C)(C)(C)C 00000000020000000000000000000000800000000200000000002002000040004020002846001000004000000002000000000000000040000008000000000000 892 O1C2C(=CC=CC=2)C(=O)C=C1O -8000000000000000000000008000000000000000000000000000000001000000a000000000000000005000000002000000000000000001000400000000000000 -8000400000000000000000008002000000800800000000000104000001000010a000000000000000005000000002000000000020080001000400000000000000 -8000400400000000000000008022000000800800000000000104000001000010a000010000000000005000002003002000000020080001000400000400000008 -8000400400000000000000008022000000800800000000000104000001000010a000010000000000005000002003102000000020080001000400000400000008 +0000000000000000000000000000000000000000000000000000000001000000a000000000000000005000000002000000000000008001000420000000000000 +0080000000000002000000000004000000800000000000000100000009000010a000000000000000005000000002201000000000008001000420000000000000 +0880000400000003000000000204001000800000000000000100018009000010a000000000400204005000000002201000000000008001000420000000000000 +0880000400000003000000000204001000800000000000000100018009000010a000000000400204005000000002201000000000008001000c20000000000000 893 [Cl-].N1C2=C(CCCC2)C2=C1C=CC([NH3+])=C2 -0000200000000000000000000810000000000000000200000000000080000000008000000010040000040000000000000000000000000100000a000000000000 -00006100040000000000800088100000020000000802000000000000804000000080000000101400000c0000000000000000000000000100400a000100000000 -00006100040001000000800088110400020000000802000000000000804000000080000000101500000c0010080000400008801800400100400a000100000002 -000061000400010000018000881104000a0000000802000000000000844000000080000020101500000c0010080000400008801800400100400a000100080002 +0008200000000000000000000010000000000000000000000000000080001000008000000000041000040000000000000000000000000100000a000000000000 +000c200000020800000000008410000002000010000000000000000080001000408000000000141000040000000000000000000000010140000a000100000000 +008c200000020800100002008410050002000010000000000000000080001000408000002000141002040040000080000000000000010140840a000100000000 +028c200000030800100002008410050002000010000000000000000080001000408000002000141002040140000080000000000000010140840a000100001800 894 [Cl-].[N+]1(=C2C(C(N)=CC(N)=C2)=NC2C1=CC=CC=2)C -00400000000004000000000001100000000000c00000000000000000001000000000000000000000004000000002000000010000000001240080000000000000 -00400000000004000000080001120000800000c40010000001000040001004000000000000008000084000000002000000010000000001240080000000000008 -00400000000044000800080001120001808000cc0010010001000041001004000001000000208000084000000002008000210000000001240080000000000248 -00400000000044000800080001120001808000cc8010010001008041001004000001000000228400084000100002008000210000020001241080000000000248 +00010000000004000000000000100000000000c00000000000000000001000000000000000000000004000000202000000010000000001240080000000000000 +00010000000004000400080000100000000000c0000000000100000000100400000001010000800100400000020a000020010000000001640080100000000008 +00010000000044000400280200100100000000c0000008000102000000108400000001010010800102400000020a410020212000000001640180100000000008 +000100000000c6000400280210100104000000c0000048000102200000108400000001010010800102400000020a410420212200000001640180100000000008 895 [Cl-].O1N=C(C2=CC=CC=C2)C=C1CC[NH+]1CCCC1 -00000002000000200000000000100848000000000000008000000040000000000080000000000000004000000002000000000000000001000008000000088000 -000010020020802004000040001008480000000000440480010000c2000000000880000000002040004000000002000000000000040001000008000000088000 -0000100200208020048000400012084c0000080000440480010000c2101400400880000000002040004008010002000000010000040001008008000202088000 -0000100200208020048000400012084c0000080110440480210000c2101400400980004000002050004008010002000000010000040001128008000202088000 +00000000400008000000000000100800000000000000008000000000000902000080000000000000004000000002000000000000000001000008000020008000 +0000000040000800000000c0001008000000000000400080010400000009020000b0000008400000004000000002000200000000002201000009200020008020 +0000000040000800008000c0801008000200000000480080012400000019020000b0000008400000004001000002000200080000002201000019640020808020 +0004000040000800008000c0981208000280000000480080012400000019020000b0000008400000044001041002000200080000002281000019640020808020 896 [Cl-].[Cl-].[NH2+](CCC[NH+](C)C)C1=C2C(C=CC=C2)=NC2C1=CC=CC=2 -01400000000000200000000008100000004000000000000000000000011048000000000000000000004000000002000000000000000000000088000000420000 -0140000000000021000000000810002000c000000000000001400000031048000000000002090000004004000002020008000000010000248088000000420000 -0140000400000821000000000810002000c000080000000001400000031048010802000002c91000004106000002024008500000010000248088840000420400 -0140000408004821000000010810002000c000080000000001400000031048010802000202c910002041060000020240385000000100022480888c0000420400 +00080000000000000000008000100000004002000000000000000001011048000000000000000000004000000202000000000000000000000088000020000000 +0828000008000000000800808010000000c002400000000001000001011048000000810420000000004000100282000000000000000000000088020020000000 +0829000408100020000800808010000000c412400000000001020001051048000020810520100000004000108282000000000800001000000088020020045040 +0829000608100820000800808810000020c412400000000001020001051048000020810520100000004000108282000000000800001008000088021020045040 897 O1CCNCC1.OC(=O)CCCCCCCC=CCCCCCCCC -00002001000000000004000000000000002001000010000000400000000040000000010000000010000000000000000040000000000004000000000000000000 -00003001000000000004000000000000002001002010000000500000010060040000010000000011c00000000210000040000000000004000000020000000000 -00003001000000000004000400020000003001042010000000d00000010460040000010000020011c80000000210000040000100000004000000020000010000 -00003001000001000004000440030000403001042010024000d00000010461840000010000020011c80000000210040040000100000004000000020000010000 +00002001000000000004000000000000002000000010000000400008000040000000010000000010000000000000000040000000000004000000000000000000 +00003001000000000004000000000000002000002010000080500008000060040000010000100011c00000000200000040000000000004000000000000000100 +00003001000000000004000400220040002000042010000080d00008000060040000010000120011c00000000200000040000100000004000000000400010100 +00003001000011000004000440230040002000046010000080d00008000061040000012000120011c00000000200040040000100000004000000000400010100 898 O1[C@]23[C@@](CCC4C2CC[C@@]2(O)[C@@]4(CC[C@H](O)C2)C)(C)[C@@H](C2C=CC(=O)OC=2)[C@@H](OC(=O)C)[C@@H]13 -00000200008000002000000000000001c0000a000002000000000004000008000000008000008010a41000000008020000000080004100020408000000000000 -40000240028020082200002002000001c0000a00000200800020204400000c080000008000008010a4100090140802000000008100c140020408000020000800 -4020024002a020182200002013000001c0000a00000200800020204500480c090008418000008218a4100390544802000000208100c140020408000028040800 -4020464002a020182200022013000001c0000a00000200a00020204500480c0d0008438000008238a4b003d0554802000200208100c140020408000028040800 +00000000008000002000000000000001c00002000800000000000004004018000000000000008010201000204008000000000080000100020408002000400000 +00000040008100002000440000000201f0000240090000100000204400401840020800000000821020100020500900000002008080010002040c802400400080 +00000340108100002000440000000203f2000240090040100000604400483840020800800000831820500020500900001002008280010022040c8024205000c4 +02000340108100003000440000200203f2000240092042100000604400c8b844020880900000831820500420500900001002008280010022040c8024205000c4 899 O=C(N(C)C)CCCCCC -00000000000000000000020000000000000001000010000000000000000040000000010000000010001000000000000010000000000000000000000000000000 -00000000000000840000020000000000000001000010000000000000010060000000010000002010801000000200000010000000000000000000000000000000 -00000000000000840000220000000800000001000010000000000000010060000000010080022210801000000200000010000000000000000000000000000000 -00000000000000840000220000010800000001000010000000000000090060000000010080022210801000000200000010000100000000000000000000000000 +00000000000000000000020000000000000000000010000000000008000040000000010000000010000200000000000010000000000000000000000000000000 +00000000000000010000020000000000000000000010000000000008000060000000010000100014800200000200000010004000000000000000000000000000 +00000000000000010000060000000000000000000010000000000008000060000001010004120014800200000200000010004000000000000000000000000010 +00000000000000010000061000000000000000400010000000000008000060000001010004120014800200000200000010004000000000000080000000000010 900 [Sn](Cl)(Cl)(Cl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a00000000002000010000000800008000060000000010000120200800000000280000000000000000004000000000000002000 +00000001008000000000000000a00000000002000010000000c00008000061000000010000120200800000000280000000000400000044000000000000002000 902 O1C(C)CCOC1 -00000000000000000000000000000000002000000400000000000000000000000000000000000000000000000000020040000000004000000000000000010000 -00008000080000000000000008000000002000000400000000000000000000000000001000000000000000000000020040040000004000000000000000810000 -00008000080000000000000008000000002000000400000000000000000000000000001000000000000000000000020040040000004000000000400000810000 -00008000080000000000000008000000002000000400000000000000000000000000001000000000000000000000020040040000004000000000400000810000 +00000000000000000000000000000000002000000400000000000000000010000000000000000000000000000008000040000000004000000000000000010000 +00000000000004000000040000000000002000000400000000000400000010002000000000000000040000000008000040000000004000000000000000810000 +00000000000004000000040000000000002000000400000000000400000010002000000000400000040000000008000040000000004000000000000000810000 +00000000000004000000040000000000002000000400000000000400000010002000000000400000040000000008000040000000004000000000000000810000 903 [O-][N+](=O)C1CCCCC1 -00000000000000000000000000000000000000000000000000020000000000000080000000000002000000000000020000000010080000000000000000000000 -00000000000000000000000000000010000000000000000000220000000000000080000000004002000000000000020000000010080000004000000000000010 -0000000000000000000000000000001000008000000000000022000000000000008000000000400a000000000000020000000010080000004000000000000810 -0000000000000000000000000000001000008000000000000022000000000000008000000000400a000000000000020000000010080000004000000000000810 +00000000000000000000000000000000008000000000000000020000000010000080000000000002000000000000000000000000080000000000000000000000 +00000000000000000000000004000010008000000000000000020002020010000080000000000002000040000000000000000000080000000000000000000000 +00000000000000000000000004000010008000000000000000028002020010000080000080000002000040000000000000000000080000000000004000000000 +00000000000000000000000004000010008000000000000000028002020010000080000080000002000040000000000000000000080000000000004000000000 904 [O-][N+]1=CC=C([N+]([O-])=O)C=C1 -0000000000000000000000000000080000000000000000000002000a0000000000000000000000020048000000000000000000000000000000080c0000000000 -0000000000000000000000000000080000200000000000000002010a0000000000000000000000020048800000000000000000000020400800080c0008000000 -0000000000000000000000000000080000200000000000000003010a0040000000000000000000420048800000000000000000000020400800080c0008020000 -0000000000000000000000000000080000200000000000000003010a0040000000000000000000420048800000000000000000000020400800080c0008020000 +0000000000000000000000000000080000000000000000000002000a080000000000000000000002004800000000000000000000000000000008040000000000 +0000000000000000000000000000080000000000000000000002000a080000000000000000000002004880000021000000000010002000000008040088000000 +0000000000000000000100000000080000000000000000000002000a08c000000000000000000002004880000021000000000010002000000008040088000040 +0000000000000000000100000000080000000000000000000002000a08c000000000000000000002004880000021000000000010002000000008040088000040 905 C1(CC)C2C(=CC=CC=2)C=CC=1 -00000000000000000000000000000040000200000010000000000000010000000000000000000000004000080002000000000000000000000008000000000000 -00000000002000000000000000000040008200000010000001100200010400000004000004000040004000080002000000000000001000000008000000000000 -00000004002000000000000000000040008200100010040001100200010400800004000004000040004000081102000000000000001008090008000800000000 -00000004002000000000000000000040008200100010040001100200010400800804000004000040004000081102000000000000001008090008000800000000 +00000000400000000000000000000000000200000010000000000000010000000000000000000001004000000002000000000000000000000008000000000000 +00000000400000000802000000000000008200000090000001000000810000000020000004000001004000000002000000000000000000000008200000000000 +00000004400400004802000000000000008200000090000001000000810000000020080004800001004000000002000000000000000000002008348000800000 +00000004600400004802000000000000008200000090000001000000810000000020080004800001004000000002000000000000000000002008348000800000 906 ClCC(=O)N1CC2CCC(CC2)C1 -04000000200000000000000000000000000000000000002000000000000000000000400000000010000000000004020000000000000000000080000000000000 -04000000200000000000000000000000002000000000002000000000000200002000400000000010000000000004024000000040000000000080000000000000 -04000000200000000020000000000000002000000008082000000000000200006000404000000010000000000004024000000040000000000080000000000000 -04000000200000000020000002000000002000000008082000000000000200006010404000000010000000008004024000000040000000000080000000000000 +04000000000000000000000000000000008000000000002000000000000010000000400000001010000000000000000000000000000000000080000000000000 +04000000000001000000000002000100008000000000002000000000000010000000400000001010000000000000000000000000000000000080000002000200 +0400000000000100000000000a000100808000000000002000000000000010000000400000001030000000002000000000000000000000200080000002000200 +0400000000000100000000000a000100808000000000002000200000000010000000400000001030000000002000100000400000000000200080000002000200 907 O=C(C1=CC=C(N)C=C1)C1=CC=CC=C1 -00000000000004000000000001000000080000000000000000000000000000000000000000000010004000000002000000000000000000000088000000000000 -00800000000004000002004001020200080800000000000001000000000000000000000000000010804000010002000000000000000000040088000001000000 -00800000000004002082004001020200081800000000000001000000000000000000000100000010c06008010002000000000000010000040088000001000000 -00800400000004002082004001020200083800000000000001000000000004000000000100000010c06008010002000000000000010000040088000001000000 +00000000000004080000000000000000080000000000000000000000000000000000000000000010004000000002000000000000000000000088000000000000 +00000000000004080012004000020000080000000000000001000000008000008000000000000010004002000002000000000000000000000088000001040008 +00000000080004080092004000020000080000000180000001000080008000008000000000408010006002000002010000000000000000000088000001040008 +000000000800040800920040000200040800000001800000010000800080080080000000004080100060020000020100000800000000000000a8000001040008 908 [Hg]C1=CC=CC=C1.ClC1=C(O)C(Cl)=C(Cl)C(Cl)=C1Cl 00000000000000000000000000000004000000000000100000000014000000000000000000000000004000000002000000000000000000000408000000008000 -00000000000200000000004000000004000028000000100001002014000000000000100000000008004000000002000000000000000000000408080000008000 -00000000000200000080044000200004000028000000100001002214000000000000100200000048004000000002000000000000000202000408080000008000 -00000000400200000080044000200004000028000000100001002214000000000000100200000048004000000002000000000000000202000408080000008000 +10000000000200000000004000000004000028000000100001002014000000000000100000000008004000000002000000000000000000000408000000008000 +10000000000200800080044000000004000028200000100001002214000000000000100200000008004000000002000000000000000202000408000000008000 +10000000000200820080044000000004000028200000100001002214000000000000100200000008004000000002000000000000000202000408000000008000 909 BrCC[NH+](CC1=CC=CC=C1)CC1=CC=CC=C1.[Cl-] -01008000000000000000000000100000000000000100000000004000000000000000000000000000004000000002000000000000000000000008002000004000 -41008000000000000000004000100000210000000100000001004000000000000000000082000000004000000002002000000000000000000108002000004000 -41008000000000200080004000100000210000010100000001004000000000000000000082000000004000000082022001000000000000000108002000004000 -41008000040000200080004000100000210000010100000001004000000000000000000082000000004000000082022001004000100000000108002000004000 +00008000000000000000000000100000000000000100000000004001000000000000000000000000004000000002000000000000000000000008002000004000 +00008000000000000000004000140000200000000100000001004041000000000000000002000000004000000002002000000000000000000108002000004080 +00008000000000000080004000140000200000000100000001004041000000002000200002000000004000000082002001000000000000000108082000004080 +00108000000000000080004000140000200000000100010001004041000400002000200002000000004000000082002001000000000000000108082000004080 910 ClC1=CC2NC3C(C(=O)N(CCN(C)C)C=2C=C1)=CC=CC=3 -0000200000000000000002000000080000000000000000000080900001010000000000000000000000500000000200000000200000000100002a000000008000 -0800200000000000400002000000080042801000000000000180900001090000000000040000000000500240000200000020200000000140002a000000009000 -0800200400020000400022002000080042881020000800002980900001090008000000640001800000500240100200000020200000020140003a000000009000 -180820040002000040002200200008004288102000080800299090000109000a000000640001802000500260100210000020200000020140003a000000009040 +0000200800000000000002001000080000000208000800000000100001000000000000000000000000500000000200000000200000000100000a000000008000 +0000240800000020020002013002080000800208000800000100900001080000000000040000000000541040000200000040200000400100000a000000008000 +0003240c200200200200020130020888008042180008000001089000010800000000000400000800005c1040000200002040200000400100200a004080008000 +0003260c200200200220020130020888008042180008005001089000010800002800000400000880005c1040000200002040200000400100200a004480008000 911 Cl.O=C1N(CCN(CC)CC)C(=O)NC(=O)C1(CC)C1=CC=CC=C1 -0000000000000002000000000000000000000000001400080008100010010000000000000000000020500100000200000000000000000000012a000000000000 -0000000000000002020000400400000000000210001400080108100011018080004400010000000020500100000200000000000800200000012a000800000000 -0000000000004002028000400400000040400210001400090108300011018080004404010000000020500101010200000000200800200200212a400800000000 -0000000000004002028000400400080040400a10001400090108300011018080004404010000000020501101018200000200200800200201212a400900000000 +0000000800000002000000000000080000000008001c00080000000000000000000000000000000020500110000200000000000000000000010a000000000000 +4000080800000002000000410000088000000008009c00080508000000008080000040000000000020500110001200001000000000000000010a000000000800 +4000080800020002008006410000088100000008009c00090508000000008082020040000000010020500110401200009000000000400000010a000000000800 +4000080800020082008006410000088100000008009c00090508008000808082020040000006010020500110401200009000000800400000010a000006000800 912 O[C@@H]1C2(C)C(C3C(CC2)C2=C(C=C(OC4CCCC4)C=C2)CC3)C[C@H]1O -00000000000800000000000000000000a00008000002000000000004000400000080010000000000002080000000420000001000008001000408000200000000 -00000010410800000100000000080000a800080240020000000021040404000400800101140060000020a000000142000000100000800100040800020000000a -000000124108000001000000004c0800ac00080240020000000021440404100d10800101148060040020a000000142000000100800800104540800024400000a -000000124108001001000000004c1c00ac00081240024000010021440404104d10880101148060040024a000402542084000100800800114540800024400000a +00000000000800000000000000000000800000000000000000001004000410001080000000000000002080004000400000000000008101000408000000000000 +00000010000800000100040406012000800002004004800000001004044410021480000000000000002080004000400000100000008101000428000000000150 +002000140048000001000404060121008201820040048002000010040444180a1480000040000002002180005040420000300000008101020428001001000150 +002020140148024001020c24060121008201820140048002000010040544180e14800010400000420021c0005040420000300000008101020428001001000150 913 O[C@@]12C3C([C@@]4([C@](O)(CC3)C[C@@H](O[C@H]3OC(C)[C@H](O)C(O)C3O)C[C@H]4O)CO)C(O)C[C@]1(C)C(C1CC(=O)OC1)CC2 -00000000000800000000000040000001c00008000c000000000800040000018000040084000000402410c0000000820000000000008100020420000000000000 -000000000218200000c01004e0000001c00088242c000000000800040020098200140094000000406410c000100282000000000004818003c460000000000000 -100000500218201000c11004e0084001c00088246c000000000a02040020098208140394800040406610c000108282080800000006818003c460200041000400 -100000500218201000c11004e0084201c00088266c010400080a0204122009a20814839c800040426610c000908282080800002006818003c460202141001402 +00802010000800000000000040000001c00000000c000000000800040000100000040000000000402010c0004008400000000000008100020420000000000000 +41802011000800008000444040000205c00040002c040000100800040040108000140000000000402010c000600a450020010050008180030420008000010000 +4180201900480020a081446040000205c14040106c040120100801040050118000140008000000402010c000604a450820011050008180030429008800012001 +61a0201900484021a081446040004205c14040106c040120100801440050118002140008000000402210e000604a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lC1=C(Cl)C(=O)NC1=O -00000000000000000000008000000000000000000000100000000000000000000000000000000000001000000000000000000000000000000002000000008000 -00000800000000000000008000000000000000000008100000000000000000000000000000000800001000000000000000000000000000000002000000008000 -00000800000000000000008000000000000000000008100000000000000008000000000000000800001000000000000000000000000000000002000000008000 -00000800000000000000008000000000000000000008100000000000000008000000000000000800001000000000000000000000000000000002000000008000 +00000004000000000000000000000000000000000000100000000000000000000000000000000000001000000000000000000000000000000002000000008000 +00000004000000000000000000000000000000000000100000000040000000000000000200000000001000000002000000000000000000000002000000008000 +00000004000000000000000000000000000000000000100000000040000000000000000200000000001000000002000000000000000000000002000400008000 +00000004000000000000000000000000000000000000100000000040000000000000000200000000001000000002000000000000000000000002000400008000 918 O=CC=C(C1=CC=CC=C1)C -00000000000000000000000001000000000102000000000000000000000200000000000000002000004080000002000000000000000000000008000000000000 -00800000000000000000004001000010000102000000000001000000000200000000008000002000004080010002000000000000000000000008000400000000 -00800000000200000080004001010010000102000000000001000000000200000000008100002000004080010002000000000010000000000008000c00000000 -00a00000000200000080004001010010000102000000000001000000000200000000008100002000004080010002000000000010000000000008000c00000000 +00000000000000080000000000000000000102000000000000000000000200000000000000002000004080000002000000000000000000000008000000000000 +00000000000000080000004000000004000102000000000001000000008200000000000000002000004080000002000000000010000000000008000400040000 +00000000400000080080004000000004000102000080000001000000008200000000000000002000004080000002080004000010000400000008000400040000 +00000000400000080080004000000004000102000080000001000000008200000000000000002000004080000002080004000010000404000008000400040000 919 FCCN(CCF)C1=CC=CC=C1 -00000000000000000000000004000000000000000000000000080000000100000000000000000000004100000002000000000000008000000008000000000000 -00000000000000000000004004000008000000008000000001082000000100000200008000000000004100000002000000000000008000000008020000000000 -00000000000000000080004004010048000000008000000001082000000100000200008000000010004100000002000000000000008000000008020008000000 -00000000000000000080004004010048000000008000000001082000000100000200008000000010004300000002000000000000008000000008020008000000 +00000000000000000000000000000000000010080000010000000000000000000000000000000000004100000002000000000000008000000008000000000000 +00002000000000000800004002000000000010090000010001000000000000000000000000000000004100080002000000002000008000000008000000000000 +00002000000000000880004002000000000010090000011001000000800000000000000800000000004100080002000000002000008000000008100200000000 +00002000000000000880004002010000000010090000011001000000800000000000000800000000004100080002000000002000008000000008100200000000 920 S(SCCN)C1C(C(O)=O)=CC=CC=1 -00000000000000100000000000000000000000010000000004400100000000000400000000000010004000000006000000000000000004000000000020000000 -00000000000000100000000000000220020000010000000005400900080000000400000000000010004004000006000000000040000004000000000024200000 -00000000000020100000000000000222020000010200000005400900080000004408000000000010004044000006040000000044000004000000000024200000 -00000000000020100000000000000222020001010200000005400900080000084408000000000010004044000006040000000044000004000000100024200000 +00000010000000100000000000000000000000010000000004000100000000000400000000000010044000000002000000000000000004000000000020000000 +00000010000000100000000000000200020000010000000005000100080000000400800000000010044004000002400040000000000004000008000020400000 +000200100004201080000000000002000200000100050000050001000c0000000400800000100010044004000002400041000000000004000008000020400000 +000200100004201080000000000002000200000100050000050001000c0000000400800000100050044004000002400041000000000004002008000060400000 921 ClC(Cl)(Cl)C1ON=C(C2=CC=CC=C2)N=1 -00000000000000000000000000000840000000000000000000080040001000000000000000000100004000000002000000000000000000000028000000000000 -20000000002000800000004080000840000000000000001001080040001000800000000000000140084000000002000000010000000000000028000000000000 -200000000020008020a0004080100840000000000000001001080040001000c00000000000200140084000001002000000090000000000000028000000000000 -200000800020008020a0004080100840000000000000001001080040001000c00000000000200140084000001002000000090004000000000228000000000000 +00000000400008000000000000000800000000000000000000080000001000000000000001000100004000000002000000000000000000000028000000000000 +00000040400008000000004000000800040000000000001001080000101000000020000001080100004000000002000000000100000000000028300000000000 +00000040400008000080024000000800044000000000101021280004101000000020000001080100004000000002000002000100000000000028300000000000 +00000040400008000080024000000800044000000000101021280004101000000021004001080100004000000002000002002100000000000028300000000000 922 [O-][N+](=O)C1=CC=C(C2=CC=C(N)C=C2)C=C1 -00000000000004000000000000000040000000000000000000020008000000000000000000000002004000000000000000000000000000000088080000000000 -00000400000004000002000000020040008000000000000000020108000000000000080000000002004000000000000000000000010040000088080011000000 -00020400000004000002000000020040088000000000000000020108000000000000280000004002006000000000000040000000010040000488080011000000 -80020400000004000002000000020040088000000200000000020108000000000000280000004002006000030000000040000000010040000488080011002000 +00000000400004000000000000000000000000000000000000020008080000000000000000000002004000000000000000000000000000000088000000000000 +00000000400084000002000000020000000000000000000020020008080010000000000000000002004000000081000000000040000000000088000081000000 +0000000040008400000a000000020000000000000000020020020008080010000000000000000002006020000081000000000040000080000088000085000000 +0000000040008400000a040000020000000100000000020020020008080010002000002000000002006020000081000000000040000080000088000085008000 923 [O-][N+](=O)C1=CC2=C(C3=C(C2)C=C(N)C=C3)C=C1 -0000000000000400000000000800000000400000000000000002000c000000000000000000000002000000000000000000000000000001000088080000000000 -0400000000000400000200800800000000400000000000000012000c000000000000080001110402000000000000000000000000000041000088880000000000 -0400020000000404000200801800000000400000000000000012000e020000001000080001190406000008004000000000000080000141000088880000000000 -0400020000000404000200801800100000400000000000000012000e02028000102008000119040700000a004000000000000080020141000088882002000000 +0008000000000400000000000000000000400000000000000002000c080000000000000000000002000000000000000000000000000001000088000000000000 +0008000000000410000200000000000000400000000000002012000c080000000000000000050002000000000001000000000000000001000088820000000800 +0008000040000430000200000000000000404000008100002012000c080000000000000000050002000400000001000000000000000501002088820000000c00 +0008000040000430100200000000000200404280028100002012000c080100000020000000050002000400010001000000000000000501003088820000000c00 924 O=C(N(C)C)C(N1CC2(C(C)(C)C(CC2)C1)C)C -08000000000000000000020000000000800102000000000000400004000000008000400000000010000040000000020110000000000000008000000000000000 -08010000000000010000020000002000800102000800002000404084000000008000400000000010000048000400020110000000100000088000000000000000 -0801000000000001000002000000200080010200080000280840408400020000c000400008400010000048008400020110000000100000088000010200000000 -0801000000000001000002080000200080010a00180000280940408400020000c000400008400010000048008400020110000000100000088000010200000000 +08000000000000000000020000000000808102000000000000400004000010008000400000000010000000000000000110000000000000008000000000000000 +08000400000000000020020000002000808102000000000000404084000010008000400000000810020001000400080110000000000000008000000000000000 +0c000402000002000020220000002001808182010000000000404084000010008000400000000810020001000400880110200000000000008000000000000000 +0c0004020000020000202200000020018081820900000000004040840000100080004000400008100200010004008a0110202000000000008000000000000000 925 O(CCCCCCCC)C(=O)C1=CC=C(O)C=C1 -00000080000000000000000001001000000000000010000000000000000040004000010000000010004000000100000000000000000000000408000000000000 -00000080000000000000000001001200000000000010000020000008000060004000010000000010814000040300020018000000000000040448000000000000 -400000800000000000400000010012000000000000100000208000080004600040000100000a0010814000040300020018000000008010050468000004000200 -400000800000000000400000410012000000000400100000208004080004608040000100000a0010814000049300020018000000008010050468100004400208 +00000000000000080000000000001000000000000010000000000000000040000000010000000010004004000100000000000000000000000408000000000000 +01000002000000080010000000001000000000000010000020000000000060000000010000000010804806000300020018000000000000000408000000001000 +01000002000000880050000000201020000000000010000060800800000460000004010000020010804806000300020018000041000000000408000000001000 +010000220000009800500000002010a0000000000010000060c00820000c6000001401000002001080c806000300020018000041000000000408000100001000 926 O=C1N(N)C(=O)NC1(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000000000000000000000000100010100000080000000010000000000000000000005001000002000000000000000000000008000000000200 -000000000000000000000040000000000010001000101000010800000000908000000000000000000050a1000002000004080000000000010008000000000200 -000000000000000000800040000000000010001000101001010800000002908800010000000000000050a1000002000004080000000000010008000000000200 -000000000000000000800040000000000010001000101001010800000002908800090000000000000050a1000002000004080000010000010008000000000200 +00000000000000000000000000000800000000100010000000000000000010000000000000000040005001000002000000000000000000000008000000000200 +00000000000000400000004000000800000000100010000001000000400090a00000000000000040005001000082000000000000000000000088000000000200 +00000000000000400080004000000800000000300010000101004000400090a00000000000000040005001000082000000002000080000000088000000000202 +00000000000000400080004000000800000000300010000101004000400090a00008000000000040005001000082000000002000080000000088000000000212 927 Cl.S1C2C(=CC=CC=2)N(CC2CCN(C)C2)C2C1=CC=CC=2 -00000000000000000000000002000000000000800004000210000000000000010400400000000000005000000002020000000000000000000020000000000000 -0000000000000100000000000201008000400080000400031101080000000009040040002000000000500000000a020000000000000000000020080008000000 -0000000000020100000000000201008000c000c0000c00031101281000000009040040002080000000500000000e120000000000000000000020080008000048 -0400000000020100080000000201008000c400c0000c00031101281000000009040040002080000010500000040e120000000000000000000020080048000048 +00000008000000020000000002000000000000800004100010000000000010010000400000000000005000000002020000000000000000000000000000000000 +00000008000080020002000002000080000200800014100011000000000010090000402000000000005000004002060000000010004000000000000000020000 +00000008000080020802000002a00090000200800414100011000000000010094000402080000000005400004206060000000010024000000000000000820000 +00000008000080020802000002a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b0000001080080000004001404800452440680000400800850044010000280408180000024200040050008400001000000 +000000000000000a000000000000000000000008000810000000000c000040000080000000000010044000000000000100000000200000000008000000000000 +000000000010100a801000000000011010000008000850000000000c000042000084000400000010044012000000000100040110200000010008000000020000 +000000002110104a801000040000011010000008000850000100000c000042000084020400000850044012000200000101060110200600010018000001020000 +020000002110104a801000040000011210000008100850000100000c00004204008602040000085004401200020000010106011020060121001a00000d020000 929 N1(CCC(CCN2CCCCC2)(C2=CC=CC=C2)C#N)CCCCC1 -00000000000000000000000000000000002000080000000002001000000000000480000000000000004001002002000000000000000000000008000100000000 -00002000000000000000104020004410002000080000000803001004000000000480100000000000004001002002000000000000000800000008000100000200 -20022000000000000080104020004c100024000c0000000803001404000010000480100000000100004001002002000000000000000800000008000500000200 -20022000010000000080104020004c100024000c000000080301140400001000048010010000010000400100a002000000000000000800000008000500000200 +00000000000000000000000000000000000000080008100002000000000000000080000000000000004001002002100000000000000000000008000100000000 +00000000020000000000004000000010000000080008140203000204000000000080900000000100004401082002100000000000000000000008000100000000 +200000004200100000880040000002100000000c0018140203000204400000000080900010400100004401082002100000000000000000000008000100000000 +200000004200100000880140000002100000000c0018140203000204400000000080900052400100024401082002100000000000000000000008080100000000 930 O[C@@H]1CC2=CCC3[C@H]4C([C@@H](N(CCCN(C)C)C)CC4)(C)CC[C@@H]3C2(C)CC1 -00008000000000002040028000000800820008000000001100000004000140000000000000000000000040004000020000000000000000000400000200000000 -0000a0004000000064400280000048008a8008000000001100004005000140001004001000c00000080040004400020040000000001000002400000200000000 -0000a00040000200644002a0000048008a800800080012110080440500214200100c009000d002800880440044000300c0000000001000002400000200000040 -0200a00040000200645002a4000049008a800801280012110080440500214200100c409000d00282088844004400030cc1000000001000003c00000200001040 +00008000001000002040020000000800820000080000000000000004000050001000200000000000000040004000000000000000000100000400000000000000 +00808000001000006240268000002800820010080000000000000045000050003100200004000200010040084000000000400000002100100400000000880000 +008080000010000062402680420028088210102800000009000000450084d440310030a204000220010060084000000000400000002908100400000000880000 +00808001101220406240a6805200280c8210102800000009100020450084d540318030a204000224010060084000000040400000002908100400000000888000 931 O1[C@H](C2=C(O)C3=C(C(=O)C4C(C3=O)=C(C)C(C(O)=O)=C(O)C=4)C(O)=C2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO -00000000000000000000000010020000008000010a01000020000004010000000004000000000010201000000000000000000000000405000420000000004000 -00000000000100000800008010020000008020010a01000c20000004010008045024400000001010201000084020000020000000000425000420000040004000 -00000000000100000c00808011020020008021010a01000c20200004010028045024400200003010281001184420000020000000000425002420000248004000 -00008000000100020c00808011020020008029010a11000c20200044010028045024400200003010281001184420002524000401000625002420810248006000 +00000000000000000000000010020000000000010a01000020000004010000000000000000000010201000000000000800000000200405000420000000004000 +001000000000000480820000100a0000400000010a0500442040000401001000d000040000000010201000004000000800000000200425200420000200004000 +803004020000000480820080103a0004408000012a0500442060000481001002d010040000000010201100004000000801002000200425200424400200004000 +803026020004200480820880103a0004408000032a0508e42060400481001002d010040000800010201500004003000801002000200425202424400200004000 932 [Si]([O-])([O-])=O.[Si]([O-])([O-])=O.[Si]([O-])([O-])=O.[Si]([O-])([O-])=O.[Si]([O-])([O-])=O.[Si]([O-])([O-])=O.[Al+3].[Al+3].[Be+2].[Be+2].[Be+2] 00000000000000000000000000000000000000000000000000000000000000000000000000000000000200020000000000000000000000000004000000100000 @@ -5604,106 +5604,106 @@ O1[C@H](C2=C(O)C3=C(C(=O)C4C(C3=O)=C(C)C(C(O)=O)=C(O)C=4)C(O)=C2O)[C@H](O)[C@@H] 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000080000 935 S1P2P3P2SP1S3 -00000000000000000000000000000000200000000000000000000000000000000000000000000000000000000000000000000000000042000000000000000000 -00000000000000040000000000008000200000000000000000000000000000000000000000000000000000000000000000000000000042000000000000200000 -00000000000000040000000000008000200000000000000000000000000000000000000000000000000000000000000000000000000042000000080000200000 -00000000000000040000000000008000200000000000000000000000000000000000000000000000000000000000000000000000000042000000080000200000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000042000000000000002000 +00000000000004040000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000042000000000000202000 +00000000000004040000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000042000000000000302000 +00000000000004040000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000042000000000000302000 936 [K+].[K+].[K+].[K+].P(OC(CCO)CCO)([O-])([O-])=O.P(OCC(O)CO)([O-])([O-])=O -00000000000000100000800000000000008000200000000100004000000000000220000008000000000000010000800000000004000004000020000000000000 -00000000000040100000800000000040028010200000000900404010000000000220000008000000000000010000800000000004240004200020000000000000 -00000000004040100000810000000040028010200000000900406010800000000220000008000000000000010000800000000004240004200220000000001000 -00000000004040100000810000000040028010200000000900406010800000000220000008000000000000010000800000000004240004200220000000001000 +00000000000000100000800000000000008000200000000100000008000000000220000008000000000000000000800000000004000004000020000000000010 +40000000000040100000800000000040008000a000000001024000080000000002a0000008000002000000000000800000000004200004000021000000000010 +40880000000040100000800000000040008000a200000001024040080000000002a0004008000002000000000000820000000004200004000021000000000010 +40880000000040100000800000000040008000a200000001024040080000000002a0004008000002000000000000820000000004200004000021000000000010 937 ClC1=CC(C)=CC(O)=C1 00000000000000800000000000000000000000000200000000000000000000000000000000000000000000000100000000002000000001000400000000008000 -10000000000200800000000100000000000000000200040000000000000000000000000000000000000000000100000000002400002001000400000000008000 -10000000000200800000000100000000000000001200040000000000000200000000000000000020000000000100000000002400002001000400000000008010 -10000000000200800000000100000000000000001200040000000000000200000000000000000020000000000100000000002400002001000400000000008010 +00000000000000c00000000080000000000000000200040000000000000000000000000000000000000000000100000000002400002001000400100000008000 +00000000000004c00001000080000000000000001200040000000000000000000000000000000000000000000100000000002400002001000400100000008400 +00000000000004c00001000080000000000000001200040000000000000000000000000000000000000000000100000000002400002001000400100000008400 938 ClC1=CC(C(=O)NC2=CC=CC=C2)=C(O)C=C1 -00000200000000002000000000000000008000000000000000000000000000000000000000000010204000000002000000002000000001000508000000008000 -00000200000000002000004000000000008000000100000001100000000000000004000402000010204000400002000000002000000001240508000840008000 -0000020020100000208008400000000000800000010000000151020000000000000400040200001020400040000200200000600000000d240508000840008000 -00000200201000002080884000000000008000000100000001510a0000000000000420040200001020400040000200200040600000000d240508000840008000 +00008200010000000000000000000000000000000000000000000000000000000000000000000010204000000002000000002000000001000508000000008000 +00008200010080000000004000000000000000000000000001000000000001004001000404000010204000400002000000002000000001200508000040008000 +00008200010080000080004000008040000044000000000001000000200001004001010404000010204000400002002000002008000009200508000040028000 +0000820001008000008000400000804000004400000000000100000020000100400101040400041020400040000a002000002008000009200508000040028080 939 [O-]C(=O)CCCCCCCCC=C -00000000000044000000000000000000000001000000000000100000000040000000000000800010000000000000000000000000000000000000000000000000 -00000000000045000000400000000000000001000000000000100000010040000000000001800010c00008000000000000000000000000000000000000000000 -00000000000045000000400000020000000001000000000000920000810040040000000001800010c10008000000000000000000000000000000000000000000 -00000000000045000000400000020000000001000000020000920000810040050080000001800010c10008400000000000000002000000000000004000000000 +00000000000044000000000000000000000000000000000000100008000040000000000000800010000000000000000000000000000000000000000000000000 +00000000000045000000000000000000000000000000000000100008000040000002000000900110c00008000000000000000000000000000000000000000000 +00000000000045000000000000020000000000000000000000920408000040000002000000900110c10008000001000000000000000000000000000000000000 +00000000000145000000000000020000000000000000000000920408000040010082000000900110c10008400001000000000002000000000000000000000010 940 OC1=CC(C)=C(C(C)(C)C)C=C1 00000000100000000000000000008000000000000200000000000000000000400000000000000000000800000100000000000000000001000408000000000000 -00000000120000000000000000008010000000000200000000000020000000400000000000000000000800000100000010000040040001800408000000000000 -00000020120000000000400000008010000000000200000000000020000000420000000000000000000800008100000010000040040001800408000004000000 -00000020120000000000400000008010000000000200000000000020000000420000000000000000000800008100000010000040040001800408000004000000 +00000000120000040000000000008000000000000200000008000000000000400000000000000000000800000100000010000040002001800408000000000000 +00000000120000040000000020008000000000000200000008000000000000400000000000000000000800000100000810000040092001800418000000000000 +00000000120000040000000020008000000000000200000008000000000000400000000000000000000800000100000810000040092001800418000000000000 941 N(CCCCCCCCCCCC)(CCN(C)C)C -00000000000000000000020000000800000000000010000000002000000140000000010000000000000000000000000000000000000000000000000000000000 -08000000000000000000020000000800008000000010000000802000000160000000010000000010800000000200000000000000020000000000000000000000 -08008000000000001000020400000800008000000010000000802000000560000000010000020011800000000200000000000000820080000000000000000000 -08008002000000001000020400000800008000200010000000802000000560800000010000020011800800400200000280000000820080010000000004000000 +00000000000000000000020000000800000000080010000000002000000040000000010000000000000000000000000000000000000000000000000000000000 +00000000000000000200020000000800000000080010000080002000000860000000010000000000800000000200000002000000000000000000001000000000 +000000000000000002000200002008000000000c0010000084802000000a60000000012000020000800000800200000002000000000000000000001000000800 +000000000000000002000200002008000000000c0010000084c02000000a60101000012000821000800002c00200000002000000000000100000001010000800 942 O1C(C2=C(O)C3=C(C(=O)C4C(C3=O)=C(C)C(C(O)=O)=C(O)C=4)C(O)=C2O)C(O)C(O)C(O)C1CO -00000000000000000000000010020000008000010a01000020000004010000000004000000000010201000000000000000000000000405000420000000004000 -00000000000100000800008010020000008020010a01000c20000004010008045024400000001010201000084020000020000000000425000420000040004000 -00000000000100000c00808011020020008021010a01000c20200004010028045024400200003010281001184420000020000000000425002420000248004000 -00008000000100020c00808011020020008029010a11000c20200044010028045024400200003010281001184420002524000401000625002420810248006000 +00000000000000000000000010020000000000010a01000020000004010000000000000000000010201000000000000800000000200405000420000000004000 +001000000000000480820000100a0000400000010a0500442040000401001000d000040000000010201000004000000800000000200425200420000200004000 +803004020000000480820080103a0004408000012a0500442060000481001002d010040000000010201100004000000801002000200425200424400200004000 +803026020004200480820880103a0004408000032a0508e42060400481001002d010040000800010201500004003000801002000200425202424400200004000 943 O([C@@H]1[C@]2([C@@H]3N(CC=C2)CC[C@]23C3C(N(C)[C@H]2[C@@]1(O)C(OC)=O)=CC(OC)=C([C@]1(CC2C4OC4(CN(C2)CCC2C4C(NC1=2)=CC=CC=4)CC)C(OC)=O)C=3)CC)C(=O)C -0000000000860200000008000200001010000204001200020004800401002100078040000010441000500000000a880100000080220101020102002000000400 -0004000260c602608040480002620014508242040813000a010480040180210007804000021a459000508004100aa91500000080222501020182002000025600 -2004000661c602688040c80022620454549262140813040a410482250181210207804400021b47d444508404104ba91704800480222501220193002000225601 -2024000761c6c2688048c801226204545c926e140813048a411483250181211207804400025b47d464508404114be91714810480232d0522219b002000225601 +0000000000860200000008000200001000000284041010020004000401003100010040001000441400500002000e000100000080220101020102002000080000 +00000000008602020680090202020014108002840411104241041c040188310001025010b000455400548002110ea01100400480632101420182002000082000 +00000004009706038680190202020094db8002840513106241141c048188310215025012b004455400d48806310ea01100542485632101460182002000092200 +00000084009f460386a1190613021094dbc002840513106261141c06a1c9710a15025812b004455c22d48a06390ea01101542485632101464182002000092240 944 O(C1CCCN(C)C1)C(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 -00000000000800000000000002000001400002000000000010000000000000000480400000000010004000002002020000000081000000000008000000000000 -0000100000080000000000400240081148000200000000009100110c00200000048050020000401000400000200a020000000089000000000008000000000000 -00001000000800000080044012400c1148000204400000009100110c00200020068050020000401800482000200a020004000089000000000308000000000000 -00001200000800000080044092400c114800020440000020b100110c00200020068070020000401800482000300a020004000089000000000308000000000000 +00000000000800000000000002000001400002000000100010000000000010000080400000000010004000002002000000000081000000000008000000000000 +0000000040080000000004c00640001148000280000010009100000c002010000080502000000010004000002002000000000089000000000008000200000000 +0000000040080000009004c00640081948000284200010009100000e102010000280502000000010005100002006000000002089000000000008004200000000 +0000000040a80000089004c00640091948002284200010009100000e102010000280502000000010005180002006000000002089000000000008004200000000 945 O=C(CCC)C1C(O)=CC(O)=C(O)C=1 -00000000000000000000000000000000000001000010000004000000000020400000010000000010200000000000000000000000000001000400000000000000 -00000000000000000000000000000000088001000010000024000001000020400000010000000010200100000200000000008000000001000404000000000000 -00002000040000000000200000010000088001000010000424000001000020400000012000000010200100000200000001008000000001000404000000008000 -00002000040000000000200080010000088001000010000424004001000020400000012000000010200100000200000001008000000001020404000000008000 +00000000000000000000000000000000000000000010000004000008000020000000010000000010200000000000000000000000000001000400000000000000 +00000000000000000000000000000000000000000010000024000008800820000000010000000010200000000808000000008000000001000404000000000000 +00000020000000000020000000000000000000a00010000024008008800820000200030000000010200000000808000000008000000001000404000000000010 +00000020000000000020000000000000101000a00010000024008008800820000200030000000010200000000808000000008000000001000404000000000011 946 C1C2=C(C=CC(=C2)C)C2C1=CC=CC=2 -00000000000000800000000008000000004000000200000000000004010000000000000000000000404000000002000000000000000001000008000000000000 -0400000000000080080000000800000000c000000200000001000004010020000040002001000000444000000003000010000001000001000008000000000000 -0400000440000281080040000800000000c001000200000001000004010020020040002001000000444000400043400010000001000009000028000080000000 -0400000440000281080040000808000000c001000200002011000004010020020040002001000000444080400043400010000001000009000028000080000000 +00080000000000800000000000000000004000000200000000000004010000000000000000000000004040000002000000000000000001000008000000000000 +0008000000000080000010000000000000c000000200000001000004010000802040004000040200004040000002000010000001000001000008020000000000 +0208000400000080000010000000000044c000000200000081001004010000802040004013040200004044000042000010000001000001000008020000084000 +1208000420000080000010000000000044c00000020004008100100401000080204008401304020000404400004200001000000100000100000802000008c000 947 ClC1=CC(C(=CCCN(C)C)C2=CC=CC=C2)=C(SC)C=C1 -00000000000000002000020001000800000000000000000100000000000540000000000000000000004000000022000000002080000001000008000000008020 -00805000800000002000024101000800008000000100000101000000000540000000080400000000004000410022008000002080000011000408000000008220 -008050008000000020800a4101014c000080000001000001010000000005400400000a0500200000004200410026008002202080000011200408000000008220 -008050008000000020800a4101014c000080000001000001010000000005c00400000b0504200020004200410026008002202080000011200408000000008220 +00000000010000080000020000000800000000080000000100000000000440000000000000000000004000000022000000002080000001000008000000008020 +00004000010080480200024180000800000000081000000101000000008440000000010404000000004000440022000000002080000001000008000000048220 +0000400003008048028002618800080800000008108000010100000000c4400000000104040000004040004c00220000004020800000012000080000800682a0 +0000400003008048028002618800080800000008108100010100000000cc400000004104040000004040004c08220000004020800010012000080000800682a0 948 [Cl-].[Cl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e008000000000 +0004800000044200008000440010000220000200000089800100400000000040400040040200005000602020200211430300000040400600410e008000000000 949 O=C(N)C1=CC=NC=C1 -00000000040000000000000001000000000000001000000000000000000000020000000000010010004000200000000000000000000000000008000000000000 -00000080240002000000000001000000000000001000000200000000000200020000000000014010004000200000000000000080000000000008000000000000 -00000080240002100000000001000000000000001000000208000000001200020000000000014010004000200000000000000080000000000008000000000000 -00000080240002100000000001000000000000001000000208000000001200020000000000014010004000200000000000000080000000000008000000000000 +00000000040000080000000000000000000000001000000000000000000000020000000000010010004000200000000000000000000000000008000000000000 +00000000040002080000000000000000010000101000000200000000000000020000000000014010004000200000000400000000000000100008000000000000 +00000000040002180000000400000000010000101000000200000000000000020000000000014010014000200000000400000000000000100008000000000000 +00000000040002180000000400000000010000101000000200000000000000020000000000014010014000200000000400000000000000100008000000000000 950 C(C1=CC(C(C)(C)C)=CC(C(C)(C)C)=C1)(C)(C)C 00000000000000000000000000008000000000000000000000000000000000400000000000000000000000002000000000000000000001000000000000000000 -00000000000000000000000000008000000000000000000000000000000000400000000000000000000000002000008000000100000001000000001000000000 -00000000000000000000000000008000000000000000000000000000000000400000000000000000000000002000008200080100000001000000001000000000 -00000000000000000400000000008000000000000000000000000004000000400000000000000000000000002000008200080100000001000000001000000000 +00000000000000000000000000008000000000000000000000000000000000400000000000000000000000002000000000004100000001000000001000000000 +00000000000000000000000000008000000000000000000000000000000000400000000800000000000000002004000000004100000001000000001000000000 +00000000000000000000000000008000000000000000000000000000000000400000000800000000000000202004000000004100000001000000201000000000 951 [Se]([Se]CC(N)C(O)=O)CC(N)C(O)=O -00000000040000000000000000000000000000000000000000000002000000000000000000000010000000800000200000000000000004000000000000004000 -00000000040000000000000000000000000000008000000000000002000201000000000000000010000008800000200000000000000004000000000000004000 -00000000040000000000000000000000000000008000000000080002000201000000000000000010200008800000200000000000000004004000000000004000 -00000000040000000000000000000000000000008000000000080002008201000000000000000010200008800000200000000400000004004000000000004000 +00000000040000000000000000000000000000000000000000000000000000000000000000000010000000000000200000000200000004000000040000004000 +00000000840000000000000000080000000000000000000000000000000000000000000000000010000000000008200000000200000004000000040020004000 +00000000840000000000000000080000040000000000000000000000000080000000000000000010000000000008200008000200000004000000040020004000 +00000000840000000000000000080000040000000000000000000000000080000000000000000010004000000008200008001200000004000000040020004000 952 O(CCC)CC=C 00008000000044000000000000001000000000000010000000000000000000000000010000000000000000000010000000000000000000000000000000000000 @@ -5712,94 +5712,94 @@ O(CCC)CC=C 00048000000044000000000000001000000000004010000000000000000000000000010000000008500000000010000000000000000000000000420000000000 953 OC1C2C3C4=C(CCN([C@H]4CC=2C=CC=1O)CC=C)C=CC=3 -00000000000044000010000000000000000000000002000020000804010000000400000000000000204040000002000000010000000000000408000000004000 -0001000000004400081000041004200081800000000204006000080401000020040000000400000020404000000200010001000000204000040800004000c800 -0001040000104400083000841404200081a00000400204006000080601208020040000000404000020404000000200050001000000304100040880004101c800 -0041041000504400083000841c04200081a000004002240070000806012080a0040000000404000020414000000200050001000000324100240881004101c800 +00000000000044000000000000000000020010000000100020000004010010000000000000000000204040000002000000000000000000000408000004004000 +00810002000064000000000400040000828010000000100020000104110010200200000004020000204040000002000000000080200000000408040044004000 +00810422001064050020000400040000828010200010140020000104310010200240000004020000204040400002004040000080200200000508040044004000 +0081042200106c05002001040414008082801020001015002000018435001020024000000402000020504040000a004040000080200200000508040044004000 954 N1C2=C(C=C3C4C5C(C=CC=42)=CC=CC=5C=C3)C(C)=C2C=1C1C(C=C2)=CC=CC=1 -00000000000000000000000018000040000000800200000020000000011000000000000000000000004000000002000000000000000201000008000000001000 -04000000002000000001002018010040809000800200200021101000031000000000810004004000004000000082000000000000290201000008000004001000 -04042004002000000101002159011044829200900208241021101200831001000000850204004000804000000182088010000000290205000008000404001000 -0404200400240000010100315901104482d2009002086410211012008310010000008503040040008040000001820980300000002d0205004008021e04085001 +00080000400000000000000010000000000000800200000020000000011000000000000000000000804000000002000000000000000201000008000000000000 +800800024100c0000000000018000000008201820200200121000000411004000000800004000000804000000086080000000000000201000008220004000000 +800801064301d00048020000180000000082018a8200220121000010411007009000800004800000804000000086080000020000000201100048220106001000 +804801164301d000480200001820000004c2018e8200220131000030411207409000800005800000804040020086080010020000000301100048220107003000 955 C1(CCCCCCC1)C -00000000000000000000000000000000000000000400000080000000000000000080000000000000000000000000020000000000000000000000000000000000 -00000000000000000000000000000010000000000400000080000000000000000080008000004000000000000000030000000000000000000000000000000000 -00000000000000000000000000000010020000000400000080000000000000000080008000004000003000000000030000004000000000000000000000000000 -00000000000002000000000000000010020000000400000080000000000000000080008004004000003000000000030000004000000000000000000000000000 +00000000000000000000000000000000000000000400000080000000000010000080000000000000000000000000000000000000000000000000000000000000 +00000000000200000000000004000010000000000400000080000000004010000080000000000000000000000000000000000000000000000000000000000000 +00000000000200000400000004000010000000200400000080000000004018000080000000000000000000000000000000004000000000000000000000000001 +00000000000200000600000004000010000000200400000080000000004018000080200000000000000000000000000000004000000000000000000000000001 956 OC1C(CO)C(C(=O)NNCC)C(C2=CC(OC)=C(OC)C(OC)=C2)C2C1=CC1OCOC=1C=2 -00000100000400000000000002000010000000000a10000000000000000040000100008000000410000001000000000000040000004401800422000000000100 -42000100000400000000502002000010050000000e19000040460000000040000100008800100410000001400800001000040000404401c00422000000200100 -4200010000040000040050a002000110050000000e190040c04e00000000c0008102008800300410200001408800001400048000404411c00422080001200120 -4300010010040000040070a002020112050000800e191050c04e00080040c0008102008800b00410220009408800001400048042504411c00422080001200120 +00000100000400000000000000000000000000000a1000000000008040404000010000000000041000000100000800000000100080c401000420000000000100 +02100100000400000000400800000010000000000a1000000100009260404400010000200000045000000140080800108000100490c401000420004000200162 +02100100020401000000610800000010000000000a100008010000926040c400014090700000245100000142080800108808300490c401080420004000200162 +02100100060401000000618800000010000004000a10002a012002926040d4000140d0700408245100008142280800108808300490c401091420004000200162 957 OC(CC(O)CO)(CO)C(O)=O -00000000000000000000800040000000000000000000000000000000000000000000000000000010000008000000000000020005010004000020000000000000 -00000000004000000000800040000000000000000000000000480000000000000000000020000090000008000000000080020005010004000020000000000000 -00000000004000000000800040000000800000000000000000480000000400000000000020000090000008000000000080020005010004000020000000000000 -00000000004000000000800040000000800000000000000000480000000400000000000020000090000008000000000080020005010004000020000000000000 +00000000000000000000800000000000000000000000000000000000000000000000000000000010000008000000000000020005010014000020000000000000 +40000000000000002000800000000000000000000002000000400000000000000000000000000010000008000000000000020005010014002030000000000000 +42000000000000002000800000000100000000001002000000400000000000000000000000000010000008000000000000020005010014002030000000000000 +42000000000000002000800000000100000000001002000000400000000000000000000000000010000008000000000000020005010014002030000000000000 958 O(CC(C)C)C(=O)C1=CC(C(OCC(C)C)=O)=CC=C1 -00000080000000000000000001004000000002000000000000004000000000004000000000000010004000000002000000000000000001000008000000000000 -00800080000000000000000021004000000002000000000002004000000000004002000004000010004000010002000008002000000001102008000000000000 -00800080800080000000000021004000000002000000000002004000000000215002018004000010004000410002000008002002000001102008000000000080 -008000808000a0000000000021004000000002000002000002004000000000215002018004000010004420410002000008002002000021102008800000000080 +00000000000000080000000000004000000002000000000000000000000000000000000000000010004004000002000000000000000001000008000000000010 +00000000000000280000000000004008000002000000000000000000008000000000000004000010004004000802000000000000000001010008000020041010 +0000040000100028080000000000400800000200000000000080000000808000a000000004000010004104000802000000100000000001010008000020041010 +0000048000100028080000000000400800000204000000000080000000808004a000200004000012004104000802000000100000000001010008000020041010 959 S=C=NCCCCCF 00000000000000000000000000000000000000000000200000000100000040000000000000000000000108000000000000000000008200000000000000000000 00000000000000000000000000000000000000000000203000000100008040004000000000000000800108000000000000000002008200000000000000000000 -00000000000000000000000000000000000000000000203000800100008040004000000000000040840108040000000000000002008200000000000000020000 -0000000000000000000000000000000000000000000020300080010000804000400200000000004084010804000000000000000200a200000000000000020000 +00000000000000000000000000000000000000000000203000800100008040004000000000000140840108040000000000000002008200000000000000000000 +00000000000000000000000000000000000000000000203000800100008044004000000000000140840108040040000000000002008200000000000000000000 960 ClCCCCCCF 04000000000000000000000000000000000000000000000000000000000040000000000000000000000100000000000000000000008000000000200000000000 04000000400000000000000000000000000000000000001000000000000040000000000000000000800100000000000000004002008000000000200000000000 -04000000400000000000000000000000000000000000101000000000000040000000000002000040800100000000000000004002008000000000200000000000 -04000000400000000000000000000000000000000000101000000000000040000000000002000040800100000000000800004002008000000000200000000000 +04000000400000000000000000000000000001000000001000000000000040000000000000000040800100000000010000004002008000000800200000000000 +04000000400000000000000000000000000001000000001000000000000040000000000000000040800100000000010000004002008000000800200000040000 961 OC(CCC)(C)C#CCCO 00000000000000000000000000008000008000000010000002000000000040000000010000000004000000000000000000000001000000000020000040000040 00000000000000200002200000008000008000000010000003000000000040000000210000000004000000000000100000000001000000000020000040400040 -00000100000000200002200000008000008000000010002003000000000040000008210000000004000000000000101000200001000000000020000040400040 -00000100000000200002200000008000808000000010002003000000000040001008210000000004000000000000101000200001000020000020000040400040 +00000100000000200002200000008000008000000010002003000000000040000000210000000004000000000000101000200001000000000020000040400044 +00000100000000204002200000008000808000000010002003000000000040001000210000000004000000000000101000200001000000000020000040400044 962 O(C1=CC=C(/[N+](/[O-])=N/C2=CC=C(OC)C=C2)C=C1)C -00000000000400000000000000000000000000000000000400020000000000000300000000000000006000000002000000000000000000000008080000000000 -00000010400400000000000000000000000000000000000480020000002000020300080000000000006002400002000400000000040000000008080010000000 -0000001040040000010000000000004000000000000000248002000000a000020300080001000040006002400002000400400000054000000008080010000000 -0000009040050000010000000000004000000040100000248002000000a000020300080001000040006002410016000400400000054000000008080010000000 +00000000000400000000000000000000000000000000000400020000080000000300000000000000006000000002000000000000000000000008000000000000 +000000100004000000000000000000000000000000000006a0020000082010000300000000000000006002400002000400008000000000000008880000000000 +000000300004010000000000000000000800000001100026a0020000082010000300000000000000006002400002000400408000004000000008880000000200 +000000300004010000000000000000000800104001100026a0020000082010020340000000000008006002400002000440408000004000100008880000000200 963 ClC1=C(O)C(C)=CC(Cl)=C1 00000000000000000000000000000040000000000200000000000004000000000000000000000000000000000000000400002000000001000400000000008000 -000000000002002010000000000000c0000000000200000000080004000000000000000000000000000000000000000400002010000001000400000000008000 -000000000002002010000000000000c0000000000200000000080004400080000000000010000000000000000200000400002010000001000400008000008000 -000000000002002010000000000000c0000000000200000000080004400080000000000010000000000000000200000400002010000001000400008000008000 +000000000000000010000000000000c0000000000200000000080004000000000000000000000000000000000000000400002010000001000400100000028000 +000000000000000010000000000000c0200000080210000000080004000000000010000000000000000000000000200400002010000001000400100000028000 +000000000000000010000000000000c0200000080210000000080004000000000010000000000000000000000000200400002010000001000400100000028000 964 [Si](CCCNCC1OC=CC=1)(CC)(CC)CC -00000000800002040000000000000000000000000010208000000000000440000000008000000000004004000002000000000000000000000000000000000000 -000000008000020400000000004000000000000000126080000000000004d0000000009000800008004004100002000000080020000000200000000000000000 -010000008000020400000000004000080200000000126081001000400004d0011000009000800008004004100002020000080020000000200000000000000000 -010000408000220400000000004000080200000100926081001000400004d0011000009000800008004004100002020000080020000400200000000000800000 +00000000800002000000000000000010000000000810208000000000000440000000000000000000004004000002000000000000000000000000000000000000 +01000000800006000000004000400010000000000812228000000000000440000000001000804000004004100012000000000000000000200000000000000000 +01000000800086000000004000401018000000800812228128000000100440000000001000804000004004100012000008000000000000200000000000000000 +81000000800086000000004000401018000000800812228128000000100440000000001020804000004004100012000018000000009000200000000000000000 965 [Ca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d00408000060110082010000920110800000400201000000000000000000000000000000000010 966 ClC1=CC=C(/N=N/C2=CC=C(Cl)C=C2)C=C1 00000000000000000000000000000000000080000000000000000000000000000000000000000000004000000002000000002000000000000008000000008000 0000000000000000000000000000000000008000000000010000000000100000000000000000000000400040000a000400002000400000000008080000008000 -000000000802000020000000000000000000a000000000010000000000100000000002000000000000400040000a000400002000400000000008080000008000 -000000000802000020000000000000000000a000080000010000000000100000000002000000000000400040010a200400002000400000000008080000008000 +000000000802000010000000000000000000a000000000010000000000100000000002000000000000400040000a000400002000400000000008080000008000 +000000000802000010000000000000000000a000080000010000000000100000000002000000000000400040010a200400002000400000000008080000008000 967 N(/C(=N/C)/N)C#N -00000000040000000000000000080000000000001000000000008000000000000000000000000000000001000000000000000000000000000008000040000000 -00000000040000000000000000180100000000001000000000008000000000000000000000000010000001000000000000000000000000000008000040000200 -00000000040000000000000000180100000000001000000000008000000000000000000000000010000001000000000000000000080000000008000040000200 -00000000040000000000000000180100000000001000000000008000000000000000000000000010000001000000000000000000080000000008000040000200 +00000000040000000000000000080000400000001000000000008000000000000000000000000000000001000000000000000000000000000000000040000000 +00000020040000000000000000080000400000001000000000008000000000000000000000000010000001000000000000000040001000000000000040000000 +00000020040000000400000000080000400000001000000000008000000000000000000000000010000001000000000000000040001000000000000040000000 +00000020040000000400000000080000400000001000000000008000000000000000000000000010000001000000000000000040001000000000000040000000 968 ClC(F)C 00000000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000020002000000000000000000080000000 @@ -5809,27 +5809,27 @@ Cl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c0000000000000000000020000000000000000000000800000010000000000000000000100000000018000400000000000000 -000000000000000000000000000c0000000000000000000020000080000000020000000880001010000001000000000100100000000018000404000000000000 -000000000000100000000000000c0000000000000000000020000080000000820000000880001010000001000002004500100000010018000404000000000000 -000000000000100000000000000c0000000000000000004020000080000000820000000880001010000001000002104500100001010018000404000000000000 +000000040000000000000000000c0000000000000000000000000000000000000000000800000010000000000000000000000000000018000400000100000000 +000000040000000000000000000c0400800000000000000000000200000000000000002800020010000000000000200000040000000018000400000100000000 +000000140000000000000000000c0400800000000000000200000200800100000000002800020010000000000000200008040000000018000402000100000000 +000000140000000000000000000c0400800000000000000200010200800100000000002800020010000800000000200008040000000018001402000100000000 971 OCC(=CCNC1=NC=NC2N=CNC1=2)C -00000000000000000000000000002000400202000008001100000000000000004000000000000000000000100000000002000004000040000020000010000020 -20405000000000000000000000002000400202000208001100000080000000004000000000000000000000b000000000020024040000e00020200000100000a0 -20405000000000000000000008002000400242000608001100000080000080004000000000081020000000b000010000020024040000e00020208000d00000a0 -20405000000000000000000008012001400242000608081100000080040080004000008010081020020000b000010000020024040000e00020208000d00000a0 +0000000080000800000000000000a000400202000000000100000000000000004000000000000000000000108000000002000004000000000020000000000020 +2040400080000800000000000000a000400202100100000100000080000000004000000000000020000000908000040082000404000010000020080000000020 +2040c00080000800000200000000a000400202140500004100000080000000404000000000000020010000908000040082000485008010000021080008000020 +2040c00080000800400200000400a000400202140500084100000080000000404001000000000020010000908000140082000485008018000121080008000020 972 BrCCC1CCCCC1 -00000000000000000000000000000000000000800100000000000000000000000080000000000000080000000000020000000000000000000000002000000000 -00000000000000000000000400000010000000800100000000000000000080000080040000004000080000000000020000000000000000000000002000000000 -00000000000000000000000400000050000000800100000000040000000080000080040010004008080000000000020000001000000000000000002000000000 -00000000000000000000000400000050000000800100000000040000000080000080040010004008080000000000020000001000000000000000002000000000 +00000000000000000000000000000000000000800100000000000000001010000080000000000000000000000000000000000000000000000000002000000000 +00000000000000000000000004000010000000800100000040000000001012000080010000000000000000000000000000000000000000000000002000000000 +00000000000000000000000004000010000000800102000040002008001012000080010000000200000000000000000000000000000000000000006000000000 +00000000000000000000000004000010000000800102000040002008001012000080010000000200000000000000000000000000000000000000006000000000 973 O(C(C)(C)C)C(=O)C=C 80004000000040000000000000008000000000000000000000000000000000002000000000000010000000000000000000000000000000000010000000000000 @@ -5838,202 +5838,202 @@ O(C(C)(C)C)C(=O)C=C 80004020000440000000000000008000000000000000000000000000000000002000000000000010000004000000002000000000000000000010000000000000 974 O=C1N(CCN(C)C)C2C(=CC=CC=2)N(C)C2=C1C=C(OC)C=C2 -0000000000040000000002000a000800000000000000000000801000000100000100000000000000007000000202000000000000000001000028000000000000 -0000001000060040000002000a0008000080000000020000018010000101020a0100000044000000007002000202004000000000000109400028000000000000 -0000001000060040000802000a00082000800110000a00010180100011010a2a0102200444000200007002000206004000000040000109400028000080000000 -4000001000060040200802000a00082000800110000a40010b80104011010a2a0102208444000200007002000206004000000040200109500028400080000000 +00080008000400000000020012000800000000080008000000001000000000000100000000000000007000000202000000000000000001000008000000000000 +00280018000400200200021112000800000000080008001001009000000000080100000000000000007200004202000000008000000009060008000000000000 +0128011800060020420002111b400800000000080008001201009800000000080100010000000011407200004206000000008000000009060008004000000000 +01a8013800060020430002111b404800000000080088801205009800002000080100010040000011407200004206000000008000000009060108004000000080 975 O=C1N(CCN2CCCC2)C(C)=CC(C)=CC1C -00000000000000800000000000000002000000080600000000009000000000000480000010000000001000000000000000000000000001000020000000000400 -00000000000000800000100040008402000000080600000000009000000004400480400011000080001000000000000000000000000801000020000000000400 -0080000000100080000010004000840200000008060000000000d000000014400480400051000080001000003000000000000020000801000020004009400400 -0080002000108080000010004000840200000008060000000000d04000001440048040005100008000100040300000000000002000080100002000400d400400 +00000008000000800000000000000002000000080608100000008000000000000080000010000000001000000000000000000000000001000000000000000400 +00000008020000800000000000410042000000080608100200009000000004004080000010000080201400000000000000000000000081000000000000000400 +0400040c020000800018000000410042000000080608101200009000000004004080000010000080201404000000000000000a00000081080000000000000400 +0400040c020000800018000400410042000000080608101200009000008004804280000010000080201404001000000000000a00000081080001000200000400 976 C1(CCCCC1)CCCC -00000000000000000000000000000000000000800010000000000000000040000080010000000000080000000000020000000000000000000000000000000000 -000000000000000200000000000000100000008000100000000000000000e0000080010000004000080000000000020000000000000000000100002000000000 -000000000000000200000000000000100000008002100000000400000000e0000080010010004008080000000000020002000010000000000100002000000000 -000000000000000200000000000000100000008002100000000400000000e0000080010010004008080000000000220002000010000000000100002000000000 +00000000000000000000000000000000000000800010000000000000001050000080010000000000000000000000000000000000000000000000000000000000 +00000000000000000000000004000010000000800010000040000004001070000080010000000000000000000000000000000000000000008000000000000000 +00000020000000000000020004000010000000800012000040000004001070000080010000020200000000000000000000000000000000008000004000000000 +00000020000000000000020004000010000000800012000040000004001070000080010000020200000000000000000004000000000000008000004000000000 977 OC1=C(CC)C=CC(C)=C1 00000000000000800000000000000000000200000210001000000000000000000000000000000000200000000000000000000000000001000408000000000000 -00000000040004800000000000000000100200000210001000000000000000000040100000000000200000000000000010000000000001000408000000000004 -00000000040004800000000000000000100200008211001000000000000400000040100000000000200000000000000010100000000001000408010000000004 -00000000040004800000000000000000100200008211001000000000000400000040100000000000200000000000000010100000000001000408010000000004 +00000000040004800000002000000000100200000210001000000000000000000040100000000000200000000000000010000000000001000408000000000000 +00000000040014800000002000000000100200008211001000000000000400000040100000000800200000000000000010000000000001000408000000000000 +00000000040014800000002000000000100200008211001000000000000400000040100000000800200000000000000010000000000001000408000000000000 978 Cl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c02010000000020000000000000000000010000 +01000000800020000200080000008003000000000000800001020008000000000000000004000002005000000c02010000000020000000000000000000010000 979 O1CCN(C(=O)C2=CC(OC)=C(OC(OCC)=O)C(OC)=C2)CC1 -0000000020040200000000000300001000200000001000000000000000c000104500000000000410000000000000000040000000000001000000000000000000 -4200000030040200000008000300001000200000001800000440000040c040904520000020000410000000800000001040000000408001000020000000000000 -4200000030840200000008000304001020200020001a00000440080040c040904520400022000410000000800002001040080001488001000020000004000000 -4200000030840208000008001304001020200120001a00000448080040c0409045204010220004100000018000020010c0080001488001000020000004004000 +0000000000040208000000000000000000a00000001010000000000000c000100100000000000410000004000000000040001000008001000000000000000000 +0000100000040208000000000000000400b00200001010000040000200c000900100040000000430000804100000081040001004008101000000000000800002 +0000100008040208000000000000001400b00200001110080058004200c010900100040100010430000804100400081044201004008101000000000000a00002 +0000100008040208020000000000801400b00200001110080058004200c010900100040100810430000806102500081044241004008101000000001000a00002 980 O1C(CCCCCC)OCC1CO -00000020000000000000000000000000000000000010000000000000000041000000010000000040080000000000000000000000000400000020000000010000 -000000a0000000000000008000000000000004000010000000000000200061000000010008001040880000000200000000000080000400000020000010010000 -000000a0000000400000008000000000000004000050000000000000200061000000010028021040a800000002000000000000c0000500000020000010010040 -008080a0000000400020008000000000000004000050004000000000200061000000010028021040a800000002000000000000c0800500000020000010010040 +00002020000000000000000000000000000000000010000000000000001040000000010000000040000000000008000000000000000400000020000000000000 +00002028000000000000000080000000000004002010000000000020001060000000010000001050800000000208000000000000000400000020000000000200 +00022028010000000000000088002000000004002010000080000020001062000000010000021050800000000208000000000000000400000028000000000200 +00022028010000080000200088002000000004002010000080000028001062000000010000021050800000000208000000000000000400000028000000c00200 981 C1(=CC=CC=C1)C=CC=CC=CC1=CC=CC=C1 00000000000000000000000000000000000000000000000000000000000000000000000000000000004001000002000000000020400000000008000000000000 00000000000000000040004000200000000000000000000001000000000000000010000000010000004021000002200000000020400000000008000000000000 -000100000040000000c0004000200000000000000000000001000000000000000010000001010000104021000002200000000020400001000008000000004000 -000100000040000000c0004000200000000000000000200001000000000000000410000001011001104021000002200000000020400001000008000000004000 +000100000040000000c0004000200000000000000000000001000002000000000010000001010000104021000002200000000020400000000008000000004000 +000100000040000000c0004000200000000000000000200001008002000000000010000001011000104021000002200000200020400000000008000000004000 982 O(C(=O)CCCCCCCC)C -00000000000400000000000000008000000001000010000000000000000041000000010000000010000000000000000000000000000000000000000000000000 -00001000000400000000000001008000000001000010000000000000010061000000010000000010800000000200000000000000000008000000000000000000 -00001000000400000000000001028001000001000010000100800000010461000000010000020110800000000200000000000000000008000000000000000000 -00001000000400000100000001028001000001000010000100800000010461800800010000020110800008000200000000000000000108000000000000000000 +00000000000400000000000000008000000000000010000000000008000041000000010000000010000000000000000000000000000000000000000000000000 +00000000000400000000040000008000000000000810000000000008000061000000010000100010800000000200000000000000000000000800000000000000 +00000000000400000000040000228000000000000810000000a00008000061000000010000120051800000000200000000000000000000000800000000000000 +00000000000400000000040000228000400000000810000000e00008000061000000010008120051800000002300000000000000000000000800000000000000 983 O(C1=CC=C(CC(NN)C)C=C1)C 00000000000400000000000000020000000002000000000000004000000000000100000000000000206000000000000000000000000000000008000000000010 -0004001004040000000004000002000000000a000000000000004000800000020100000000000000206002400200000000000000000000000008000000000010 -0004001004040000000004000002002000000a000000000000004000800000020100000002000040206002400280000000000000000040000008000000000050 -0004009004040000000004000002002000000a000000000000804000800008020100000002000040206002400280000000000000000040000008000000020050 +0004001004040000000004000002000000000a000000000000004000800000000100000000000000206002400200000000008000000000000008000000000010 +0004001004040000000004000002002008000a000000000000004000800000000100000002000000206002400280000000008000000040000008000000000050 +0004001004040000000004000002002008000a000000000000804000800000000100000002000000206002400280000000008000000040000008000000428050 984 [Cl-].O1C(C[NH2+]CCCOCCOC)COC2C1=CC=CC=2 -00000020000400000000000080121000000000000000000000000000000049000000008000000000014000000012000080000000000000000020000000000000 -000448200004100000000000809210000004000000020200010000000000490000000080000000008140200000ba000080000202000000000020000000000000 -000448228004100000000000809210008414005000020600090080000000490080000084000100008140204000fa000080000202000000100020000000008000 -080448228004100000000000809210008454005000031600090080000000490080000084000100008140284000fa010080000202000008300028000000108000 +0000202000040000000000000012100000000000000000000000000000004800000000000000000000400000001a000080001000000000000020000000000000 +0000202800241000000000080012140000000000000000000100100000004800000000000000000080c0200000bb001080401002000000000020000000000100 +00002028002410000100000c0012141080300140000000000100100000004800000000050020000080c0200000bb401180421002000000000022000000000100 +08002028002410000110000c0012141080300160000000000100100000004900000000050220000280c0200000bb401180521002000008000022000000090100 985 [C@@H]1(C[C@H](C)CC1)C -00000000000000000000000000000000000000000400000080000000000000000000000000000000000080000000020000000000000000000000000000000000 -00000000000000000000000000000000000000000400000080000100010000000000000000000000000080000100020000000000000000000000000000000000 -00000000000000000000000000000000000000000400000080000100010000000000000000000000000080000100020000000000000000000000000000040000 -00000000000000000000000000000000000000000400000080000100010000000000000000000000000080000100020000000000000000000000000000040000 +00000000000000000000000000000000000000000400000080000000000010000000000000000000000080000000000000000000000000000000000000000000 +00000000040000000000000000000000000000000400000080000000090010000000000000000000000080000000000000000000000000000000000000000000 +00000000040000000000080000000000000000000400000080000000090010000000000000000000000080000000000000000000000000000000000000000000 +00000000040000000000080000000000000000000400000080000000090010000000000000000000000080000000000000000000000000000000000000000000 986 ClC1C=C2NC(NS(=O)(=O)C2=CC=1S(=O)(=O)N)CSCC(F)(F)F -00000000000110000000000000008000800044000000004000008000000000000000200000100000008000200000010c00000000000001000000000200408000 -40400000000110000000000020008001a0004400000000400000a00000800010400020000010000020c000200000050c4000000000000100000c000200408000 -44400000080110000000000020008001a0204400000000400000a00400800010400030000010000220c000680004050e4000000000000100010c040200408800 -444000000c0110800000000020008001a0204400200000400000e00400800010400030000010800220c001680404050e4000000000000100010c040200408800 +00000000080110000000008000008000800046000000004000000000000000000000200000100000000000200000000c00000000000001000000000200408000 +000000000821100000000080000080008040c60000000040020000080080000040002000001000002a0000200000000c40000000000001100004000200408000 +000400010821100200000080000080008040c60000000040020000880880000040022000041000002a0000600000000e40000000000001100204000200408401 +000480010821180200000080020080008040c60000000040020010880880000040022000041040002a0000600004000e40000200000001100204000200408441 987 O1CCOCOCC1 00000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000000040000000004000000000000000000000 00000000000000000000000000000000002400000000000000400000000000000000000000000000000000200000000040000000004000000000000000800000 -00000000000000000000000000000000002400000001000000400400000000020000000000000000000000200000000040008000004000000000001000800000 -00000000000000000000000000000000002400000001000000400400000000020000000000000000000800200000000040008000004000000000001000800000 +00000000000000000000000000000000002400000000000010400000000000020000000000000000000000200080000040008000004000000000001000800000 +00000000000000000000000000000000002400000000000010400000000000020000000000000000000800200080000040008000004000000000001000800000 988 ClC1=C(C(=O)N)C(Cl)=C(Cl)C(Cl)=C1C(=O)N 00000000040000000000000000000000000000000001100000000000000000000000000000000010000000200000000000000000000000000000000000008000 00000000040000000000000000000000000000000201180001000000000000000001100000000010000000200000000000000800000000000000000000008000 -00000000040000000000004000001000000000000201180001000000008000000001100000000010000000200000000000004802000000000000800000008000 -00040000040000000000004000001000000000000201180801000000008000000001100000000010000000200000000000004802000000000010800000008000 +00000000040000000000004000001000000000000201180001000000000000000001100000000010000000200000000000084802000000000000800000008000 +00040000040000000000004000001000000000000201180001000000000000000001100000000010000000300000000000084802000000000010800000008000 989 Cl.OC(C1CCNCC1)(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000004000000000201000000000004000000400000000000000000000000000000004000002002020000000001000000000008000000000000 -00000000000000000004004001100201000000002004000001400404000000000000100000000000004000002002020000000001002000000008000000000080 -00000000000000080084004001100201000004042004008001400404000000000100100000000000004000002802020200000001002000000088000000000080 -00000000000000080084004001100201000084042004008001400404000100000100100000000000004000002802020200000001002000000088000000080080 +00000000000000000004000000000201000000000004000000400000000010000000000000000000004000002002000000000001000000000008000000000000 +00000000008000000004004000100201000000002004000001400404000010000000100000000000004000002002000000000005000000800008000000000000 +00000000008000000084004000100201000000042004000001400c04000010000000100000001001004000002082000000800005000000800088200000000000 +00000000008000000084004000100201001000042004000001400c04000010000080100000001001004000002082000000800005000000800088201000000000 990 BrC(CC)CC 00000000000000000000000000000002400000000010000000000000000000000000000000000000000000000000000000000000200000000000000000000000 -00000000002000000000000000000002400000000010000100000000000000000000000000000000000000000000000000000000200000000000000000000000 -00000000002000000000000000000002400000000010000100000000000000000000000000000000000000000000000000000000200000000000000000000000 -00000000002000000000000000000002400000000010000100000000000000000000000000000000000000000000000000000000200000000000000000000000 +00000000002000000000000000000002400000000010000000000000000000000000000000000000000000000000000000004000200000000000000000000000 +00000000002000000000000000000002400000000010000000000000000000000000000000000000000000000000000000004000200000000000000000000000 +00000000002000000000000000000002400000000010000000000000000000000000000000000000000000000000000000004000200000000000000000000000 991 [Cl-].OC1(C(C2=CC=CC=C2)CCC2C1=CC=CC=2)C1=CC=C(OCC[NH+](CC)CC)C=C1 -01008200000000000000000000105000000000000012000000040000000002000000000000000000406001000002020000000008004100000008000000000000 -01008e1000000804000000400010500208000900001a000001040000000022004000000000000000406001640202020000000008004100200018000040800800 -01008e1000000804008082600010500a48002900001a018001040200001023005004000000000000406001660202020040000008006104200018000040800800 -01008e1000000804008082602010500a68002920001b018001040204001023045004400000000002406001660202020060000008006144200118000840800800 +00008000000000000000000000105000000000000010000000040001004010000000000000000000006041004402000000000008000100000008000000000000 +00108811000000240000004000107022000000200010040001042001004011002000000000000800006041444602002000000008000120000008000000000000 +0090881100000024008080404010702244000020021004080106214100c051006000000000000800006043444602802000001008000120000008008228000040 +0090881100100024008080404010702244020020021004080106214100c051016010000000000800006043444622802000021008800120000008008229002050 992 ClC1C2C(=CC=CC=2)C(Cl)=CC=1 00000000000000000000000000000000000000000000000000400000010000000000000000000000004000000002000000000000000000000000000000008000 -00000000000000000000000000000000008000000000000001400000010000000000000000000000204000000002000000000000000000000000000000008000 -00002004000080000000000000000000008040000000000001400000010000000000000000000000204000000002000000000000000000000000000000008000 -00002004000080000000000000000000008040000000001001400000010000000000000000000000204000000002000000000000000000000000000000008000 +00000000000000000000000000000000008000000000000001400000010000000000000000000000004000000102000000000000000000000000000000008000 +00000004000002000040000000000000008040000000000001400000010000000000000000000000004000000102000000100000000000000000000000008000 +00000204000002000040000000000000008040000000000001400000010000000000000000000000004000000102000000100000000000000000000000008000 993 ClC1=C(OC2=CC=C([N+]([O-])=O)C=C2)C=CC(Cl)=C1 -00000000000000000000000000000000000000000000000000020008800000000000000000000402006000000000000400002000000001000008080000008000 -00000010000000001000000000000040000020000000000000020308c00000000000080400000402006000400000000400002000000041040008080010008000 -00020092000000005004000000000040000020080000000000020308c000008000000804000004020060004000000004000020000000410400080a001000c400 -00020092000000005004000000200040000020080000000010020308c000028000000804000004020060104001000004000020000000410400880a001000c400 +00000000000000000000000000000000000000000000000000020008880000000000000000000402006000000000000400002000000001000008000000008000 +00000010000000001100000040000040000000000000000020020008c8001000000000040000040200e000400001000400002000000001000008000080008000 +00000018000000001104000040000040000000000000000020020008c8101000000000048000140200e00040000100040000200000000102000800008400e000 +00040018000008401104000040000040000000000000000020020008c8101000000000048000140200e00240000100240000200001000102000800008400e000 994 Cl.O(CCN1CCCC1)C1=CC=C(C2=C(C3=CC=CC=C3)CCC3=C2C=CC(OC)=C3)C=C1 -00000000000400000000000008001040000000080006000020001004000002000580000000100000006000000002000000000000000001000008000000000000 -04000410002400000000104008001440008000084006000021001004200002020580000000100048006400400002000000000000010809000019000010810000 -0404041004a40000008c104008009440008000096006000021001004201012420580000041100048006400400102000042200002010819000819000014810001 -0404041404a40480008c104008049442088000096006000021001404201012420584000241100048006400400102000042200002010819401859400014810011 +0008000040040000000000000000100000000008000c100020000004000010000180000000000010006000000402000000000000000001000008000000000000 +8008001142048000000000440000100000000108400c9002210000040800100041e0100000000010006400400482000000008000010109004008220000000000 +8008003142048001008820448000180000002188400c90022120044448001020c1e1100000000010006400480482000000008000010109084008228000800020 +800804314a048001208820448800180002402189400c90022120044448401020c1e1100000002010046400c80483000090008000010109084008228040820020 995 N1=C(C)N=C(N)N=C1C 00000000000004000000000000000000000000000200000000040000001000000000000000000002000000000000000000000000000000000000000000000000 -00000000000004000000000000000000000008000200000000040001001000000000000000200002000000000000000000000020000000080000000000000000 -00000000000004000000000080000000000008000200000000040001001000000000000000200002002000000000040000000420000000080000000000000000 -00000000000004000000000080000000000008000200000000040001001000000000000000200002002000000000040000000420000000080000000000000000 +00000000000004000000000000000040000008000200000000040001001000000000000000200002000000000000000000000020000000000000000000000000 +00000100000004000000000000000040000008000200000000040005001000000008001000200002000000000000000000000020000000000000000000000000 +00000100000004000000000000000040000008000200000000040005001000000008001000200002000000000000000000000020000000000000000000000000 996 S(P(OC(C)C)(=O)C)CC[N+](C)(C)C 00000000000000000000000004001000000002000000004000000000002000001420000000000000000000000000800000000100000000000000000000001000 -00000000000001000100000004001000000002000020006000000000002000001420800000000000800000000000800000000180000000000000000000001000 -00000000000009000100000004001000000002010020006000000000002000001420800000000000800000000000800000000180000800020010000000001000 -00000000000009000100000004001000000102210020006000000000002000001420800000000000800000000000800000000180000800060010000000001000 +00000000000001000100000004001000000002800020004000000000002000001420800000000000800000000000800000000180000000000000000000001000 +00000000000009000100000004001000000002800020004000000000002000001420800000000000800000000010800000000188000800000010000000001000 +00000000000009000100000004003000000102800020004000000000002000001420800000000000800000000010800000000188200800000010000000001000 997 FC(F)(F)C1=CC(NC2=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C2)=CC=C1 -00000200000000000000000000000000000000000000000000020008000000200000000000000002004000002002000800000000001001020008080000008000 -8000020000000001000000000000080002000000000000000002200c800000200000180004000402044400002002000800000000001041020108080000008000 -8000024000000001000200008020080002000001000040000002200c900000200100180004000402044401002082010800000000201041020108084000008000 -8280024000000001000200008020084002000041000040000002204c90000020010018000c000402044401002082010800000000201045020108084000008000 +00000200000000000000000000000000000000000000000000020008080000200000000000000002004000002002000800000000001001000008000000008000 +0000020000001080000200000000080002000000000000002002200c080000220000000004000002044400002003000800020000001001000108004000008000 +0400021000001080800200008000080042000000000000002002200c180000260000000004000002044400002403090800030000801001000108004000008000 +0400021000001080800200808000080242000000000000002002240c180000260000000804000002044400042403490800030004801001000108004000008000 998 [Cl-].O(C1=C(C(C)C)C=CC=C1C(C)C)C(=O)C[NH+](CC)CC -0000800000000000000000000210c000000002000010000000000000000000100000000000000010004000000002400000008000000000000008000040000400 -0000880000000000000000000210c000000002001030800000000000000000100420000004020011004000000002400000008000020000000018000040000400 -4000880000000000000000000210c000000002001030808000000000400000100420100004021011004008000102400000008000020000000018000040000404 -4000880000000080000000000210c000202002001030808000000000400000100420100004021011004008000102400000008000020000040018000040000404 +0000800000000000000000000010c000000002000010000000000000000200100000000000000010004000000002000000009000000000000008000040000400 +0010882000000000000000000010c000040022001030000000000000200200100000000004080010004000000002000000009000020000000008000040000402 +0210882000001200000000000010c800040022001430000000100000200200100000002004080010004000000002000000009080020200000008000040000402 +0210882000001200000008000010c800040022001430000000100000200200100000002024080010004000000002000040009080020200000008020040000402 999 FC1=CC=C(C(=O)CCCN2CCC(N3CCOCC3)(C(=O)CC)CC2)C=C1 -40000000000000000000000001000002103001080010000000001004000040400400000000000010044000000000000040000000200000000008000000000000 -40000040000000000004100041000302103001080010000000401004800052400400000000000010044010c00800400040000000200000040008000000004004 -42000040200000008004140849000302103001080010000004401004810052400400000007000010044010c0080c408040000004200000040008000001004004 -46000040202003008004141c69000302103001080010000004401004810052400400000007000010044010c0080c408040040025200000040008000001004004 +4200000000000008000000000000000210200008001810000000000c000040000000000000000010044000000000000040000000200000000008000000000000 +4200000000000008001000000000010210200208001850000040000c000042000005008000000010044412400000000040240110200000000008000002000008 +4200202220000048001000040000010210200208001850000040000c010042400005028100000210044413400000000041240110200400000008000002000008 +4200202220000048021000040000010610200208001850080040000c010042c0000702810000021004441340000000004124011024060100000800000e000008 1000 ClCCOC(=O)C(C)=C -06000008000000000000000000001000000002000000000100000000000000004000000000000010000000000000000000000000000000000000200000000000 -06000008010000080000000000011000000002000000002100000000000000004000100000000010000000000000000000000000000000000000200000000000 -0e000008010000080100000000011000000002000000002100000000000000004000100000000410000000000000000000000000000000000000200000000000 -0e000008010000080100000000011000000002000000002100000000000000004000100000000410000000000000000000000000000000000000200000000000 +04000008000000000000000000001000000002000000000100000000000000000000000000000010000004008000000000000000000000000000200000000000 +04002808000000000000000000001000000002000000000100000000008000000020100000000010000004008000000000000000000000000000200000000000 +04002808000000000000000000001000000002000000000100000000008000000220100000000010000004008000000200000000000000000000200002000000 +04002808000000000000000000001000000002000000000100000000008000000220100000000010000004008000000200000000000000000000200002000000 1001 O=C1N(CC(N2CCCC2)C)C(C)=CC(C)=CC1C -000000000000008000000000000000020000020006000000000080000010000004a0000010000000001040000000000000000000000001000020000000000400 -000000000000008000000000400084020000420006000000000092200010040004a0000011000080009040000000000000000000000001000020000000000400 -000000000010008201000000400084020000428006000000000092200010040004a0000011002080049040042000000000000000002001000820000009000400 -00000000001000a201000000400084020000428046000000000092200010040004a200003100208004904004202000000000100000200100082000000d000400 +000002080000008000000000000000020080020006001000000080000000000000a0000010000000001000000000000000000000000001000000000000000400 +0000020a0200008000000000004000420080020006005000000090000000040040a0000010000080001000000000000000000000000001010000000000000600 +0400060a0200008000000000004002c200800200060050100000900000000c0040a0000010004080001404000000000800000000400001010000000000000600 +0400060a4200008000000002004002c200800200060050100000920000000c8042a0000010004080001414000000000800000000400001010000000000000600 1002 [Cl-].[Cl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lC1C2=C(C3=C(C2)C=C(Cl)C=C3)C(Cl)=C(Cl)C=1NC(OCC)=O -00000000000002000000000008000000004000000010100020000204000000004000000000100010000000000000000000002000000009000108000000008000 -04400000000002800000000008808080204000800010100020000204004000804000020401100010000400400000000000002000080009000108000000048000 -0441000000000280000002000c808080204000900112100020800244004000804200020401100010000400400020000001002000a88009080148000000048000 -0c49000000000280000002000c808080204000900112104020800244004000804200020401100010000c004010300000018020c0a8800d080148000000048000 +00080000000002000000000200000000004000000010100020000004000000000000000000000010000004000000000000002000000009000108000000008000 +00080000400002000040000200000001004002001010100020800004004000004400000400040010000c04400000000000002000000009000108020000048000 +000a0000400002000040000200200001004002801010100020880004004008004400000400044014000c04410000080000002040001029010108020000048000 +000a0000400002000040000200200001004402801010112020880004004008004400010412046014002c0441000008008000204000102b010308120000048000 1004 ClC1=CC=C(OC2N=C(OC3=CC=C(Cl)C=C3)N=C(OC3=CC=C(Cl)C=C3)N=2)C=C1 00000000000000000000000000000000000000100000000000000000801000000000000000000000006000000000000000002000000000000008000000008000 -00000010000000000000000000000000001000100000000100000000801000000000000000000000007001400000000000002000400000040008000000008000 -00000010000000006000000000000000001000100000000104000000c01000000000000000400000007001400010000000002000400200040008000000008000 -00000010000000006000000000000000001000100000000104000040c01080000000000000c00004007001400010000000002000400200040008100000008000 +0000001000000000000000000000000000000010000000010000000080100000000000000000000000f041400000000000002000400000000008000000008000 +0000011000000000100000000000200000000010000000010000000080100000000000000040000000f041400000000100002000400000000108200000008000 +0000011000000000100800000008200000000010000000210000000080100000000000000050000000f0c1400000000100002000400000000108200000008000 1005 O(CCN1C2CCCC1CCC2)C(=O)C(O)(C1=CC=C(C)C=C1)C1=CC=CC=C1 -00000000000000800000000000001000000002000200040000001000000000004080000008000010004000002002020000000001000000002008000000000000 -000000000000008000000140000050000000820002000402010010040000000040c010000c00001000400080200342000000000104000000200a000002000000 -0000000000000080008001420000500020008304020004020100100c0800008040c014100c00801000500081200342000000000104000000204a002002000000 -0001000000000080028001420000500020008304020004020100100c0800008040c014100c00841000500081200342000000000125000021206a082002000000 +00000000000000800000000002001000000002000208000000000000080010000080000008000010004004002002000000000001000000000008000000000000 +000000000000008000020140020150000002020002080000110000040800100000c010000c00009000400480200240000000004100000000000a000000008000 +000000000000008000820140020150080002130402080400110800040800100000c014040c00009000400481200240210000004300000008004a002000008000 +000201000000008000820140028150080002130402080400110800040800100000c01c140c000090044004812002c0210000004300000028204a002000008000 1006 ClC(Cl)(Cl)C1=NC(Cl)=CC=C1 00000000000000000000000000000000000000000000000000000100001000000000000010000100004000000002000000000000000000000028000000008000 -00000000000000008000000000040080000000000000000000000100001000000000400014000100004000000002000000000000000000000028000000008420 -00000000000000008000000000040080000000000000000000000100001000000000400014000140004000004002001000040000000000000028000000008420 -00000000000000008000000000040080000000000000000000000100001000000000400014000140004000004002001000040000000000000028000000008420 +00000000000000008000000000040084000000000000000000000100001000000000400014000100004000000002000000000000000000000028000000008020 +00000000000000008000000000040084001000000000000000000100001000000000400014000100004000008002001000000000000000000028000000408020 +00000000000000008000000000040084001000000000000000000100001000000000400014000100004000008002001000000000000000000028000000408020 1007 C(CC#CCCC)C 00000000000000000000000000000000000000000010000000000000000040000000010000000004000000000000000000000000000000000000000000000000 @@ -6042,208 +6042,208 @@ C(CC#CCCC)C 00000000000000000000020010000000000004000010008000000000000060000000010000000004000000000000000000000000000000000010000000000000 1008 P([O-])([O-])([O-])=O.O1[NH+]=C(C2=CC=CC=C2)[NH+]=C1CC[NH+](CC)CC -01008000000000000000000000004048000000200018001000000000000000000020001018000000004000000002000000000004000000000008000000000000 -01008800402000000000044000004048000008200018001101010000000000000020001018000040007000000002000000000004000000010008000000000008 -0100c800402000000080044000004048000008200018001101010000200400400020201018000040007000800002080000000004000800010008000002000008 -0100c800402000008480064000004048000008200018001101011000200400400020201018000040007001800002080000000004800880010008000002010008 +00008000400000000000000000004000000000200018001000000001000800000020000010000000004800000002000000004004000000000008000000000000 +00008810400000400000004000004020000000600018001001000001000800000220000010000000005800000002000100004004000000800008200000000000 +0000881040002040008000400000402000000060011a00100120000100080000822000001000000200d800004002000100004004004010800008200200000000 +0001881040002040009000c00000402800000060011a00100120004100082000822000001000000210d800024002000100004004004010800008200200000000 1009 FC(F)(F)C1=CC2=C(NCC(=O)[N+](CCN(C)C)=C2C=C1)C1=CC=CC=C1 -00000000000000000400020009010840000000020000001000000000000100200000000008000000005000002002000800000000000001000008000010000000 -0044000000a000000400424009010840008000020004001241000000010100200000000008002050045400002002000900000000000041000009000010000000 -2044000000a020001488424009010840808000020005001261000000030100680000000008002050045404002002000b00080000000041000029000018000000 -2044004000a020001688424809010940808000020005801261000000230100680000000088102050045406002002000b01080000000041000029080018000000 +00090000400001000000020000008800200000080000000000000000000100200000000000000000005000002002000880000000000001000008000000000000 +10090000400001000200224000008804200000880000000001000000000300200020202000000010045400002002400c80000000000001000008200000200000 +10090000400021001280226000008804200000980040000005200000000300202020202000000010045400002202400c80000100008809800008200000200080 +10090000440021101280226800008804200000980050000005200200004300202020242000000010045400002202400c80000102008809c0000c200000200094 1010 O1C(C)(C)[C@H]2[C@@H](C=C(CC2)C)C2C1=CC(=CC=2O)CCCCC -0000000000800000000000008000000a800008000212000000004000000040000000010000000000204000000080020000000000000001000400000000004000 -0100010000800000000000008000000a809008002232000000104008100064000000018000001000204000000280028100001000001001000400000000004000 -0180010000800000000006008002020a80900800227240400050400810006400300001800001120020500000028402810000100000100100040000000000c000 -0180010000804000000006008002030a80900800227240400050401810006400300001800001120020500000028402850200100248110100040008000000c800 +00000000008000000000000000000002800000000210000000004000000858000000010000000000200000004080000000000000000001000420100000004000 +04000000008000004000010000100412800000000210100020404040000878000010010000000010200000004280010000008000001001000424100000004000 +04080000008000004400010000110412800000000214100020404040008878000450018000000010200200004280038000008410209001000424100000004008 +0c080200008008004400012000110412800000000214100020404840008879000451018000000010200200004280038200008410309101008424100000004008 1011 S(CCN(CC)CC)C1OC2C(=CC=CC=2)N=1 -00400000000000020000000080000000000000000010000800000000001100002400000000000000004000400002000400000000000000000000000000000000 -0040404000000002000000008000000000000000001000080100040000110000a404000000000200004000404002000400000000003008200000000100000000 -0040404000102002000000008008100000000008001000080100044000110000a404000100000200005000404002000400004000003008200000000100000080 -004040402010200200000000800c100000000008041000080100044000910000a404040100000200005000404002001400004000003008200000000100000080 +000000000000000200000000000000000000000800100008000000000010000024000000000000000040000002020004000000000000000000a0000000000000 +000000000000000200000000000018900000000800b00008010000000010000824000100000000100040000002020014000000000000000000a0000000000000 +000000000080004300000100000058900000000800b80008010040000010200824000100001000100840000002020014000000000000000002a0000000000000 +000000000080004300002100000058900000000800b8000811004000001020082400010000100010084000000202001c000000000008000002a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l-].O(CC[NH+](CC)CC)C(=O)C(OC)(C1=CC=CC=C1)C1=CC=CC=C1 -01008000000400000008000000105000000002000010000000000000000000004000000000000010004008002002000000000000000000000008000000000000 -0100880002040000000800400010500000000a000010000001000004000000004000100400000010004008002002000000000000010000000018000000000008 -0100880002040100008800400010500100000a040010000001000004000000004000100400a00010004008002042000000000000010000000018000000000008 -0100880002040100008800400010500100000e040018000001000004000000004000100402a00010004008002042000000000000010000400018000100040008 +00208000000400000008000000105000000002000010000000000001000000000000000000000010004004002002000000000000000000000008000000000000 +00208800000400000008004000105020000006000010200001000005000000000000100008000090004004002002000000000000000020000018000000000000 +00208800000400000088004000105020000006040010200001000105020040000000901008000090004004002002800000000000000020000018001000000200 +00208800000400000088004000105020000006040010200001000105020040000000901408000090004004102002800000000000000020000138001004400200 1014 ClCC[NH+]1CC2CCC(CC2)C1.[Cl-] -04000000000000000000000000100000000000000000002000000000000000000000000000000000000008000000020000000000000000000000200000088000 -04000000000010000000000000100000000040000000002800000000000000000000000000000020000008002000020000000000000000000080200000088000 -04000000000010000000000000100000000040000000002800800000000000800000000000000020000008002000021004000000200000000080200000088000 -04000000000010000000000000100000000040000002002800800000000000800000000000000020000008002000021004000000200000000080200000188000 +04000000000000000000000000100000000000000000002000000000000110000000000000000000000008000000000000000000000000000000200000008000 +04000000000000000000000000110100000040000000002000000000000110000000000000000000000008000000000000010000000010010000200000008000 +04000000000000000000000000110100000040002000042000000000000110000002000000000000000008000000000000050020000010010000200000008000 +04000000000000000000000000110100000040082004042000000000000110000002040000000000000008000000000000050020000010010000200000008000 1015 BrCCNCCCl 04000000000002000000000000000000000000000100200000000000000000000000000000000000000000000000000000000000000000000000202000000000 04000000000002000000000000000000000000000100200000000000000000000000000000000000000020402000010000000000000000000004202000000000 -44000000000002000000000000004000000000000100200000000000000000000000000000000000000020402000010000000080000000000004202000000000 -44000000000002000000000000004000000000000100200000000000000000000000000000000000000020402000010000000080000000000004202000000000 +44000000000002000000000000000000000000000100200000000000000000000000000000000000000024402000010000000080000000000004202000000000 +44000000000002000000000000000000000000000100200000000000000000000000000000000000000024402000010000000080000000000004202000000000 1016 ClC1=C(C(=O)N)C(Cl)=CC=C1 00000000040000000000000000000000000000000001000000400000000000000000000000000010004000200002000400000000000000000008000000008000 -00000000040000000000000000800020000000000201000000400000000000100000000004000010004000600002000400000000000000000008000000008000 -00000300040000010000000000800020000000000201000000400000000000100000000004000010004000600002000400000000000000004008000000008000 -00000300040000010000000000800020000000000201000000400000000200100000000004000010004000600002000400000000000000004008000000008000 +0000000004000000000000000080002000000000020100000040000000000010000000000400001000400060000200040000000000000000000c000000008000 +0000020004000001000000000080002000000000020100000040000000000010000000000400001000400060000200040000000000000000400c000000008000 +0000020004000001000000000080002000000000020100000040000000020010000000000400001000400060000200040000000000000000400c000000008000 1017 [Cl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c00000000012300000000400012004001000440120040001120040000000030000000010a0000008000008000040000000 +000080021020080002000800001080c00000002012300000000400012004001000440120040001120040000000230000000010a400000800000a200040000000 1018 NCCCCCCCCCCCCCC 00000000000000100000000000000000000000000010000000000100000040000000010000000000000000000000000000000000000000000000000000000000 00000000000000100000000000000000000000000010000000000100000060000040010001000000800000000200000000000000000000000000000000000000 -40000000000000100000000000000000000000000012000000800100000460000040010001020000800000000200000000000000000000000000000000000000 -40000000000000100000000000000000000000000012100000800100000460800040010001020001800000400200000200000000000000000000000000000000 +40000000000000100000000000200000000000000010000000800100000060000040010001020000800000000200000000000000000000000000000000000020 +40000000000000100000000000200000002000000010000000c00100000060100040010001020000800000400200000000000000000100000000000000000020 1019 ICC(OCCNS(=O)(=O)C1=CC=C(NC(=O)C)C=C1)=O -00000200000101000000000000009000000002000000200000000000000000004000000000800010004004000000000000000000000001000108000008000000 -000002800c010100000000000000900000a002000000200000100000000000004001000000801010024804400000000000000000000009000108280008000040 -000002800c010100000000001000900000a00200000030000010000000000000400500000080d01002c804400000000040000400800009000108280008000040 -000002800c010100000000001000900020a00200800030008010000000100000400500000080d01002c8044000000000c0000430800019000108280008080040 +00000200000001000000000000009000000002000000200000000000000000000000080000800010004004000000000000000000000001000108000008000000 +0020028008000100000000000000900000800200000020000000000000000000400108002080001002500400000000000000000004024100010820000a000040 +0020128089000100000000000000900100800200000020000020000000000000400108082880001002500400040800080000000004024100010820000a000040 +00201290a90001000000000000009001008002000020200000200000000000404001080c2880001002500400060800080040000004024100010820000a000040 1020 IC1C2C(=CC=CC=2)C=CC=1O -00000000000000000000000000000060000000000000000000000000010000000000000000000000204000000002000000000000000000000408000100000000 -00000000202000000000000000000064008000000000000001100000010000000000000000000000204000020002000000000000010000000408000140000000 -00000004202000000008000800000064008000000000040001100000010040000000000000000000244000020102000000000010010000010408000140000000 -000000042020000000080008000000640080000000000400011000000100400000000000000000002440000201020000000000100100000104080001c0000000 +00000000400000000000000000000020000000000000000000000000010000000000000000000000204000000002000000000000000000000408000100000000 +00000000400000000000000000000024008200000000000001000000010000000000000000000000204000001082000000000000000000000408200140002000 +00002004400000004000000000000024008200000000000021000000030000000000000000800000204000001082000801000040000000000408200140002000 +00002004400000004000000000000024008200000000001021000000030000000000000000800000204000001082000801000040000000000408200140002000 1021 C1(=C(C)C=CC=C1C)C=C -00000000100040000000000000000041000000000200000000000000000000000000000000000000004000000002000000000000000080000008000000000000 -00000000102040000020000000000041000000000600000000000000000000010040000004008000004000000002000000000000000080000008000000000000 -00000000102040000020000000000041000000000600000000000000000400010040000024008000004000000002800100000000000080000008000000000000 -00000000102040000020000000000041000000000600000000000040000400010040000024008000004000000002800100000000000080000008000000000000 +00000000100040000000000000000040000000000200000000000000000000000000000000000000004000000002000000000000000080000008000000200000 +00000000102040000000100000000040000000000210000000000000000000000040000004002000004000000002000000000000000080000008000000201000 +00000000102050000000100000000040000000000210000000000000000400000040000004002000004000000002004000000000000080000008000000201000 +00000000102050000000100000000040000000000210000000000000000400000040000004002000004000000002004000000000000080000008000004201000 1022 BrCCN(CCBr)C1=CC=C(SC(=O)C)C=C1 -00000000000000000000000004000000000002000100000000080000000100000000000000000010004000000001000000000000000000020008002100000000 -00000000010000000000000404000000000002000100000000082020004100000004000000000010004000000001000000802000000000020008022120000000 -10000000010000000000000404020000000202000100000000082020004100000004000000000010004000000001000000802000000000020008022128000000 -10000001010000000000000406020000000202000100100000082020004100000004000000000010004000000001001000802000000000020008026128000000 +00000000000000000000000000000000000012080100010000000000000000000000000000000010004000000001000000000000000000020008002100000000 +00000000010000000000000400000000000012092104010000000000000000000000000000000010004000000001000000802000000000220008002100000000 +10000000010008000000000400002000000092092104010000000000000000000000000000000410004000400001000000802000000000220008002100000000 +10000000010008000000000400002000000092093104010000000000000002000200000000000410004000400001000000802000100000220008002104000000 1023 O(CCCCC)C1=CC=CC=C1 -00000000000000000000000000001000000000000010000000000000000042000000010000000000006000000002000000000000000000000008000000000000 -00000400000000000000004000001000000000000010000021000000000062100000010000000000006000000202000000000000000000060008000000800000 -00000400000000000080004000001000000000000011000021000000000062180000010000000008006000000202000c00000000000000060008010000800000 -00000400000000000080004000001000000000000011000021010000010062180000010000040008006000020202000c00000000000000060008010000800000 +00000000000000000000000000001000000000000010000000000000000040000000010000000000006000000402000000000000000000000008000000000000 +00000001000200000000004000001000000000000010000021000000000060100000010000000000006000000602000000000000000100040008000000000000 +00000001000200000080004000001000000200000011000029000000000060100000010000000000007000000602000400000000000100144008000000000000 +00000001000200000080004000001000000200000011000029000000000060100008010000000000007000000603000400000000000900144008000000000000 1024 ClC1C2C(=CC=CC=2)C(O)=C(Cl)C=1 00000000000000000000000000000000000000000000000000400004010000000000000000000000004000000002000400000000000001000400000000008000 -00000000000000200000000000000000808000001000000001400004010000000000000000000000244000000002002400000000000001000400000000008000 -00002004000000200001000000000000808100001008000001400004010000000000000000000000244080000012002400000000000001000400400000018000 -0000200400000020000100000000000080c1000010080000014000040100000000000000000000002440c0000012002400000000000001000400400000018000 +00000000000000000000000000000000808000001000000001400004010000000000000000000000044000000102002400000000000001000400000000028000 +00000204000002200000000000000000808000001000002001400004010000000000000000000020044080002102002400000000000001000400000000028800 +000002040000022000000000000000008080000010000020014000040100400000000000000000200440c0002102002400000000000001000400000000028800 1025 BrC1C(C2=CC=CC=C2)=CC=CC=1 -00000000000000000000000000000040020020000000000000000000010000000000000000000000004000000002000000000000000000000008000000000000 -00000000002401000000084000000040028020000000000001100000010000000000000000000040004000000002000000000000000000000008000000000000 -00000004002401000080084000000040028020000000040001100000210000440000000000000040004000200002000000000000080004000008000000000000 -00000004002401000080084000000040028020000000040001100000210000440000000000000040004000200002100000000000080004000008000000000000 +00000000400000000000000000000000020020000000000000000000010000000000000000000000004000000002000000000000000000000008000000000000 +00000000400001000000084000000000028220000000000001000000010000000020000000000000004000000002000000000000000000000008200000000002 +00000004400001000080084000000000028220000000000001220000250004000020000000000000004000000002000000200000000004000008200000000002 +00000004420001000080084000000000028220000000000001220000250004000020000000000000004000000002000000200000000004000008200000000002 1026 O=C1N2N(C=C(C3C2=CC=CC=3)C2=CC=CC=C2)C(=O)C1CCCCC -00020000004000000001000000000040000000000010000000000000010040000000010000000000085000000002000000000000000000000008010000000400 -00020080007000001001004000000040008000000010000001100000010063080010018008000040085000000202000000000000000002010008010000000400 -06028084007000001091205000000040008000000110040001900020010063480010218008000040085000000206000000000000000c02010008018000000400 -06028084007000001091305000088040018002000110040001900020010063480210218008000040085020000206080000000200000c02010108018000000400 +00020040404000000000000000000000000000000010000000000000011040000000010000000000005000000202000000000000000000000008000000000400 +00020040404000001000004000000000008200800010000001000800011065081020010000000011005000000202000010000000000000010008200000000400 +00121244404000001080004000002000088200a00010000021200800011065a81020210000000011005000000206000210200000001880010008200000000400 +00121244404000001080004000002000888200a00010000021200800011065a8103021000000081100504000020600021021000000188021000c200000000400 1027 ClC1=CC2=C(C=C(Cl)C=C2)C=C1 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000002000000201000008000000008000 00000000000000000000000000000000000000000000000000000000000000000000800400000000000000400000000001002008000201000008000000008000 -00000000000000000000000000000040000000000000000000000000100000000000800400000000004000500800000001002008000201000008000000008000 -00000010000000000000000000000040000000000000000000000000100000000000800400000000004000500800000001002008000201000008000000008000 +00000000000000000000000000000040000000000000000000000000100000000000800400000000002000500800000001002008000201000008000000008000 +00000010000000000000000000000040000000000000000000000000100000000000800400000000002000500800000001002008000201000008000000008000 1028 OC1=C(C(C)(C)C)C=C(CCC(OCCCCCCCCCCCCCCCCCC)=O)C=C1C(C)(C)C -00000000000000000000000000009008000001000010000000004004000040404000010000000010000800000000000000000000000001000400000000000000 -00010000124000000000000000009008008001000010000020004004000068404000010008001010800800000a00080000001000000001400440000000000000 -00110000124102000044000000009008008001000010000020804004000468404040010088021010800800080a00480000001010000001400460000000000008 -00110000125102004044000000009408008201000010000020804425000468c06040810088021010800800480a00480200101010000001401460001000000008 +0000000000000000000000000000900000000000001000000000400c000840400000010000000010000804000000000000000000000001000400000000000000 +0020000202000000000000000010900000000000421000002000400c000a60400000010028000010800804000a00000000000000000401400400000000000000 +0020000302000000104000000030900000000004421000002480480c000a61400006010028020010800a04000a00000000000000040401400400000000100000 +00201003820000001040000000309008000100044211000024c048ac000a61540006010028020010800a04400a00008000000000040411400420000100100000 1029 [Cl-].[NH3+]CCCCCCN 00000000000000100000000000100000000000000000000000000100000040000020000000000000000010000000000000000000000000000000000000000000 00000000000000100000004000100000000000000000000000000100000040000060000001000000800010400000000000000000000000000000000000000000 -40000000000000100000004000100000000000000102000000000100400040000060000001000000800010400000000000000000000000000000000000000000 -40000000000000100000004000100000000000000106000000000100400040000060000001000000800010400000000000000000000000000000000000000000 +40000000000000100000004000100000000000000100000000000100000040000060200001000000800010400000000000000000000000000000000000000020 +40000000000000100000004000100000000000000100000000000100000040000060200001000000800010400000000000000000000008000000000000000020 1030 ClC1=CC=C(/N=C/N(C)C)C=C1 0000000000000000000002000000000000000000000000000000000100000000000000000000000008400000000200000000200000000000000c000000008000 0000000000000000000002000000000000000000000000010000000108000000000800000000000008400048040200040000200040000000000c080000008000 -0000000000000040200002000000000000002000000080010000000108000000000800000000000008400048040200040000200040000000002c080001008000 -0000000000000140202002000000000000002000000080010000000108001000000800000000000008400048040200040000200040000000002c080001008000 +0000000000000040100002000000000000002000000080010000000108000000000800000000000008400048040200040000200040000000002c080001008000 +0000000000000140102002000000000000002000000080010000000108001000000800000000000008400048040200040000200040000000002c080001008000 1031 OC1(C2C(=CC=CC=2)C2C1=CC=CC=2)C#CCN(CC)CC -00080000000000020000000000000000000000000010000800040000010100000000000000000004004000000002000000000000000100000000000000020000 -04080000000000020000000000000842008000000010000801040000010140000004000000000004005081000002000000000000000100000000000000020000 -0408000400001002000080000000084200800180001000080104000105014000000400000000000400d081000002000040000000000100000000002000020000 -0408000400001002000080000000084200800180001000080104000105014000002400000000000400d081000002004040000100200100000100002000020000 +00000000000000020000000000000000000000000010000800140000010000000004000000000004004000000002000000000000000100000000000000020000 +000040040800000200400000008000c2008000080010000801140000010000000004000000000004004000000002000000000000000100000000000000020000 +000040040800000200408010008000c600800008001200080114000001000004000400200000000400c000000002000000000000000100002000000000020010 +000050040801000200408010088000c600800008001204080114000001000004000400200000000400c000000002180000000000000100002000000000020010 1032 O(CC=C)C(=O)N -00008000040044000000000000000000000000000000000000000000000000084000000000000010000000000000000000000000000000000000000000000000 -00008000040044000000000000000000000000004000000000000500000000284000000000000010000000000000000000000000000000000000000000000000 -00008000040044000000000000000000000000004000000000000500000000284000000000000010008000000000000000000000000000000000000000000000 -00008000040044000000000000000000000000004000000000000500000000284000000000000010008000000000000000000000000000000000000000000000 +00008000040044000000000000000000000000000000000000000000000000080000000000000010000004000000000000000000000000000000000000000000 +00008000040044000000000000000000000000004000000000000000008200080000000000000010000004000400000000000000000000000000000000000000 +00008000040044000000000000000000000000004000000000000000008200080000000000000010000004000400000000000000000000000000000200000000 +00008000040044000000000000000000000000004000000000000000008200080000000000000010000004000400000000000000000000000000000200000000 1033 OC(=O)C(O)=O.N(N)C(C1=CC=CC=C1)C -00000100000000000000000000000000000002000020000000000000000000000000000000000010204000000002000000000100000004000008000000000010 -00000100000000000000004000000080000002000028000001000000000000000000000000000090204000000002040000000100040004000008000000000010 -000001000000000000800040000800800000020000280000090000000000000000000001000000d0204000000002040000000100040004000008000000000010 -000001000000000000800040000800800000020000280000090000000000000000000001000000d0204000000002040000000100040004000008000000000010 +00000000000000000000000000000000000002000020000000000000000000000800000000000010204000000002000000100000000004000008000000000010 +00000000010000000008004000000000000002000020040001000000000000000800000000000010204000000002000000100000000004000008000008080010 +00000000010000000088004000000000000002000020040001001000000000000800000000000010204000000002000000100200000004000008000009080018 +00000000010000000088004000000000000002000020040001001000000000000800000000000010204000000002000000100200000004000008000009080018 1034 O(C1=C(O)C(C2C(O)=C(OC)C=C(C(O)=O)C=2)=CC(C(O)=O)=C1)C -00000000000400000000000001000000000000010000000000000004010000000100000000000410000000000000000000000000000005000400000000000000 -00000080000400000000001081000000000000010000000000000004010200000100000000000410000008000000001000020000000005000420000000000000 -00000080000400000000001081000000000001010000800010000004010200000100000000000410000008000400001000060000000005000420000000000000 -00002080000400000000001081000000000001010000800010000004010202000100000000000410000008000400001000060000000105000420000000000000 +00000000000400080000000000000000000000010000000000000004010000000100000000000410000000000000000000000000000005000400000000000000 +00000080000400080000001000000000000000010000000000000004010200000100000002000410000000000000001008000000000125000400000000000000 +00000080000420080000001004000000000000010000000010000004010200020100000002000410000000000000001008000000001125000400000040000000 +00000080000420080008001004040000000000010000000010000004010200020100000002040410000002000000001008000000001125000400000040000020 1035 BrC1C=C(C(=O)C)C=CC=1 -00000000020008000000000001000000000022000000000000000000000000000000000000000010004000000002000000000000000001000008000000000000 -00000000020008000000000001000000200022000001000000000000000000000000000004000010004000010002000000000400000001000008000004000000 -00000000020008000000100401000000200022000001800000000000000000000000000004000010004000010002000000000400000001000008000804000000 -00000000020008000000100401000000200022000001800000000000000000000000000004000010004000010002000000000400000001000008000804000000 +00000000020008080000000000000000000022000000000000000000000000000000000000000010004000000002000000000000000001000008000000000000 +00000000020008080000000000000000000022000001000000000000008000000200000004000010004000000002000000000100000001000008000004000000 +00000000020008080200000000000000000022000001800000000000008000000200000004000010004000002002000000000100000001000008000004000800 +00000000020008080200000000000000000022000001800000000000008000000200000004000010004000002002000000000100000001000008000004000800 1036 ClC1=C(NC(OC(C)C)=O)C=CC(Cl)=C1 00000000000000000000000000000000000002000000000000000000002000000000000000000010000000000000000400002000000019000108000000008000 -00000000000000001000000000000000020003000000000000000000002000000000000400000252000000440000000400002000000019000108000004008000 -0000000000000000102200000200000002000300000000080000000000200000000800040000025204000044000000040000200000001900010800000400c080 -00010000000000001022000002000000020003040000000800000000002002000008000400000252040000c4000000040000200000001900010800000400c080 +00000010000000001000000000000000020003000000000000000000002000002000000400000252000000400000000400002000000019000108000000008000 +0000001008000000102000000000000002000300000000000008100100a00000200000040000025204000040000000040000200000001900010800000000a000 +0080001008000000102000000000000002000300000000000008100100a08000200800040000025204000040000000040000200000001900030800000000a000 1037 N(C1=CC=C(C(C2=CC=C(NC3=CC=CC=C3)C=C2)=C2C=CC(=NC3=CC=CC=C3)C=C2)C=C1)C1=CC=CC=C1 |t:20,24| -00000200000000000000000001000000000000000000000000400000010000000000000000000000004000000002080000000002001000000008000000000000 -00008282080000000000004801000a00000000000000020001400000010000000000800100100000004000004002090000000003001000240108000010000000 -00208282080000000080004801000a00050002000008020001400003010000000000804100100200004000004402092000100003001000240188008010080004 -00608282080000000080204921004a00450002080008020001400003014000000200c04100100200004000004402092000100003001000340188008010080004 +00000200000000080000000000000000000000000000000000400000010000000000000000000000004000000002080000000002001000000008000000000000 +00008282080000080010004800000800000040000000000001400000010000000000800110100000004002000002090000000003001000200108000010000000 +00008282080000080090004800000800040040000020000001400001010040400000800110100200004002000006092000000283001004208188008010480000 +004083820800000801d000c800005800040040080020000001400011010040400000800110100200004002000006092000000283001004208188008010680800 1038 ClCCCCCCCl 04000000000000000000000000000000000000000000000000000000000040000000000000000000000000000000000000000000000000000000200000000000 04000000400000000000000000000000000000000000000000000000000040000000000000000000800000000000000000004000000000000000200000000000 -04000000400000000000000000000000000000000000100000000000000040000000000000000000800000000000000000004000008000000000200000000000 -04000000400000000000000000000000000000000000100000000000000040000000000000000000800000000000000000004000008000000020200000000000 +04000000400000000000000000000000000001000000000000000000000040000000000000000000800000000000000000004000000000000800200000000000 +04000000400000000000400000000000000001000000000000000000000040000000000000000000800000000000000000004000000000000800200000000000 1039 IC1=C(NC(=O)C)C(I)=C(C(OCC)=O)C(I)=C1NC(=O)C -00000080000003000000000000000020000002000011000000000200000000004000000000000010000000000000000000000000000000000100000100000000 -00000080000003000000000000000020010046100011000001000200000000804000000000000010004000000000000040004000000000000100200100000000 -000000800000030002000000000000a0010046100011000001000200000000804000000100000010005000008080010040004000040000000100200100000080 -100000800000030002000000000000a2010046100011000001000208000000804000000900000010005800008080010040084000040000000100300100000080 +00000000000003000000000200000020000002000011000000000000000000000000000000000010000004000000000000000000000000000100000100000000 +00000000000003000000000200000030000002000011000000000000000000000000004000200c10000804000000000800000000000000008100200100000000 +00000001000003000000000200000030000002000811000000000000000008000000024000200c10000804000000000800080000000000008100200144000000 +0000080100000b000000000200000030000002000815000040000000000008000000024000200c30010804000000000802080000000000008100200144000000 1040 O(CC(C)C)C1=CC2C(=CC=CC=2)C=C1 -00000000000000000000000000004040000002000000000000004000000002000000000000000000006000000002000000000000000001000008000000000000 -00000410002000000000000060005040000002000000000001004000000002000000000000000000006000000002000000000200010001000008001000000000 -00000c10002000000000000060005040000002000000200001004000000002000801000000000010006000000102800000002200010001800008001000000001 -00000c10002000000400000060085040000002000000200001004000000002000801000000000011006000000102900000002200010001800008001000000001 +00000000400000000000000000004000000002000000000000000000000000000000000000000000006000000402000000000000000001000008000000000010 +00040010400000000000000100004000000002000000000001000000000000000000000000000000006000000482080000000040000801010008210000000010 +00042010400008000100000100004000000002000000000009000000000004000040000000800200006000080482080000000040000801010008210000000010 +00042010400008000100040100004000000002000000000409000000000004000040000000800200006000080482080400040040000801030008210000000010 1041 O1C(O)=C(C(C2C(=O)C3C(=CC=CC=3)OC=2)C(OCC)=O)C(=O)C2C1=CC=CC=2 -00000000000002000000000080020000000000000010000000000000011000006000008000008210005000000002000000000000000000000400000100000400 -0044400004000200000080008002020000a000000010000001040000011000806000008000008210005000008003000080000000000000000400008100200484 -0044400404200200000088008042020080a000000a1401000114000501100080e00000808000821010500000800380008000000008400000040000a10020048c -0046402404210200000088028042020080a000000a1401000114400501102080e00800808000821010500000800382008000000008400040040000a140200c8c +00000000008002000000000000020000000000000810000000000000011000002000000000008010005004000002000000000000000000000420000100000400 +00400800048002000000000002020000008000000810000001000050011000002200000000008010245804000003201000000000040000000420000100080400 +004008150580020000000000020200100080100028100000011000500110a0002302000000408010645804000003201000000000048000000620000140080400 +0040085505800a0000000000020200100080100028100000051000500110a000230a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a0040000004000014002000100022010000100020404000408000000000000 -480000000000000000800008003000104002020200000020100004000002020010a0040000004008014002000100022010000100020404002408000000000000 -4800000008000000008000080030001040020202008000201000040000020a0010a0040080004008014002100100022010000120020404002408000000000000 +00000000000000000000000000100000000202000000000000000400000010000880000000000000004000000100002000000000000004000408000000000000 +0000000000000000000000000410001004020a000000000000002400010010001880100000000000004802000100022010000000000004000408000000000000 +000000a010001080000000000410001004020a000000000000002400010010001880100000000000104902000100022010004000000004000608004000004000 +000000a010041080000000000410001004020a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c6042400100000006000080400000000008000210098000 +00102020000400000000000000000000000000000000000000000000000000000100000000000000006000000408000000000000000000000008000000000000 +00102030000400000000000000000000000000000000000000000100000000000500000000000000006002400408000000008000000100080008000000000100 +00102030000400000000000000000000080000000000000000000100000000000500000000000000006002400408000000008400000101080008000000008900 +00102030000400004000000000000008080000000000000000000100020000000500000000000000006002400408000000008400000101080008000080008900 1045 C(CCCCC)(CC)C -00000000000000000000000000000002000002000010000000000001000040000000010000000000000000010000000000000000000000000000000000000000 -02000000000000000000000000001002000002000010000000000001000060000000010000000000000000010200000000000000000000000000000000000001 -02000010000000000000000000001002000002000010000000000001000060000000010000010000002000010200000000000000000000000000000010000001 -02000010000000000000000000001002000002000010000000000001000060000000010000010000002000010200000000000000000000000004000010000001 +00000000000000000000000000000002000002000010000000000009000040000000010000000000000000000000000000000000000000000000000000000000 +00000000000000000080000000000002000002000010000000000009000060000000010000100000000000000200000000000000000000000001000000000000 +00000000400000000080000000000002000002000010000000000029000060000000010000100000000000000200000000000000000100000001000000000000 +00000000400000000080000020000002000002000010000000000029000060000000010000100000000000000200000000000000000100000001000000000000 1046 [Cd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d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c000000002004000000000000041000088000000000110 -0000040000200400008000400008104000002000200000000900000010000040000000000400004400c000000002004000000000000041000088000000000110 +00000000400004000000000000000000000000000000000000000000000000000000000000000000004000000002000000000000000001000088000000000000 +01000000400004000000004000000000000000000000000001000000000000000020000004000000004000400002004000000040000001000088200000000100 +01000000400004000080004000000000000000200000000001200000000000004020000014000000024000480002004000004040000001000088200000000110 +81000000400004000080004000000000000000200000000001200000000000004020000014000000024000480002004000004040000001000088200000000110 1049 FC1=CC=C(OCC(OCCN(C)C)=O)C=C1 -00400000000000000000020000009800000000000000000000000000000102004000000000000010046000000000000000000000200000000008000000000000 -00400410000000000000020000009901008000000000000000000000000102004000000000001010046010400002000100000800200000000808000000000000 -00400510200000000000020000009901008020000000000200000400080102004000000010001010046110400102000100000800200080000808000000000000 -0040051020000000000022000080990100a020000000000280000400080102044000000010001010046110400502020100000800200080000808000000000000 +00000000000000000000020000009800000000080000000000000000000000000000000000000010046004000400000000000000200000000008000000000010 +00100010000000000200020000009920000000080200000000000000004002000001000020000010046014400400000000000000200100000008000000000010 +00100010200000000200020004009920000000080201000000000000004002000001000030000010046014400404000000000000200110800048400000002010 +001040142000000002000a0004009920000000180201000000000000004002000001000030000010046014400404000000000000200110800048400120002010 1050 O1C(CCCCN2CCC(C3=CC=CC=C3)(C(OCC)=O)CC2)CCC1 -00000020000002000000000000000010002000080010000000001004000040004480000000000010084001000002220000000000000000000008000000010000 -000000a00010020000341040000020100020028800102000010010040000c0804480000000000050084201040002620000000001400000000008000000010000 -000000a00010020040b41044000020100020028800102003110010040018c0804480000000000050584203040006620000020001400001000008000800010000 -000000a00010020040b45064000020100020028800102083110810040018c0804482000000060050584203040006620000020001400801001008000800410000 +0000002000000200000000000000001000200008001810000000000400105000008000000000001000400500000a000000000000000000000028000000000000 +000000241000020010000040000000101020000800181000010000040050d088008000010000001840cc0500000a000009100100000000000028000000000000 +002020a41000020010800040800000101020000800181001010600040050f088108040010000001840cc0500010a000219100100000000000428000000000002 +002020a41000020010800040800001501020000800181001010600040050f088108040012000001c40cc0500050a010219100100000000000428002000000002 1051 ClC1=NC(NC2=CC=CC=C2)=NC(Cl)=N1 00000200000000000000000000000000008000000000000000000000001000000000000000000000004000000202000000000000001000000008000000008000 -000022000000000000000040000000000080000000000200010000000010000000000000000000400c4000000202000010200000001000200108000000008000 -0008220000000000008082400000000000800000000a0200010000000010000000000000000000400c4000000202002010200400001020200108000000008000 -0008220000000000008082400000010000800008000a0200010000000010001000000000000000400c4000000202002010240400001020200108000000008000 +000032000000000000000040000000000080000000000000010000000010000000000000100400400c4000000202000000000000001000200108000000008000 +000032000004080000800040000000000080000100000000010020000010000000000000100400400c4000000202402000000000001000210108000000408002 +100032000004080000800040000000100080000100000000010020000010000000000000100400400c4020000202402000000000001000210908000000408002 1052 [Sn](Cl)(CCC)(CCC)CCC 00000000000000000000800000000000000000000010000000000000000000000000010000000000000000000800000000000000000001000000000000000000 -00000000000000000000c00000000000000000000010000000000000000000000000810000000001000000000800000000000000000001000000000000000000 -00000004000000000000c00000000000000000000010000000000000000000000000810000000001000000000800000000000000000001000800000000000000 -00000004000000000000c00000000000000000000010000000000000000000000000810000000001000000000800000000000000000001000800000000000000 +00000000000000000000c00000000000000000000010000000000000000000000000010000000001000000000800000000001000000001000000000000000000 +00000000000000000000c00000000000000000000010000000000000080000000000010000000001000000000800000000001000000201000000000000000000 +00000000000000000000c00000000000000000000010000000000000080000000000010000000001000000000800000000001000000201000000000000000000 1053 N1C(CCCCC)=CC=CC=1 -00000000000000000000000080000008000000000010000000000000000040004000010000010000004000000002000000000000000000000000000000000000 -00004000000020000000000080000008000000000010000001108000000060004000010000014000004000000202000000001000000000000000000000400000 -00004000000020004400000088000008000000000050000801108000000060004000010000015000004000000202000000001000001000000000000000400000 -00004000000020004400001088000008000000000050000801108000000060004000010020015000004000000202000000001000001000000000000008400000 +00000000000000000000000080000000000000000010000000000000000840004000010000010000004000000002000000000000000000000000000000000000 +00004000000000000000008080000000000000000010000001000000000860004800010000014010004000000202000000001000000000000000000000400000 +10004000000000004400008080000000000000000010000001000000000860004800010000214010004200000202000000001008000000000000000010400000 +10004000000000004400008080000000000000000010000001000000000860004800010000214010004200000a02000000005008000000000000000010400400 1054 O=C1C2C3C4=C(C=CC=3C=C1)C=CC(=O)C4=CC=2 -80000000000000000000000000000000000000000000000020000000010000000000000000000000005000000000000000000000000200000008000000000000 -80000000000000010000000000000800000000000000000020000000010002000000800004000000005000000000000000000000000200000008000004001000 -80000000000010010001000000000800000000000000000020000000010002004008800004100000005000000000000000200000000200000008010004001000 -80000000800010010001000000000800040000080001000020000000010002004008800004100000005000000000000002200000000200000008010004001000 +00000000000000000000000000000000000000000000000020000000010000000000000000000000005000000000000000000000008200000008000000000000 +00000100000000000800000000000000000000000000000020000000010002000000800004000000005000000000000000000000008201000008000004000000 +00000100000010000800000000000000000000200000000020000000010002080008800004000000005000003000000000000010008201000008010004000000 +00000100000010000800000000000000000010280000000020000000010002080008800004000000005001003000000000000010008201010008090004000000 1055 OC(C(CCC)C)C -00000000000000000200000000000000000002000011000000000000000000000000010000000000000000010000000000000000000004000000000000000000 -00000020000000000200020000000000000002000011000000000000000000010000010000000000000080010000000000000000000004000000000000000000 -000000200000000002000200000000000000020000110000000000000000000100000100000000000000a0010000000000000000000004000000000000000000 -000000200000000002000200000000000000020000110000000000000000000100000100000000000000a0010000000000000000000004000000000000000000 +00000000000000000200000000000000000002000011000000000008000000000000010000000000000000000000000000000000000004000000000000000000 +00000000000000000200000000800000000002000011000000000008000000010000010000000000000000000000000000000000000004000000000000200000 +00000000000000000200000000800000000002000011000000000008000000010080010000000000000000000000000000000000000004000000000000200000 +00000000000000000200000000800000000002000011000000000008000000010080010000000000000000000000000000000000000004000000000000200000 1056 [As](O)([O-])(=O)C.[NH4+] 00000008000000000000000000000000000001000000000000000000000000000000000000000000000000000000010000000000000400000000000104000000 @@ -6337,165 +6337,165 @@ OC(C(CCC)C)C 1057 ClC=CC(O)=O 04000000000000000000000000000000000000000000000000000000200000000010000000000010000000000000000000000000000004000000000000000000 -04000000080000000000000000000000000000000000008000000000200000000010000000000010000000080000000000000000000004000000000000000000 -04000000080000000000000000000000000000000000008000000000200000000010000000000010000000080000000000000000000004000000000000000000 -04000000080000000000000000000000000000000000008000000000200000000010000000000010000000080000000000000000000004000000000000000000 +04000000000000000000000000000000000000000000008000000000200000000010000004000010000000080000000000000000000004000000000000000000 +04000000000000000000000000000000000000000000008000000000200000000010000004000010000000080000000000000000000004000000000000000000 +04000000000000000000000000000000000000000000008000000000200000000010000004000010000000080000000000000000000004000000000000000000 1058 ClC1=NC(NC2=CC=C([N+]([O-])=O)C=C2)=NC(Cl)=N1 -00000200000000000000000000000000008000000000000000020008001000000000000000000002004000000200000000000000001000000008080000008000 -000022800800000000000000000000000080000000000200000201080010000000000800000000420c4000000200000010200000001040000008080010008000 -000a22800800000000008200000000000080000000820204000201080010000004000800000000420c4000000200000010200000001060000008080010008000 -000a22800800020000008200000000000080000800820204000201080050001004000800000000420c4020000200000010200000001060000008080010009000 +00000200000000000000000000000000008000000000000000020008081000000000000000000002004000000200000000000000001000000008000000008000 +000032800800000000000000000000000080000000000000200200080810100000000000100400420c4000000201000000000000001000000008000080008000 +000032800804080000000000000000000080000100000000200230480810100000000000100400420c4000000201400000000000001000000008000084008002 +100032800804080000000000000002100080000100010000200230480810100000000000100400420c6000000201400000000000001000000008000084008002 1059 O=CC=CCCCCC 00000001000000000000000000000000000000000010000000000000000240000000010000000000000081000000000000000000000000000000000000000000 08000001000000000000000000000000000000000090000000000000001260000000010000000001400081000200000000000000000000000000000000000000 -08000001000000000000000000000001000000000090000000000000001660000000010000020001400081000200000000000000000000000000000000000000 -08000001000000000000000000000001000000000090000000000001001660000000010040020001400081004200000000000000000000000000000000000000 +08000001000000000000000000000001000000000090000000000000001660000000010000420001400081000200000000000000000000000000000000000000 +08000001000000000000000000000001000000000090000000000000001660000000010000420001400081004200002000000000000000000100000000000000 1060 BrC1=CC(C)=C(O)C(C)=C1 00000000100008000000000000000040000020000200000000000004000000000000000000000000000000000000000000000000000001000400000000000000 -000000001000080040000000001000c0000024000200000000000004000000000004000000000000000000000000000000000000000001000400000000000000 -080000101000080040040000001000c0000024000200000000400004000000000004000100000000000000000000000000000000000001000400000000000000 -080000101000080040040000001000c0000024000200000000400004000000000004000100000000000000000000000000000000000001000400000000000000 +000000001000080040000800000000c0000024000200000000000004000000000004000000000000000000000000000000000000000001000400000000000000 +0000001010000a0040040800000000c1000024000200000000000004000000000004000200000000000000000000000000000000000001000400000000000000 +0000001010000a0040040800000000c1000024000200000000000004000000000004000200000000000000000000000000000000000001000400000000000000 1061 C12C3=C4C=CC=C3C=CC=1C1C(C(C)=C2C=C4)=CC=CC=1 -00000000000000000000000018000040000000000200000020000000010000000000000000000000004000000002000000000000000200000008000000000000 -04000000002000000000000018010040008000000200200121003000010002000000800004400000004000000002000010000000010200000008000004000000 -24000004002000000100008018010040208000000208224521003000010003800000840004400000004000000002180010000000210200040408001004000000 -64000004002004000100028018010040208000000208224525003200010003800040840004400000805000000002180090000000210200040408001214000000 +00080000400000000000000010000000000000000200000020000000010000000000000000000000004000000002000000000000000200000008000000000000 +00080000400080000000000011000000008003000200200021022000010800100000800004000000004000000082000000000000000200000008220004000000 +04080104400080000000000011000000008403008200200023822000010a01108000800004001000004200010082000000000006200200000048320004000000 +0c08010440008000002000001100000000c403008200280023822000410e0110800080000400100200c240010082202000000006200200000048320004000000 1062 [Cl-].S1C(C2=CC=C(N(C)C)C=C2)=[N+](C)C2=C1C=C(C=C2)C -00000000000000800000020000100040000000500200000000080000000000000000000000000000004000000000020000001000000001200008800000000000 -00000000000010800000020000300040008000580200000000080020000000001044000000000300004000080000020010001000010001300008804000000000 -00000000000090800000020000300240808000580200000000081024000001001044000000000300004040880000038010821000010001300008805000000000 -00000000000090a00000020200300240808000580200000000081024000001001044000000004300004040880000038010821001010001300208815000000000 +00000010400000800000020000100000000010400200100000000000000000000000000000000000004000000000020000001000000001200008000000000000 +00400810400080800020020000100000000010402200100000000000000000001040c00000000000204000008080020010001000000001200008000000040010 +00400810400080800020020020100000000010402200104000000004000000001040c04001000000204000008082020010001000000001220008101004040010 +00400810420080800020020020100000000010402240104000008004000000001040c0400100000028400000808a020018001000008001220008101004040010 1063 O(CC)C(=O)C=CC=CC -00000000000002000000000000000000000000000010000000000000000000006000000000000010000001000000000000000000000044000000000000000000 -00000000000002000000000000000000000000000010000000000000000000806000000000000010000001008000000002440000000044000000000000200040 -00000000000012000000000000000000000000000810000000000000000000806000000000000010000001008100000002440400000044000000000080200040 -00000000000012000000000000000000000000000810000000000000000000806000000000000010000001008100000002460400000044000000000080220040 +00000000000002000000000000000000000000000010000000000000000000002000000000000010000005000000000000000000000044000000000000000000 +00000000000002400000000000000000000000000010000000000000000000002000000000000010000805010000000002440000000044000000000000000040 +00000080000002400000000000008000000000000810000000000000000000002000000000000010000805010000000006440000000044000000000080000040 +00000080000002400000000000008000000000000811000000000000008000002000000000000010000805010000000006450000000044000000000080000040 1064 ClC1=NC(N(C)C)=NC(Cl)=N1 -00000008000000000000020000000000008000000000000000000000001000000000000000000000000000000000000000001000000000000000000000008000 -00000008002000140000020000000000008000000000000000800000001000000000000000000000080000000000000000201000000000000000000000008000 -00000008012000140000020000000000008000000000000000800000001020000000000000000000080000000000000000201000000000000000080080008000 -00000008012000140000020000000000008000000000000000800000001020000000000000000000080000000000000000201000000000000000080080008000 +00000000000000000000020000000000008000000000000000000000001000000000000000000000000000000000000000401000000000000000000000008000 +00001000000000000200020004000800008000000000000000000000001000000000000000000000080000000000000000401000040000000000000000008000 +00101000000000000200020004000804008008000000000000002000001000000000000000000000080000000000000000401000050000000000000000008000 +00101000000000000200020004000804008008000000000000002000001000000000000000000000080000000000000000401000050000000000000000008000 1065 NCCCC1(CCCN)C2C(=CC=CC=2)C2C1=CC=CC=2 -00000000000000100000000000000000000000000000000000040300010040000000000000000000004000000102000000000000000000000000000000000000 -00000000000000100000000000000042008000000000000001040300010040000040000000000000044010000102000000000000000000000000010000000200 -0010000400000010000080000000004200800000000000000104030001004000004000000800000004c051000102000002000000000000200000010000000200 -0010000400000010000084000000004201800000000000000104030001084000004000000800000004c051000102000002000000000020200000010000000200 +00000000000000100000000000000000000000000000000000040300010040000000000000000000004000000002000000000000000010000000000000000000 +00000000000000100000000000000042008000000000000001050300810040000040000000000000004000000002000000008000000010000000010000000000 +0000040400000010000080010000004200800000000000000105030081005000004000000000000000c000000102000000008000000010000000014000800000 +0000140400000090800084010000004200800000000000000105030081005000004000000000000000c000000102000000008000000010000000014000800000 1066 O=C(NC1=CC=C(N/C=[N+](/C)\C)C=C1)C -00000200000001000000000000000000004002000000000000000000000000000000000000000010004000000000000000080000000040000108000000000004 -0000028008000100000000000000002020c002000040000000100000000000000000000000000010004000000000000000080000000040000108200200000004 -0000028008000100000000000000002020c002000040000000100000004000000000000004000010004000000000000040080000800440000108200201000004 -0000028018000100100000008000002020c002000040004000100000004000000008000004000010004000000000000040080000800440000108200201000004 +00000200000001000000000000000000004002000000000000000000000000000000000000000010004000400000000000080000000000000108000000000004 +0000028008000100000000000000000020c002000000200000000000000000004000000000000010004000400000000000080000000000000108200002000404 +0000028009000100000100000000000020c002000000200020000000000020004000000000000010004000400008000000080000000000000108200022000404 +0000028009000101000100080000000020c002000000200020000000000020004000000400000010004000400008000000080000000000000108200022000404 1067 [Cl-].O(C(C1=CC=CC=C1)(C1=CC=CC=C1)C(OCC[NH+](C)C)=O)CC -01000000000002000000000000101000004002000010000000000000000000004000000000000011004008002002000000000000000000000088000000000000 -0100000002000200000000400010100000400200001000000100008400000000400010040008011100400800200200000000000000000000008800000000000a -0100000002000300008000400010100000402204101000000100088400000000500010040088011140408800200200000000000000000000008800000000000a -0108000002000300008000400010100000402204101000000100088400000001500010040098031140408800200200000004000000000000008800000000000a +00200000000002000000000000101000004002000010000000000001000000000000000000000011004004002002000000000000000000000088000000000000 +08200000000002000000004000101000004002000010200001000005000800000000100008000191004004802002000000000000000000000098000020000000 +08201000000002000080004000101000004002040010200001000005000800000000900008000191004804802002020804000000000000000098001020000000 +28201000000002000080044000101000004002040010200001000005000800000000900008000191004804802002020804000000000000000098001020004000 1068 O(C1C=C2C(C=CN2)=CC=1OC)CC1=CC=CC=C1 -0000000000040000000000000000004000000000000000000000c000000002000100000000000400004000000002000000000000000001000208000010000002 -0000000000040000100000408000804120000000000000100100c000010002000100008000000400004008000002001000004080000001000308000010080002 -1008000000040000108020408000806120000000000000100100c100010022000100008400004400004008000002011001404080000801000388000010080002 -1028000000040000108020448000806120000000000000100100c100010122002100008400004400004008000002011001405484001801002388000010080002 +00100000400400000000000000000000000002000000000000004000000000000100000000000400004000008402000000000000000001000208000000000000 +0010000060040000000000400000800020000200000000008100400200000000010000000004060000c00008c402001000000800000001000308000000000040 +0010000060062000008000600000800020000200800400008100440200800000014000000004060000c20008c40200100100080000100100030c0000400000c0 +0010002060062000208000600000808020000200800400008100440200810000054000020004460009c20008c40200100100080000100100030c0000400000c0 1069 O(CCCCCCCCCC)C(=O)CCCCCCCCC(OCCCCCCCCCC)=O -00000000000000000000000000009000000001000010000000000000000040004000010000000010000000000000000000000000000000000000000000000000 -00000000000000000000000001009000000001000010000020000000010068004000010000001010800000000200000000000000000000000040000000000000 -00000000000002000040200001029001000001000010000020820000010468004040010000021010800000000200000000000000000000000060000000000000 -00000000000002000040200001029401004001000010000020820420010468814040010100021010820000400200080200000000000100002060000000000000 +00000000000000000000000000009000000000000010000000000008000040000000010000000010000004000000000000000000000000000000000000000000 +00000002000000000000040000009000000000000010000020000008000060000000010020100010800004000200000000000000000000000000000000000000 +000000020000000000400400002290000000000000100000208008080000610000000100201a0011800204000200000000000000000000000000000000000040 +00000002800020000040240000229000000000000011000028c008280000611100000100201a0011800204400300000000000000000000000000000100004040 1070 N1C2C(=CC=CC=2)C(C)=C(C)C=1C -00400000000000200000000010000000000000000200000000000000011000000000000000000000004000000002000000000000000000000000000000000000 -20400000004000200000000010000000008000000200000201000000031000001000000000000000004004000002000000000000000000200000000000000000 -20400004004000200000000014000000008080180200000201000000031000401000400000001000004004000002000000001000000000200000000040000000 -20400004004000200000000014000000008080180200000201000000031000401000400000001040004004000002000000001000000000200000000040000020 +00000000000000200000000010000000000000000200000000000000011000000000000000000000004000000202000000000000000000000000000000000000 +20000000000000200008000010000000008000000200000201000000011000001000010000000000004000000202040000000000000000000000000080000000 +20000004000000200008000010028000008000000200800201000100053000009000410000100000004000000202040000000000000000000000000080000000 +20000004000000200008000010028000028000000204800201000100053000009000410000100000004000000202040000000000000000000000000080000000 1071 OC1=C(N2N=C3C(C=CC=C3)=N2)C=C(C)C=C1 -00000000000000a00000000000000000000000000200000000840000000000000000000000000000300000000002000000000000000001000408000000000000 -00000000000000a00000000000000080000000000200000001c40100000000000040000000000000300000000002000010002000000801000408000040020000 -00040000000000a00040300400000080180000000200000001c40100000000000040001000000000300100010002000010002000000801000408000040020000 -00040000080000a20040300400000080180000000200000001c40100000000000040001000000000300100010002200010002000000809000408000040020000 +00000000000000800000000010000000000000000200000000000000000000000000000000000000300000000002040000000000000001000408000020000000 +0000000000000080000000801000000000000040020000000100000000000000004000000200000030100000200a240010000000000001000408000060000000 +0004000000080080040000801000000000000040020005000100000000002000004000010200000032100000200a240010000000002001008408000060000000 +0004000100080080040000801000000000000040020005000140000000002000004000010200000032140000200b240010000000002001008408000060000000 1072 [As](SC(=S)N(C)C)(SC(=S)N(C)C)C -00000800000000000000020000000000000000000400000000000000200000000000000000000000001000000000000010800000000000000000000000000000 -00000801000000010000020000000000000000000400000000000008200000000000000000000000801000000000000010800000000000000000000000000000 -00000801000000010000020000000000000008000400000002000008200000000000000000000000801000000000000010800010000000000000000000000000 -00000801000000010000020000000000008008000400000002000008200000000000000800000000801000000000000010800010000000000000000000000000 +00000800000000000000020000000000000000000400000400000000200000000000000000000000000000000000000010800000000000000000000000000000 +00000800000000000000022000000000100000000400000400000000200000000000000000001000000000000000000010800000000000000080000000000000 +00000800100000000000022000000000100000000400100400000000200000000000010000001000000000000000000010800000000000000080000000000000 +00000800100000000000022000000000100000000400100400000000200000000000010000001000000000000000000010800000000000000080000080000000 1073 O(CCCOC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1 -00000080000000000000000001001000000000000000000000000000000040004000000000000010004000000002000000000000000000000008000000000000 -00800080000000000000004001001000000000000000000001000008000040004000000000000010004000050002000008000000000000000048000040000000 -00800082000000000480004001001000000000000000000001000008000040024000000100080010084000050002000008000000000000000048000044000000 -00800082000000000480004001009000000000000000000001000008000040224000000100080010084060050002000008000000000000000048000054000000 +00000000000000080000000000001000000000000000000000000000000040000000000000000010004004000002000000000000000000000008000000000000 +01000002000000080000004000001000000000000000000001000000008040000000000000000010004004000002000008000000000000000008000040041000 +010000020000000800800040000010000000000000800000010000000084400000000000000000100040040001020000080000c0000000000008000040041000 +0100000200000008008000400000100002000000008000000100000000844000000008000000001000400400010200000a0000c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c00000000000008000001000004000008000000000004 +00000000000000080110000000800802000000430000000000000000000010001000001000000010004c00000000000008000001000004000008000000000004 1075 O=C(N1C=CN=C1)C -00000000100000000000000000000004000002001000000000000000000000020000000000000010000000200000000000000000000000000000000008000000 -00000000100000000000000001000004000002001000000000000000001000020000044000000010400000200000000000100000000000000000000008000000 -00000000100000000000000001000004004002001000010000000000001000020000044000000010400000200000000000100000000000000000000008000000 -00000000100000000000000001000004004002001000010000000000001000020000044000000010400000200000000000100000000000000000000008000000 +00000000100000000000000000000004000042001000000000000000000000020000000000000010000000000000000000000000000000000000000008000000 +00000000100000000000000000000004000042001000000100000000001000020000040000000010000000000000000000000000000000000000040008000000 +00000000100000000000000010000004000042001000000100000000001000020000040000000010000000000000000000000008000000000000040008000000 +00000000100000000000000010000004000042001000000100000000001000020000040000000010000000000000000000000008000000000000040008000000 1076 O=C1C2C(=C(N)C=CC=2N)C(=O)C2C1=C(N)C=CC=2N 00000000000004000000000000020000000000000000000020000000000000000000000000000000001000000000000000000000000020000008000000000000 -00000000000004000000000000021000000000000008000020080000000000000000000000000000001000004000000000000000000020000008000000000000 -00000000000004000000000000021000000000000008000020080000000000000000001000000000001400004000204000000000000020000008000000000000 -00000000000004000800000000021000000000000008000020880000000000000000001000000000001400004800204000000000000020000008000000000000 +02000000000004000000000000020000000000000008000020080000000000000000000000000000001000004000000000000000000020000008000000000000 +02000000000004000000000000020000000000000008008020088000000000000000000000000000001000004000200000000080000020000008000000000000 +02000000000004000000080000020000000000000008008020088000000200000000000000000000001000004000200000000080000028000008000000000000 1077 O(C(=O)C[N+]([O-])=O)C 00000000000400000000000000008400000100000000000000020000000001000000000000000012000000000000000000000000000000000000000000000000 -00001000000400000000000000008400000100000000000400020000000001000000040000000012400000000000000000000000000000000000000000000000 -00001000000400000000000000008400000100000000000400020000000001000000040000000012400000000000000000000000008000000000000000000000 -00001000000400000000000000008400000100000000000400020000000001000000040000000012400000000000000000000000008000000000000000000000 +00000000000400000000000000008400000100000800400400020000000001000000000000000012000000000000000000000000000000000000000000002000 +00000000000400000000000000008400000100000800400400020000000001000000000000000012000000000000000000000000000000000000000000002004 +00000000000400000000000000008400000100000800400400020000000001000000000000000012000000000000000000000000000000000000000000002004 1078 S(O)(=O)(=O)C1=CC=C(/N=N/C2=CC=C(N)C=C2)C=C1 00000000200004000000000000008000000080000000000000000000002000000000000000800000004000000002000000000000000000000088000000000000 -0000000020080400000200000002800000008000000000020000000000300000000100000080000002400000000a000400000000000000000088080001000000 -0000000028080400000200000002800000008000000000020000000000300000000112400080000002600000000a000400000000000000810088080001000000 -0000000028080400000208000002800000008000000000020000000000300000000112400080000002600000000e200400000000000000890088080001000100 +0000000020000404000200000002800000008000000000020000000000300000000100000080000002400000000a000400000000000000000088080001000000 +0000000028000404000200000002a00000008000000000020000000000300000000112400080000002600000000a000400000000000000010088080001000000 +0000000029000404000208000002a00000008000000000020000000000300000000112400080000002600000000a200400000000000000090088080001000100 1079 S(=O)(=O)(CCSP(=S)(OCC)OCC)CC 00004000000002000000000000008000000000000010000000000000000000040400000008000000000000000140000000000180000000000000000000000000 -00004000000002000000000000008400000000000010040000000200000000040430001008000100000004000140000000000180000000000000000000000000 -000040000000020000000008040084000000000080100c0000000200000000140430001008000100000004000140000000000580000000000000000000000000 -000040000000020000000008040084000000000080100c0000020200000000140430001008000100000004000140010000000580000000000008000010000000 +00004000000002000000000000008400000000000010040000000200000000440420001008000100000004000140000000000180000000000000000000000000 +00004000040002000000000804008400000000000010040000000200000000440420001008000100000004000140000000000580000400000000000000000000 +02004000040002000000000804008400000000000030040000000200000000440420001008000100000084000140000000000580008400000000000000000000 1080 O(CCCCCCC)C(=O)C=C -00000000000040000000000000001000000000000010000000000000000040006000010000000010000000000000000000000000000000000010000000000000 -00000000000440000000000000001000000000000010000020000000000060006000010000000010800000000200000000080000000000000250000000000000 -00000000000440000040000000001000120000000010040020000000000460006000010000020010800000000200000000080000000000000270000000000000 -00000000010440000040000000001001120000000010040020000000000460006000010000020010800000004200800000080000000000000270000200000000 +00000000000040000000000000001000000000000010000000000000000040002000010000000010000004000000000000000000000000000010000000000000 +00000002000440000000000000001000000000000010000020000000000060002000010000000010800004000200000010000000000008000010000000000000 +00000002000440800040000000201000000000000010000020000800000060002000010000020010800804000200000010000000000008000010000200000000 +00000002000440800040000000201000000000000010020020000800000060002000014000020010800804000200000090000000000048000010000200800000 1081 O(C(=O)[C@@](N)(CC1=CC(O)=C(O)C=C1)C)CC -80000000000002000000000000008000000002000010000000004000000000004000000000000010200000000002000000000000000001000408000000000000 -80000000060002000200000008008000080002000010000000004000000000804000080040000010200000000002000000000200001001000408000040000000 -80000000060002000200000008008000080002000010000000004000000000804000080040200010200000000002000009040202001001000408020048100001 -80000000060002000204000408008000080002000010000000004000000000804000080040200010280200000002400009040202001001000408020048100001 +80000000000002000000000000008000000002000010000000004000000000000000000000000010200004000002000000000000000001000408000000000000 +80000000042002000000000000008000000002000010000000004000800000008000080040000010200804000002000000000000001001000408800040000020 +80000000042002000000000000008080000002000010000010005000800000008000080140000010200804000042000000040000001001004428800040100020 +80000000242002000000000000008280000002000010000010005000800000008000080140100010200804000042000000040000001801004528800040100020 1082 [Cl-].O=C1[NH+](C2C(NC(OCC)=O)=CC=CC=2)C(C)=NC2C1=CC=CC=2 -00400000000002000000000000100000000000000210000000000000011800004010004000000010005000000002000008000000004008000100000000000000 -00400000040002000000040000100000008000060210000003000000011800804010034000000810005004000002000008000000084008220100000000020000 -00c0000404000a0000000400001400000880001e0210000843000000011800804010034000001812005004000802008008000800084008220100000000020080 -00c0100404400a0000000400001400000884001e0211001843002000011800804010034000001812005004000806008008000800084008220100000000020080 +00000000000002000000000000101000000000000210000000000000011000000010004000000010005004000202000008000000004008000100000000000000 +040000000c0002000048000000101000008000000210000003000000091100000410014000000810005804000202000008040000004008020100000000000000 +040004040c00020000489000001010000080000202100001430004200d1100000410014000184c10015804000202000008040040004008020101000000000000 +040004040c00423000489000001010000080800202100001430004220d1100000410014000184c10015804008203000408040040004008020101000000000000 1083 O[C@@]1([C@]2(C)[C@H]([C@H]3[C@H](CC2)[C@]2(C)[C@H](CC=C(C2)C)CC3)CC1)C -00008000000000000000000000000000a00108000200000000000004000100000000000000000000000000004080020000000000000100020000000200200000 -00008001000000000000000000000000b80108020200100004000804000900001000000000000100000040004080020000402004008100020000000200204000 -00008001200000000200002000002000b80108030200120104000804200900001000000004400100000040024090020000402004008100020850200200204000 -00008001200000000200002000082000b80308030200120184008804600900001002000004420100000140024090024000403004008100020850200200204000 +00008000001000000000000000000000800100000200000000000004000110001000000000000000200000004080000000000000000100020000000000000000 +0000800000100000000004000000000080010000020000000008000c002110001800000000001200210000004480000000520000000100020000000000011408 +0001800010108280000005000008000080010008020000008008000c002110001800000400001200210000004480040008520000010100021010000000011408 +0001800014109280000005000008010080010008030000008008000c002110001800000402001200210420004480040008520000010100821010000000151408 1084 [As](=S)C 00000000000000000000000000000000000000000000000000000000000000000100000000008000000000000000000000000000000000000000000000000020 @@ -6504,118 +6504,118 @@ O[C@@]1([C@]2(C)[C@H]([C@H]3[C@H](CC2)[C@]2(C)[C@H](CC=C(C2)C)CC3)CC1)C 00000000000000000000000000000000000000000000000000000000000000000100000000008000000000000000000000000000000000000000000000000020 1085 ClC1=C(C2=CC=CC=C2)C(Cl)=C(Cl)C(Cl)=C1Cl -00000000000000000000000000000040000000000000100020000000000000000000000000000000004000000002000000000000000000000008000000008000 -00000000002000000000004000000040000000000000100021001000000000000020100040000040004000000002000000000000000000000008000000048000 -00004000002000000080004000000040000000000040900021801200000000600020100040000040004000000002000000000000800000000008000000048000 -00204000002000000080004000000040000000004040900021801200000008600020100041000040004000000002000000000000810000000008000000048000 +00000000400000000000000000000000000000000000100020000000000000000000000000000000004000000002000000000000000000000008000000008000 +00000000400000000000004000000000000001000000100021000000000000000020100040000000004000000002000001000000000000000008200000048000 +00000000400000000080004000000000000001000060100021280200000000000020100040020000004000000002010001000000800000000008220000048000 +00200000400000200080004000000040000001000060100021280200000000000020100040020000004002000002010001000000800000000008220800048000 1086 O(C1C(O)=C(OC)C=C(C(O)=O)C=1)C1=C(OC)C=C(C(O)=O)C=C1 -00000000000400000000000001000010000000010000000000000004800000000100000000000410000000000000000000000000000005000408000000000000 -00002080000400000000000081008050000200010000000000008004800000000100000020000410000008000000001002000000000005040428000000000000 -0000388000040000000000008100805000020021000080000000800480000000012800002000041000000c000000003002000000000005040429102000000010 -00003c8100040000000000008100805000020021000080000000900480000000012800002000043400000c000000003002000080220005040429102000000010 +00000000000400080000000000000000000000010000000000000004800000000100000000000410000000000000000000000000008005000408000000000000 +000000c4000400080000000000008040000000010000000000000004800000080100000000000410000102000020001008000000008125000408000000800000 +000000c40905200c0000000000008040000000010002200800000004800000080900000000000410000102000024001008000000009125000408000000800000 +000000c40905200c0000000010008040000000010002200800000404804000080900000002002410000102003024001028000000009125400408040000800000 1087 ClC1=C(OC(=O)C[O-])C=CC(Cl)=C1.OC([NH+](C(O)C)C(O)C)C 00000000000000000000000000008000000002002000100000000000800000100000000100000410000000000000000400002000000005000008000000008000 -0000000000080000100000000000804008002200202010000000000080080010000400050000041000000040000000040000200000000d000008000000008000 -0000000000080000500400000000804008422200202010000000000080080010000500050000041000000040000000040000600000000d00000800000000c000 -0000000000080000500400000000805008422200202010000000000080080010000500250000041000000040000004040000600000000d00000800000000c000 +0000000000080000110100000000804008000200202010000000000080000018000000050000041000000040000000040000200000000d000008000000008000 +0000000000090080110500000000804008000200202010000000000080100058000000050000041000000040000000040000200800000d00000800000000a000 +0000000000090080110500000000824008000200202010000000000080100058000000050000041001000044000000040000200800000d00000800000000a000 1088 N1(CCC(C(C)C)(C2C3C(=CC=CC=3)C=CC=2)C#N)CCCCC1 -00000000000000000000000000000040000002080010000002001000010000000480000000000000004001000002000000000000040000000008000100040000 -0000200000200000000010080010045000c0020c00100000031010000100000004c0000004000040004001000002000400000000040800000008000100040000 -00002084002108000000100804100c5000c0021c20100400031410000100100004c0000004000140004001000106800400000000040800000008000500040000 -00002084002108000000100804100c5000c0025c20100410031410000100100004c000000400116000400900010680040400000004080000000c000500040000 +00000000400000000000000000000000000002080018100002000000010000008080000000000000004001000002000000000000000000000008000100040000 +000000004200000000000008000200100082020800181002030000800100000080a0000084000000004501080002000000000000800000000208200100040000 +000000044200300040080008000200100082020800181002030000800100000080a0020094c00004004501080c02000000000000800400000a09200100840000 +000000044200300140080008000200100082020800181002030000800100000080a00a8094c00004004501080c02000000000020810500000a09200100840004 1089 OC1C(C)=CC(CC2C=C(C)C(O)=C(C(O)=O)C=2)=CC=1C(O)=O -00000000000000002000000000000140000000010200000000004004000000000000000000000010000000000000000000000000000005000400000000000000 -000000000000000020000000822001c0000000010200080000004004000000000000000000000010000000008000000000000100000005000400000004000000 -0008000002000000200000008a2001c000000009420008000000400400000000000000080000001000000000800000000000010000000d000400000004000000 -0008100002000000200000008a2001c000000009420008000000600400000000000200080020001000000000800000008000010000000d000400000004000000 +00000000010000000000000000000140000000010200000000004004000000000000000000000010000000000000000000000000000005000400000000000000 +000010000100002004000000020001c0000000010200000000004004000000000000000000000010000000000000000200000100000005000402000000000000 +000010000100002004000000820001c000000001060000000000c004000000000000002000000030000000000000000210000100000045000402000000000000 +000010000100002804010000820001c400000001060000100000c004001000000000002000000030000000000000000210000100000045000402000000000000 1090 S(P(=S)(OC)OC)C(C1=CC=CC=C1)C(OCC)=O -00000000000402000000000000000000000000000010000000000000000000044000000000000210004000000102000000000100001000000008000110000000 -000000000004020000000040000000000000000000180000010000001000008440000000000002901040200001020020000001001010000000080001100000c0 -000000000004020008800040000800000000000000188000010000001000008440001000000002921040200801020020000001001010000001080101100000c0 -0000000000040200088010400008000000000000001880000100000010020084400010000000029210402018010a0020000001001010000001080101100000c0 +00000000008402000000000000000000000000000010000000000000000000040800000000000110004004000102000000000000001000000008000010000000 +00000000018402000000004000000000000000000010040001024000000000140800000000000110144804000102002000000000001000000008000010000080 +00080020018402000080004000000000000000000010040001024000000000140800000000000110144904002102002000000001001080000008000011000880 +00080020018402000080804000008000000000000010040001024000000000140800000000000110144904002102002000000001001080010008040011000880 1091 OC(=O)C1=C(C)C(C)=CC(C)=C1C 00000000100000000000000010000040000000010201000000000000000000000000000000000010000000000000000000000000000005000000000000000000 -00000004300000000000000010000040000000010201000000200020000000000000000000000010000000000020000000000000000005010000000000004000 -00000004300000000000100010000040000000010201000000200020000000000000000000000010800020000020000000000000000005010008000000004800 -00000004300000004000100010000040000000010201000000200020000000000000000000000010800020000020000000000000000005010008000000004800 +00120000300000000000000010000040000000010201000000200020000000000000000000000010000000000000000000000000000005010000001000000000 +00120000300000000000100010000040000000010201200000200030000000000020000000004010000000000000000000000000000005010000001000000000 +00120000300000000000100010000040000000010201200000200030000000000020000000004010000000000000000000000000000005010000001000000000 1092 BrC1=CC=C(NC=O)C=C1 -00000200000008000000000000000000000020000000000000000000000000000000000000000000024080000000000000000000000040000008000000000000 -00000280080008001000002004000000000020000000000000000000000000000000020000000000024080000001000000000000000040000008000200000000 -00000280080008001000002004000000000020000000000000000000000000000000020000002000024180000001000200000000000040000008008200000000 -00000280080008001000002004000000000020000000000000000000000000000000020000002000024180000001000200000000000040000008008208000000 +00000200000008000000000000000000000020000000000000000000000000000000000000000000024080400000000000000000000000000008000000000000 +00000280080008001000002000040000000020000000000000000040000000000000020000000000024080400000000000000000000000000008000002000000 +00000280080008001000102004040000000020000000000000000040000000000000020000000000024080400000100000000000000000000008000482000000 +00000280080008001000102004040000000020000000000000000040000000000000020000000000024080400000100000000000000000000008000482000800 1093 ClCC(=O)NCCNC(=O)CCl -04000000000000000000000000000000000000000000200000000000800000000000000000000010000000000000000000000000000000000088000000000000 -04000000000000000000000000000000000000000000200000000000800000000000000800000010000000000000000008000000008000000088000000000000 -04000000000000000000000040000000000000000000200000000000800000000000040800000010000000000000000008000000008000000088000000000200 -04008000000000000000000040000000000000000000200000000000800000000000040800000010000000000800000008000000008000000088000000000200 +04008000000000000000000000000000000000000000200000000000800000000000000000000010000000000000000000000000000000000080000000000000 +04008000000000000000000000000000000002000000200000000000800000000000000800000810000000000000200000000000000000000080000000000000 +04008000000000000000000000200000000002000000200000000000800000000001000800000810000000008000200000000000000000000080000000000000 +04008000000000000000000000200000000002000200200000000000800000000001000800000810000000008000200000000000000000000080010000000000 1094 OC1(CCCN2CCOCC2)C2C(=CC=CC=2)CCC2C1=CC=CC=2 -00000000000000000000000000000000002000080002000000041200000040000400000000000000404000000002020040000000000100000000000000000000 -00000000000000000004100000000002202000080002000001441200000060000400000000040000404010900002020040000000000100000000300000000000 -00010000000000000004900100000006202001080002840001441200400060000400004002040000404010900006020040000000400104000000300000042000 -00030000000000000014900100042006202001080002840005441200400060000400004002040000405010900006020058000000400104000000300000042000 +00000000000000000000000000000000002000080008100000040200000050000000000000000000004040000002020040000000000100000000000000000000 +00000000000080000000000000000002002002080008120001440200000051002000000000000000004450100002020040000100000900000080000000000000 +40000000000080008000800800400002042002080008120001440200040251002000000100080000004450100002120040000100000904010080000000000010 +40000000000080108000800800440002042002080008120101440200040251002020000100080040014450100002120040000100000904010080800000800010 1095 [I-].P(OCC[N+](C)(C)C)(OC(C)C)(OC(C)C)=O 00000004000000000000000000801000000002000000004000000000002000000020000008000000000000000000800000000000000000000000000000001000 -010000040000010000000000008010000000020000200040000000000020000000200000080000008000c0000000800000000000000040000000000000001000 -010000040004010000004000008210000080020000200040000000000020000000200000080000008000c4000000800000000000000040000000000000001000 -010000040004010000006000008210000080020000200040000000020020000000200000080000048000c4000000800000000000000040000000000000001000 +010000040000000000100000008010000000020000200040000000000020000000200000080000008000c0000000800000000000000040000000000000001000 +010000040004000000100000008218000080020000200040000000000020000000200000090000008000c0000000800000000000000040000000000000001000 +010000040004000000102000008218000080020020200040000000000020000000200000090000008000c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lCC(=O)NC1=CC=C(NC(=O)CCl)C=C1 04000200000000000000000000000000000000000000000000000000800000000000000000000010004000000000000000000000000000000188000000000000 -04000280080000008000000000000000000000000000000000100000800000000000000800000010004000000800000000000000000000000188000000000000 -04000280080000008000000000000000000000000000000000101002800000000000000800000010004000000808000000000000000000000188000001000000 -04000280080000008000000000000000000000040000000000101002800080000000000800000010004000000808000000200000000000000188000001000000 +04000280080000008000000000000000800000000000000000000000800000004000000800000010004000000000000000000000000000000188000000000000 +04000280084000008000000000000000800000080000000000000000800000004000000800000010004000000000004000000000000000000188000020000000 +04000280084000008000200000000000800000080000000000000080800100004000000800000010004000000000004000000000000000000188000020000000 1098 S(P(=S)(OC)OC)CN1N=C(OCC)SC1=O -00008000000402000000000000000000000000000050000000000080000002040000000000000000901000000100020000000100001000000000000000000000 -000080000004020000000000000000400040000000500000000420a0000402040000000000000008901000000100020000080100001400000000040000000000 -0000c0000004020000000000000000400040000800500000000420a1010402040000000000000008901400001100024000080100001400000000040000000000 -0000c0000004020000000000000000400040000800500020000420a1010402040000000000000008901400001500424000080100001400020000040020000000 +00000048000402000000000000000000000000000010000000000000000000040000000000000000901200000500020000000100001000000000000000000000 +00000048000402008000000800000040000000000010000000004000000000048000000000000008901200080500020080000100009000000000000000000004 +00000048000402008000000800000042000000000010000000004004000000048000000400000009901200080500020080000100009080000000000400000624 +000000480004020080000008000000620000000000100000000040049000000c8000000c00000009901200080500020080000100009080000000002400000624 1099 FC1C(C[N+](CCNC(=O)C(=O)NCC[N+](CC2C(F)=CC=CC=2)(CC)CC)(CC)CC)=CC=CC=1 -00000000000000000000000104000220000000000010204000000000000020000000000000000010004000080002000000000000200000000008000000000000 -00000200080000000000000104000220100000000010204001000000000020000014000800000012004000080002002000000000200001400008010000000000 -00000200080200000000000104001a20100000004010204001040000000420000814000800000012004000280002002000000000200001410008010000000000 -00040200080200000000000104009a201000000040102440010400000004200008140008200200120040002a1002002000000000200001410008010000000000 +00008000001000000000000104000020000000000010204000000000000020000000000000000011004000000002000000000000200000000000000000000000 +00008200081000000004000104000120000000000010204001000020800220000080040000000011004000000002002000000000200000400000000000000000 +000082000a1000000004000104000120000000100010204001040020800220000088040000000011004080040002202000000000200000400000001020400000 +000082000a1000000004000126000120000000100010204001040020800220000088040000000015004080040042242000000000200000400000001020400200 1100 O(C(=O)CCC1CCCCC1)CC=C -00008000000044000000000000008000000001800000000000000000000000004080000000000010080000000000020000000000000000000000000000000000 -00008000000044000000000000008810000001804000000000000100000088004080000000004010080200000000020000000000000000000200002000000000 -00008000000044000001000000008810200001804000000010040100000088005080000010004018080200000008020000000000000000000200002000000400 -00008000000144000001000000008810200001804000000050040100020088005080000014004018080200000008020000000000000000000200082000000400 +00008000000044000000000000008000000000800000000000000008001010000080000000000010000004000000000000000000000000000000000000000000 +00208000000044000000000004008010000000804000000040000008001230000080010000000010000004000200000000000000000008000000000000000000 +00208000000044040000000004008010000200804002400040000008001230000080010000000210000005000200000000000000000008000000004004000800 +0020800000004404000001000400a21000060080400240004000000a001230000080010000000210000005000200000000000000000008000000004004000800 1101 SC(=S)OCC1=CC=CC=C1 -10000000000000000000000000000000000000000000000000004000000000004000000000000000004000000012000000800000000000000008000000000002 -10000000000000000000004000000001200000800000000001004004000000004000000000000008004000000012000000800000000000000108000000000002 -10000000000000000080004000000001200400800000000001004004000000004000000400000008004008000012010001800000000000000108000000000002 -10000000000000000080004000000001200400800000000001004004000000004000000400000008004008000012010001800000000002000108000000000002 +10100000000000000000000000000000000000000000000000004000000000000000000000000000004004000012000000800000000000000008000000000000 +10100000200000000000004000000000200000000000000001004000000010000000000000000000004804020012000000800000000000000108000000000000 +10100000200000000080006000000000200000000000000001804000000052000000000000000000004804020012000001800000000000000108000000000000 +10100000220000000080006000000000200000000000000001804000000052000000000000000000004804020012000001800000000000000108000000000000 1102 [Cl-].O(CCC[NH+](CC)CC)C(=O)C(OC)(C1=CC=CC=C1)C1=CC=CC=C1 -01008000000400000008000000105000000002000010000000000000000040004000000000000010004008002002000000000000000000000008000000000000 -0100880002040000000800400010500000000a000018000001000004000044004000100400000010004008002002000000000000010000000048000000000008 -0100880002040080008800401010500100000a040018000001000004000044004000100400a00010004028002002000000000000010000000068000000000808 -0100880002040080008800401010500100000a050018000001002004000044004000100400a00010004028002002001000000000010000400068004100004808 +00208000000400000008000000105000000002000010000000000001000040000000000000000010004004002002000000000000000000000008000000000000 +0020880200040000000c004000105020000026000010200001000005000040000000100000000090004004002002000000000000000000000018000000000000 +0020880200040000008c404000105020000026240010200001000005020040000000900000000091004004002002000000000000008000000018020000000200 +0020880200040000008c404000105020000026240010200001000005020040000100900000000091004004002002000000000000008000800018020004400200 1103 O=C1N(C)N=C(C)C1 -0000000000000000000000000200000000400000020000000000000000000000000000000040000c101000000000000000000000000000000000000000000000 -0000000000000000000000000200000000400000020000000440000000000004000000000040000c101000000000000000000000000000800000000000000200 -0000000000000000040000000200000000400000020000000440000000000004000000000040000c101000000000000000000000000000800000000000000200 -0000000000000000040000000200000000400000020000000440000000000004000000000040000c101000000000000000000000000000800000000000000200 +00000000000000000000002002000000004000000200000000000000000000000000000000400001101000000000000000000000000000000000000000000000 +0000000000000000000000a002000000004000000200000000400000000000000000000000400001101800000000000000000000000000000800000800000000 +0000000000000000000000a002000000004000000200000000400000000000000000000000400001101800000000000000001000000000000800000800000000 +0000000000000000000000a002000000004000000200000000400000000000000000000000400001101800000000000000001000000000000800000800000000 1104 BrCC[N+](C)(C)C.[Br-] 00000000000000000000000000001000000000000100004000000000000000000000000000000000000000000000000000000000000000000000002000001000 @@ -6624,40 +6624,40 @@ BrCC[N+](C)(C)C.[Br-] 00000000000000000000000000001000000000000120004008000000000000000000000000000000000000000000000000000000000000000000002000001000 1105 [Cl-].[N+]1(C2C(=CC=CC=2)C=CC=1C=CC=C1N(CC)C2C(=CC=CC=2)C=C1)CC -00000000000000000002000000100040400000020010000000000002000000000000000000000000205001000002000000010020000000000028000000000000 -0000400c002000000002000008100040400000020010002001000002000000091000000000008000205001000002044000050020018000000428001400000002 -0200400c0020000002020000081000c0400900020010002001200002400000091004100000008000205001010106044000250025018000000428007400100402 -0210400c0030000002020000281100c040090002041000200120000240000009100410000000800020500101010604400835002501800000042800744010440b +00000008400000000002000000908000400000000010000000000000000000000000000000000000205001000002000000010020000000000008000000000000 +00004008404000011002000000908000400000000010000001020000000000080000008000808000205001000082000000010020000000020408200500020120 +00004008404000011002800000908800c0000000001200020106022000100008001000800280800020500100008620000021202004002102040c6005000201a0 +00004008404040017002800008928800c000000000120012010712200010800800100080028080002050010000862000002121a104022102040c6005000201a0 1106 O1[C@H](CO)[C@@H](O)[C@H](O)C1=O -00000000000000000000000000000000000000000800000000000000000000000004000001000000001000000000000000000000000400000420000000000000 -00000140000000000000000000000000000004002800000000000000000000000004000001001000001000000000000000040000000400000420000000000000 -00000140004000000000000010000000000004002800000000000000000000000004000001001000001000000000000000040000000400000420000000000000 -00000140004000000000000010000000000004002800000000000000000000000004000001001000001000000000000000040000000400000420000000000000 +00000040000000000000000000000000000000000800000000000000000000000000000000000000001000000000000000000000200400000420000000000000 +00000040000000040000000000080000000000000800000000000000000010000001000000000000001000000000000000000000200400001420000000000002 +00000040000000040000000000080000000000000800000000000000000010000001000000000000001000000002000000000000200400001420000000000012 +00000040000000040000000000080000000000000800000000000000000010000001000000000000001000000002000000000000200400001420000000000012 1107 [SnH](CCCCCCCC)(CCCCCCCC)CCCCCCCC -00000000000000100000000000000000000000000010000000000000000040000000010000000002000000000000000000000000000000000000000000000000 -20000000000000100000000000000000000000000010000000000000000060000000010000000002800000000200000400000004000000000000000000000000 -20000000000000100000000000000004000000000010000000810000000460000000010000020003800000000200000400000004000000000000020000000000 -20001000000000900020000000000004000000000010000000810000000460820000010000020003800000000200000400000004000000000000020000010000 +00000000000000100000000000000200000000000010000000000000000040000000010000000000000000000000000000000000000000000000000000000000 +00000000000000100000000000000200001000000010000004000000000060000000010000000000800800000200000000000000000000000000000000000000 +00000000000000100000000000200200401000000012000004800000000060000000050000020000800800000200000000000400000000000000000000000000 +00000000000000100000000000200200401400000412000004c02000000060000000050000020000800800000200000000000400000000040000020000000000 1108 O(C1=C(O)C2=C(C(=O)C=C(OC)C2=O)C(O)=C1)C -80000000000400000000000000020010000000000000000020000004000020000100000000000400001000000000000000000000000001000400000000000000 -c0000080000400000002000004020010000000000000000020000004000020010100410080000400001000022000001000000000000001000400008000000000 -c0000080000400000002000004020010000000000000000020000044000020010100411280002400001000022002001000000000000401000400008000000400 -c0000080020401000002000004020010000000000000010030000044800020010100411282002400011010022002001000000000000401000410008000000400 +00000000000400000000000000020000000000000000000020000004000020000100000000000400001000000000000000000000008001000400000000000000 +00000080000400000000000004020000000000000002000020100004020020000100400000000400001000000000009000800000028001200400000000000002 +00000480000400000010000004020000000000000002040020300004020020000100400000000400001000040000009000800000028001600421000000000003 +00000480000400000010000104020000010800000003140020300004020030000100400002000400001000140000009000800000028005600421000000000003 1109 ClC(SC)=O 00000000000000000000000000000000000000000000000100000000000000000000000000400010000000100000000000000000000000000000000080000000 -00000000000000000000000000000000000000000000000100000000000000000000000000400010000000100000000080000000000000000000000080000000 -00000000000000000000000000000000000000000000000100000000000000000000000000400010000000100000000080000000000000000000000080000000 -00000000000000000000000000000000000000000000000100000000000000000000000000400010000000100000000080000000000000000000000080000000 +00000000000000000000000000000000000000000000000100000000000000000000000000400010000000100000000000000000400000000000000080000000 +00000000000000000000000000000000000000000000000100000000000000000000000000400010000000100000000000000000400000000000000080000000 +00000000000000000000000000000000000000000000000100000000000000000000000000400010000000100000000000000000400000000000000080000000 1110 FC1C=C2C3C(CC2=CC=1NC(=O)C)=CC=CC=3 -00000000000001000000000000000000004002000000000000000000010000000000000000010010404000000002000000000000200001000100000000008000 -0010000000000100000000000000000000c002000004400001000000010020000020002004010010404000000002000001040000200001000100200000108400 -0014000400000100000840040000000000c003000004400011000000010020000020022004010010404100000002000001040000200001080100200020118400 -0014004400000100000840040000008000c003020804404011000001010020000020022004010010404101000002000001044000200001080100200020118400 +00000000000001000000000000000000004002000000000000000000010000000000000000010010004040000002000000000000200001000100000000008000 +0000000000000100000000000000000010c002000008004041000000010000002020004004010010004040000002000001040000200001000100200000108000 +0000000400000100000000040000000014c002000008004041000000010008002160004014010010004040000002008001040010200001002100210080108000 +8000000400000908000000040000000014c002000008144041000000010008002360004014010018014040000002008001040010200001002100210080108200 1111 N(C1N=C(NC)N=C(NC)N=1)C 00000000000000000000000000080000000000000000000000000000001000000000000000000000000000000200000000000000000000002000000000000000 @@ -6667,93 +6667,93 @@ N(C1N=C(NC)N=C(NC)N=1)C 1112 OC1=CC(N)=C(C)C=C1 00000000100004000000000000000000000000000200000000000000000000000000000000000000000000000100000000000000000021000408000000000000 -00000000100004000000000000000800000000000200000000000000000000040000000000000000000000000100010010000000040023000408000000000000 -00000000120104000000000000000800000000000a00000000000000000000040000000000000000000000000100010010000000040823000408000000000000 -00000000120104000000000000000800000000000a00000000000000000000040000000000000000000000000100010010000000040823000408000000000000 +00000000100004000000000000000800000000000200000000000000000000040000000000000000000000000100010010000000002023000408000000000000 +00000000120004000000000000000800000000000200000000000008000000040000000000000000000000000100010010000040002823000408000000000000 +00000000120004000000000000000800000000000200000000000008000000040000000000000000000000000100010010000040002823000408000000000000 1113 N1(CCCCC1)C1NC2C(=CC=CC=2)C2C(=CC=CC=2)N=1 -00400000000000000800000000000000000000000000000000008000011000000680000000000000004000000002000000000000000000000002000000000000 -00400000000010000800010000000410408000000000000001008000011000000680000000824000004004000002000080000000200000200002000000001000 -00400004008010000800810000000c10408000080000a00001008000011000002680000000835000224004000002040080000000210000200412000000001000 -00400004008010000800810000020c10408000080000a01001008000011002002680000000835000224004000002040080010040210000200492000000001020 +00000000000000000000000000000000000002800002100000000000011000000080000000000000004000000202000000000000000000000002000000000000 +02000000020030000208000000000010008002800002100201010000011000000080010000000000004400000202000080000000000000000002004000000000 +02004004020230440208800000000090008002800002100201010000051000002080010000d00001004400000202000280000000080010000002204000000000 +02004004020230440208800000008090808102800002100201010000051000002080010000d00001004500000302000280000000080010000002204000000000 1114 N1(CCCCC1)C1=NC=CN=C1C -00000000000000200800000000000000000200000200000000000000000000020488000000000000000000000000000000000000000000000000000000000000 -02000000000000200844000000000410000200000200020000400000000000020488000000020000000000000000000800000000000000000000000000000000 -02000000008000200844000000000c10800200000200020000410000000000020488000000820000000028000000000800000000000000400000000000000000 -02000000008000200844000000000c10800200000200020000410000000000020488000000820000000028000000000800000004000000400000000000000000 +00000000000000200000000000000000000200800200100000000000000000020088000000000000000000000000000000000000000000000000000000000000 +02000000020000200044000000000010000200800200100000400000000000820088000000000000000000000000000000000000000000000000000000000002 +02000000020000240044000000000010000200800200100000410000000000820088000000400000000008020000000000000000080000000008008000000002 +0200000002000024004400000000001000020080020010000041000000000082008800000040000000000a020000000000000000080000000008008000000002 1115 O=CC1C2C(=CC3=C4C5C(C6C(C4=2)=CC=CC=6)=CC=CC=5C=C3)C=CC=1 -00000000000000000000000000000040000008000000000020000000010000000000000000004000004080000002000000000000000201000008000000000000 -00000000000000400400000000000041108008100000200021000000010000000000800004004040004080000002000014000000000201000008001004000004 -00400404000000401410000004000041108008100028200421000000010001040000800005004c4008408000800200041400002410020100000c011004000404 -004004040000004014100000140000511090081b0028200c21000008010001040000800005004c4008408800800200241440002410020100000c811084000404 +00010000400000000000000000000000000000000000000020000000010000000000000000004000004080000002000000000000000201000008000000000000 +00010000401000400000001000000000008000100000200021000000010004000020800004004000004080000002000010041000000281000008001004000000 +00010004411000408000001084000000048000100020200421200000034005040020800004004800084080008802000410041000100281000008011104000400 +000101044110004083000010840000000480001a0020210c21200080034005044020800004004900084080008802040410041000104281000088011104000401 1116 O(C(=O)CC1C2C(=CC=CC=2)C=CC=1)C -00000000000400000000000000008040200000000000000000000000010001000000000000000010004000080002000000000000000000000008000000000000 -00001000002400000000000000008040208000000020000001100000010401000004000004000050004000080002000000000000000000000008000000800200 -0000100400240000000000000000804020800010002006000110000001040180000400000400005000400008010200000000010000000008000c000800800210 -0000100400240000000000000000804020800010002006000110004001040180000400000400005000400008010204004000010400000008000c000800800210 +00000000400400000000000000008000200000000000000000000000010001000000000000000011004000000002000000000000000000000008000000000000 +00000000400400000800000000008000208200000800000001008000810001000020000004000111004000000002000000000000000000000008200000000000 +00000004400400004800000000008000228200000800000041008000812001000020080004800111006080000002000000000000000000000008340000800000 +00000004400400004800000000008000228200001800020041108000812001000028080004800111006080000002000000000000000000000008340000800000 1117 [Cl-].O(CC1CC[NH+](C)CC1)C(=O)C(OC)(C1=CC=CC=C1)C1=CC=CC=C1 -00000002010400000008000000100000000002c00000000004000000000000004000000000000010004008002002020000000000000000000008000000000000 -00000002430400000008004000104100000802c00000000005000004000000004000100400000010004008002002020000000000010000040008008000000008 -20000002430400200088084000104100000806c40000000005080004000000004000100400a00010004008002003020000000800010000040008008000000008 -20000002430404200088084000104100000806c40000000005080004000000004000100400a00010204088002003020000010800110000450008008000000008 +00300000010400000008000000100000000002c00000000000000000000012000000000000000010004004002002000000000000000000000008000000000000 +00300000210400000008004000100000800006c00000200001000004040012000004100000000010004004002002000800000000000000000018020000000000 +00300000210400000088004000100000800006c4000020001100000406001200000490000000001000440400200200080400080200000000001c020000400200 +00380000210400000088004000100000800006c4000020001100000406101200000490100000001000440400228200080400080200000000001c020004400200 1118 ClC1=CC2C(=NCC(=O)NC=2C=C1)C1C(Cl)=CC=CC=1 -0000200000000000000000000801000000000080000000000040400001000000000000000000000000500400000200000000200000000100000a000000008000 -0000200000000000000000008801002041800080000200000140400001000400000000240000000000500440000300000000200000200100400e000000008000 -0000200400000823000000008803002041800081008200000144400001000400000000240000000000500640000320004000200000200100420e000000408100 -0000200420000823420000008803002051800081008200000144400001000400000000240000000000500640000320004210200020204100420e000000408100 +0008200000000000000000000000000000000080000000000040400001000000000000000000000000500400000200000000200000000110000a000000008000 +0008200000000040000020008000012020800090000200000142420001000200000000040000000000500440000200000000200000000110000a000000008000 +800820450000086000002000d000012020800290000220000142430001002200000000040001000040500440000200000000200000000110000a000000408000 +800820450000086000012000d0000120208002d0000220000142430001002202000000040001800041580440000200000000200000000110800a000020408000 1119 O(CC(N(CC)CC)C)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000020000000000000000000002000010000000404000000000004000000000000210004000000002200000000100000000000408000000000000 -00000000010000020000004000000000000002100419000001404000000000004000000000000292004000008002200000000100000000100408000000000000 -0000000001100002008000400408000000000210041b000001404000000008004000000000000292004000028002200000000540010000100408000000000000 -000000000110000200a000400408080000020210041b000001405000000008004000000000000292204000028002200000000540010000100408000000004000 +01000000008000020000000000000000000002000110000000000000000000000800000000000010004004000002000000000000000000000408000000000010 +01000000118000020000004010000000000022000110040001002000000000000800000400000010004004000002000000200000000000010408000000080010 +11000000118000020080004018000000000022000110440001002000000000000800000480000010004006000002000000200000000000010408000001080090 +11000000118000020080004018000000000026002110440001002000000000000800000480040010004006000002080000200000000000010408000001084090 1120 [Cl-].O(CC[NH+](C)C)C1C2OCCOC=2C=CC=1 -01000000000000000010000000101010006000000000000000000000000002000000008000000000004001000002000000000000000000000088000000000000 -030000003008000000100000001010500060000100000000000000000000020000000280044a0000004001000002000000000000000000000088000040000008 -43004000300c020000100010001010501060400100000040000100000000020000002280044a0000004001000002000000000000000000000188000040000008 -43004080300c020000100010001010501060400100000041000100000000060000002280044a0000004001200002000000000000000000000188000040000009 +0000000000000000000000000010100000600000000000000000000100000000000000000000000000400100040a000000000000008004000088000000000000 +0a00000000000000000000000010110800604000000000000000000110000000000000080400080000400140040a002000000000018004000088000020000000 +0a00000000000000000000010010110880e04000000000000400000110020200000040080600080001400140040a002008000000018004000088000220040000 +0a00000000000000000000010050150880e04000002000000400000110020200000040080600080001400140040a002008000000018024000088000220040000 1121 O(C1CCCN(C)C1)C(=O)C(OCCCC)(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000800000000000002001000000002000010000010000000000040000480410000000011004008002002020000000080000000000008000000000000 -000000000008000800000040020010000c000200001000009100100c00006000248051060000001100400800200a020000000088000000000008000000000082 -000000000028000800800044020010000c000204501000009100100c10026000248051060080001100482800200a020200000088000000000108000800000082 -004000000028008884a00044020010000c000204501000009100500c10026000248051060080001100482800200a020200000088040000000108000800000082 +00200000000800000000000002001000000002000010100010000000000050000080410000000011004000002002000000000080000000000008000000000000 +0020000040080000000004c0020010000c0002003010300091000004000870000080512000000011004000002002000000000088000000000008000000000080 +0020000040080000009004c0020018004c0002043010300091000004100870000080d13000000011004000002002010800002088000000000008000800000090 +0020000050080000009004c0020018004c0002043010300091010004100870000080d13000000011004000002003090800006088000000000008000800000090 1122 [Cl-].O(CCC[NH+](CC)C)C(=O)C(OC)(C1=CC=CC=C1)C1=CC=CC=C1 -01000000000402000008000000105000004002000010000000000000000040004000000000000010004008002002000000000000000000000008000000000000 -01000000020402000008004000105000004002000010000001000004000044004000100400008010004008002082000000000000010000000048000000100008 -01000000020402000088004000105001004002040010000001000004000044004800100400a08010004028002082000000000000011000000048000000100809 -01000000020402000088014000105001004002040010000001002004000044004800100400a08010004028002082001000000000011010400048000100100809 +00200000000402000008000000105000004002000010000000000001000040000000000000000010004004002002000000000000000000000008000000000000 +0020000200240200001c004000105000004006000090200001000005000040000000100000000090004004002002000000000000000000000018000000000000 +0020000200240200009c004000105000004006040091200001000005020040000000900000000091004004002002000000000000008002000018000000080200 +0020000200240200009c004000105000004026040091200001000005020048000100900000000091004004002082000000000000008002000018000004484200 1123 [Cl-].O(CC[NH+](C(CC)C)CC)C(=O)C(OC)(C1=CC=CC=C1)C1=CC=CC=C1 -01000000000400400008000000105002000002000010000000000200000000004000000000000010004008002002000000000000000000000008000000000000 -01000000020400400008004000105002400002100010000081200204000000004000100400000010004808002002000000000000010000000008000000000008 -41000000020401400088004000105003400002140010000081200204000000004000100400a04010004808002002000000000000010002000008000040000008 -41000001020401400088004000105003400002140010000081200204000000004000100402a0401000480800280200000000000001000a400008000140000008 +00200000000400400008000000105002000002000010000000000001000000000000000000000010004004002002000000000000000000000008000000000010 +00220000000400400008004000105002000006000010200081000005000004000000100008000090004004002802000000000000000000000018000000000011 +00220000000440400088204000105022000006040010200081000005020044000000900008000090004004002802000000000000000000000018001000000211 +00220100000440400088204000105022000006041050200081000005020044000004900408000090004004002802000000000000000000000018001004400211 1124 SCCCCCCCCCCCCCCCC 00000080000000000000000000000000000000000010000000000000000040000000011000000000000000000000000000000000000000000000000000000000 00000080000000000000000000000000000000020010000000000000000060000000011000000000800000000220000000000000000000000000000000000000 -00000080000000000008000000000000000000020010000000800000000460000000011000020000800000000220000000000000000000000000000000000000 -00000080000000000008000000000000000000020010000000800000000460800000011000020000800000400220000220000000000000000000800000000000 +00000080000000000000000000200000000000020010000040800000000060000000011000020000800000000220000000000000000000000000000001000000 +00000080000000000000000000a00000000000020010000040c00000000060100000011000020000800000400220000000000000000000000000800001000000 1125 ClC1C(NC2=NC(F)=NC(F)=N2)=CC=CC=1 -00000000000000200000000000000000000000000000000000400000001800000000000000000000004000000202000000000000201000000000000000008000 -00000000000000a00000000000000020100000040000000001400000001801000000000000000000804000800202000010000200201100000000000000008000 -00000020000001a00000000000200020100040040004000001400000001811000000000010000000804008800206000010000200205100000000000000008000 -00000020000001a00000000000200020100040040204000401400000001811008000000010000000804008800206000010000200205100010000000000008000 +00000000000000200000000000001000000000000000000000400000001000000000000000000000004000000202000000000000201000000000000000008000 +00000000080000200000000000001020100000000000004001400000001001000000000000040000004000000202000000000000211100010020000000008000 +000000000800002c0000000800001020100000020000004001400040001021000000000000040000004000100222000000000000211100010030000000008000 +000000000800002c0000000800001020100000020000006101400040001021000000000000040000004000100232000000000000211100010030000200008000 1126 O(CC(O)CNC(C)C)C1C=C(C)C=CC=1 -0000000000000080000080000000000000000a000200000000004000000002000000800000000000006000000002000000000000000007000008000000000000 -0000020000000080000080004000000020010a000208000000004000000082100000800004000000006400000002000010080000000007000008000000000400 -1000020000000088000080084002000060010a0002080400000040000c0082100000800004000000006400000002000010080080000007000008000000000400 -1000022000000088000080084002080060010a0006082400000040000c0082100000800004000000006400010002000010080080000007000008000000000400 +00008000000000800000800000100000000002000200000000000000000000000000000000000000006000000402000000000000000007000008000000000010 +40008000000000800000800004100000000002000208000100000000000000100000000004000000006400040402020010000000000007000008010000000010 +40008000004000800000800804100000000002000208042101000000000200100000000004000120006400140602020010000000000007000008010000000010 +40008000004000800000800804300000000002000a08042101002000000200100000000404000120006400140602020010000000000007000008010000000018 1127 S(SC)(=O)(=O)C 00000000020000000000000000008000040000000000000100000000000000000000000000000000000000000000000000000000000000000010000000000000 @@ -6762,142 +6762,142 @@ S(SC)(=O)(=O)C 00000000020000000000000000008000040000000000000100000000000000000000000000000000000000000000000000000000000000000010000000000800 1128 ClC(Cl)(Cl)C(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000000000000000000000000000000000000000000000000000000000001000000004000000002000000000100001000000028000000000000 -00000000000000000000004000004000000000002008000001000000000000000000000001000080004000000002000000000100001000000028000000000001 -00000000000000000080004000084000000000002008000001000000000000104000000001000080004000000002000000000110001000000028000000000001 -00000000001000000080004000084000000000002008000001000000000000104000000001000080004000000802000000000110001000000028000000000001 +00000000000000000000000000000000000000000000000000000000000000000800000001000000004000000002000000000000001000000028000000000000 +00000000010002000000004000004000000000000000040001000000000000000800000001000000004000000002000000100000001000000028000000000000 +00000000010002000080004000004000000000000000041001000000000000000800000001000000004000080002000000100400001000000028000001000000 +00000000010002000080004080004000000000000000041001000100000000000800000001000000004000080002000000100400001000000028000001000000 1129 ClC1C=C(C2=CC=C(Cl)C=C2)C=CC=1 -00000000000000000000000000000040000000000000000000000000000000000000000000000000004000000002000000002000000001000008000000008000 -00000400000000000000000000001040008000000000000100080000000000000000000004000040104000400002000000002000410001008008000000008000 -01000400000000002000000002081040008000000000040100088000008000000000000004008040104000400002000000002000410401008008000000008000 -01200400000000002000000002081060008000080000040100088000008000000000000004008040104000400002000000002000410401008008000000008000 +00000000400000000000000000000000000000000000000000000000000000000000000000000000004000000002000000002000000001000008000000008000 +01000000400080000000000000000800000000000000000100000000000000000020000004000000104000400082040000002040400001000008000000008000 +01100008400080001000400000000a00040000000000000100000000100000000020000004000000114000400082040000006040400001000008000000008000 +01100008400080001000402000000a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a0800000010000002000000000001020000000000000021001000000004000800 1131 [Si](OC)(OC)(OC)C1=CC=CC=C1 -00000000000400000000000000000000000000400000000000000000000000000000000000000000004000000002004000000000000000010008000000000000 -00000000000400000000004000000000000000400000000001000000400000000000000000000000404000008002004000000000000000010008000000000200 -00400000000400000080004000000000000000400000000001000000400000008000000000000000404000008002004200000000000000010008000000000200 -00400000000400000080004000000000000000400000000001000000400000008000000000000000404000008002004200000000000000010008000000000200 +00000000000400000000000000000200000000400000000000000000000000000000000000000000004000000002000000000000000000010008000000000000 +00000000000408000000004000000200001000400000000201000000000000000000000000000000404000008002000000000000000000010008000000000000 +00000000000408000080004100000200001000400000000201000000001000008000000000000000444000008002000000000000000000010008000000000000 +00000000000408000080004100000200001000400000000201000000001000008000000000000000444000008002000000000000000000010008000000000000 1132 ClC1N=C(NC(C)C)N=C(NC)N=1 00000000000000000000000000080000008202000000000000000000001000000000000000000000000000000200000000000000000002002000000000008000 -00003000800000000000000000080000008202000000000000020000001002000000000000000000060000000200000000200000000002002000000008008000 -00043040800000000000000000080000048202000800000000020000001002000000000000000000060000000200000000200000000102002800000008008000 -00043040800000000000000000080000048202000800000000020000001002000000000000000000060000000200000000200000000102002900001008008000 +00003000800000200000000000080000008202000000000000020000001000000000000000000000060000000200000000000000000002002000000008008000 +00003000808008200000000000080000008202000000000080020000001000000008000000000000060000000200000000000000000002003000000008008000 +00083000808008200000000000080000008202000000000080020000001000000008000000000000060000000200000000000000000002023000000008008000 1133 N(C1=CC=C(/N=N/C2=CC=C(C)C=C2)C=C1)(C)C -00000000000000800000020000000000000080000200000000080000000000000000000000000000004000000002000000001000000000000008000000000000 -0000000000001080000003000000000000008000020000000008002000100000104400000400000000400000000a000400001000000000000008080000000000 -0080000008001080000003000000100000008000020000000008002000100000104406000400000000400000000a000400021000000000000008280200000000 -0080000008001080000003000000100000208000020000000008002000100000104406000400000200400400000a200400021000000020000008280200000000 +00000000000000800000020000000000000090000200000000000000000000000000000000000000004000000002000000001000000000000008000000000000 +0000000000000080002003000000000000009000220000000000000000100000004080000400000000400000000a000400001000000000200008080000000000 +0000002008000080002003000000100000019000220000000000000000100000004086000400000020400000000a000400001000000000200008080200000000 +0080002008000080002003000000100000019000220000000000000001110000004086000400000220400000000a200400001000000020200008080200000000 1134 OC(=O)C12CCCCC1CCCC2 -00000000000000000000000000000000008100000000000000000004000000000080000000000010000000000000020000000000800004000000000000000000 -08000000000000008000000000000000008100000000000000000004010000000080000000004010000000000000020400000000800004000000000040000000 -08000200000000008000000000000000008100400000080000000004010000000080000000004010000000000000020400000000800004000000028040000000 -08000200000000008000000000000000008100400000080000000004010000000080000000004010000000000000020400000000800004000000028040000000 +00000000000000000000000000000100000100000000000000000004000010000080000000000010000000000000000000000000800004000000000000000000 +000000000000000080000000040001000001000000a0000008000004400010000080000000000010000000000000000000000001800004000000000000000000 +000000000000000080000000040001202001000000a0000008000004400012000080004000000010000000000000000000000041800004000000000000000000 +000000000000000080000000040001202001000000a0000008000004400012000080004000000010000000000000000000000041800004000000000000000000 1135 [Sn](CCCCCCCC)CCCCCCCC 00000000000000000000200000000000000000000010000000000000000040000000010000000000000000000000000000000000000000000000000080000000 00000000000080000000200000000000000000000010000000000000000060000000010000000000800000000200000000000000040000000200000080000000 -00000080000080000000200000000000000000000010000080800000000460000000010000020000800000400200000000000000040000000300000080000000 -00000080010080000000200000000000000000000010000080800000000460800000010000020000800000404200000000000000040000000300090088000000 +000000a0000080000000200000200000000000000010000080800000000060000000010000020000800000000200000000000000040000000300000080000000 +000000a0010080000000200000200000000000000810000080c00000000260000000210000020000c00000000200000000000000040000000300000080000000 1136 N1C(CC2=CC=C(C)C=C2)=NCC1 -00000000000000800000000000000100000000000200000000404000004000000000000000000000004004000000000000000000000000000008000010000000 -00000000040000800000012000000100000000000200000000404000804000000040000004000000004024000000000010000000000200000008000014020000 -00000800040000800400012000000100000000000200000008404800804080000040040004000000014024000000000010000000000200000008000014060000 -0000080004000090040001a000000100000000000200000008404800804080000040040004000000014024000000040410000000000200000008000014060000 +00000000000001800000000000000100000000000200000000404000004000000000000000000000004004000000000000000000000000000008000000000000 +00100000040001800080012400000100000000000200000000404000804000010040000004000000004004000000000000000000010000000008000004000000 +04100000040001800080012400000900080000040200000008404000804100010040040004000000004004000002000000000000010000000008000004000000 +04100000040001800080012400000900080000040200000008404000804100014040040006000000104004000002000000000000010000000008000004000008 1137 N#CC(C1=CC=CC=C1)C#N -00000000000000000000000000000000000000000000000000002000000000000000000000000000004001000002400000000100000000000008000000000000 -00000000000000000000004000000000000000000008000001002000000000000000000400000080004021000002400000000108000000000008000000000000 -00000000000000000080004002080000000000800008000001002000000000000000000400000080004021000002400000000108008000000008000000000000 -00000000000000000080004002080000000000800008000001002000000000000000000400000080004021000002400000000108008000000008000000000000 +00000000000000000000000000000000000000000000000004000000000000000800000000000000004001000002400000000000000000000008000000000000 +08100000010000000000004000000000000000000000040005000000000000000800000000000000004001000002400000000000000000000008010000000000 +08100000010000000080004000010000000000000000040005000000000000000800000000200000004001000002400800000000000000000008010001000000 +08100000010000000080004000010000000000000000040005000000000000000800000000200000004001000002400800000000000000000008010001000000 1138 [Cl-].O(CC1[NH+](C(C)C)CCC1)C(=O)C(OC)(C1=CC=CC=C1)C1=CC=CC=C1 -00000002000400000008000000100000000002000000000004000000000000804080100000000010004008002002020000001000000000000008000000000000 -40000002420400000008004000100000000002000000000005000004010000804090100400000010004008002002020000001000010000010009000002000028 -40000002420400000088004010100002000002040000000005080004490002804098100400a00010004008002002020000001000010004010009000002000028 -c0000002420400000088004010100002000002040000000005180004490002804098100400a00010204008102002020000001000010004410089000002000028 +00300000000400000008000000100400020002000000000000000000000012000080000000000010004004002002000000001000000000000008000000000000 +00300000004400000008004000100400020006000001200003000004040012000080100008008010004004002002000000001000000040000018000000000000 +0030000200440000008800400010040002000604000120000300140406001200008090000800801000400400200a000000001000040040000018000000400200 +0030800200440004008800400010040002000604000120000300140406001200008090100800801000400410200a000000001000040040000018000004440200 1139 O(C(C1=CC=CC=C1)(C1=CC=CC=C1)C(OCCN(CC)C)=O)CC -00000000000002020000020000001000000002000010000000002000000100004000000000000011004008002002000000000000000000000008000000000000 -00000000020002020020024000001000001002000011000001002084000100004000100400000111004008002002000000000000000000000808000000000002 -000000000200020200a002400000100000102214101100000100208400010000500010040080011140400800a002000000000000000000000808000000010003 -100200000200020200a002400000100000102214101100000100208400010000500010040080231140400800a002000000040000000000000808000000010003 +00200000000002020000020000001000000002080010000000002000000000000000000000000011004004002002000000000000000000000008000000000000 +00300000000002020000024000001000000202080011200001002004000800000000100000000191004004882002000000000000000000000018000000000000 +003010000000020200800240000010000002020c0011200001022004004800000000900000000191004004882002020804000000300000000018000000000000 +203010000000020200800340000010000002020c0011200001022004044800000004900000000191004004882002020804000000300000000018000000200000 1140 O(CCCCCCCCCCCC)CCOCCOCCOCCOCCO 00000000000000000000000000001000008000000010000000000000000040000000010000000000000000000010000000000000000000000020000000000000 00000000000010000000000000001000008000000010000020000000000060080000010000000000800021000210000000000002000000000020000000000000 -0000000000001a004040000000001000008000400010000020800000000460080000610000020000800021000210000000000002800000000020000000000000 -0000000000001a204040100000001000008000400010080020800020000460881000612000020002800023400210000220000002800000000020000000004000 +0000000000001a000040000000201000008000400010000020800000000060080000610000020000800029000210000000000002800000000020000000000000 +0000000000001a200040000000a01000008000400010080020c0002000006018080061000002000280012b400210000020000022800000000020000000000000 1141 O=C1C2=C3C4=C(C=C2)C=CC=C4C(=O)C=C3C2C1=CC=CC=2 -80000000000000000000000008020000000000000000000020000000010000000000000000000000005000000002000000000000000201000008000000000000 -84000006000000410800000008020000008000000000200021000000010000000000800004000000005000000002000000000000080201000008001004004000 -84000806000020410800000008021000008000000010200461000000010001040000800004000000005040020002020400040000080201000808001204004400 -8400080600006041080800000802105000800000003120046100000001000104000080000400000000504002004282040004100008020500880800120c004400 +00080000000000000000000000020000000000000000000020000000010000000000000000000000005000000002000000000000008201000008000000000000 +00080500000000400000000000060000008000000000200021000000010000000000800004000000005000000002000010000000008201400008020004004100 +08080d04040000400002001000060000008400000000200061000000010011040000800804000000045080000002000410000004008201400008020004124500 +08880d04040000480002001004060000008400000000200061000000210811040002900804000000045180000002000410000024008201401028120004124500 1142 O(CCCCCCCCCCCCC)C(=O)C=C -00000000000040000000000000001000000000000010000000000000000040006000010000000010000000000000000000000000000000000010000000000000 -00000000000440000000000000001000000000000010000020000000000060006000010000000010800000000200000000080000000000000250000000000000 -00000000000440000040000000001000120000000010040020800000000460006000010000020010800000000200000000080000000000000270000000000000 -00000000000440000040000000001001120000000010040020800420000460806000010000020010800000400200800200080000000000000270000200000000 +00000000000040000000000000001000000000000010000000000000000040002000010000000010000004000000000000000000000000000010000000000000 +00000002000440000000000000001000000000000010000020000000000060002000010000000010800004000200000010000000000008000010000000000000 +00000002000440800040000000201000000000000010000020800800000060002000010000020010800804000200000010000000000008000010000200000000 +00000002000440800040000000201000000000000010020020c00820000060102000010000020010800804400200000090000000000048000010000300000000 1143 ClCCN(C1C(C(O)=O)=CC=CC=1)CCCl -04000000000000000000000004000000000000010000000004000000000100000000000000400010004000000002000000000000000004000000200000000000 -04000000040000000000000004040200000000010000000005000020000100000000000000400010004004000002000000400000000004000100204000000000 -04800100040020000000000004040200000000010000002005000020000500000000000000400010004004000002000010400000000005000100204000000000 -04800100040020000000000004040280000000010000002005000020000500000000000000400010004004000002000010400000000005000100204000000000 +04000000000000000000000000000000000000090000010004000000000000000000000000400010004000000002000000000000000004000000200000000000 +04000000000000020000000000040200000000090800010005000020000000000000000000400014004004000002000000000000000004000000200000000000 +04000100000020020000000000040200000000290800010405000020000100000000000000400014004504000002000010000000000004000000200000000000 +04000100000020020000000000840200000000290800010405000020000100000000000000400014004504000002000010000000000004000000200000000000 1144 O(CCCC)C(=O)C1=CC(C)=C(NC(=O)CN(CC)CC)C(C)=C1 -00000080100000020000000001001040000000000210000800400200800040004000010000000010000000000000000000000000000001000100000000000000 -00000080100010020000000029001048040000000210008800400208800060004004010010010010000000000000008008000800000001000140000000000000 -80400080300010020000000029001048240000040210008800400208800060004004018010018010000000000010008028000800000401000140100004000000 -804000a1300010820010080029001048242000040210008800400208800060004004018010018010000000400010008028000800000401000140104004020100 +000000001000000a0000000200001040000000000210000800400000800040000000010000000010000004000000000000000000000001000100000000000000 +010020021000000a00000002000010c8040000840210008a00c00000800060000000010000008010000004000000000000010000000001000100020000001000 +810020021800000a00000002000010c8041000840210008a00c00000800060000020010000008010020404200000004080010040001001000500020000001001 +810020021800000a00000002000011c8051000840210008a00c00000800070000020010000008010020404200000004080010040401001200504020010001001 1145 FC1=CC=C(C(=O)CCCN2CCC(O)(C3=CC=CC=C3)CC2)C=C1 -00000000000000000000000001000000000001080000000000001004000040400400000000000010044001000002020000000000200100000008000000000000 -000000400000000000041040410003000020010800000000010010048004d2c00400000000010010044011000002420000000000200100040008000000000000 -000000402000000080841440410003000020010c00000401054010048104d2c00400000000010010044011000006428020800004200100040008000001000000 -000000402000010080841454610003000020010c02000401054030048104d2c00400000000010010044011000006428020800025204100042008000001000000 +0000000000000008000000000000000000000008000810000000000c000044000000000000000010044001000002000000000000200100000008000000000000 +0000000000000008001000400000010010000008000850000100000c2000c6800004080002000010044413000002000000040110200100000008000000000000 +0000200020000048009000440000010010000008000850010100000c2000c68000040a0002082010044413400002000001040110200502000008000000000000 +0000200020000048009800440000010410000008000854010100000c2000c68000060a000208241004441340000210000104011020070300000800000c200000 1146 O(C(C1=CC=CC=C1)C(O)=O)C1=CC=CC=C1 -00000000000000000000000000000000000000000000000000000000000000000000000000000010006800000002200000000100000004001008000000000000 -00000000000000000002004004100000000000000008000001000000000000100000000000000090006800000002200000000100001004041088000000000000 -0000000000080000008a004004180000000000000008000001000440000000100000000000000090006800000002200400100100201004041088000000000000 -0000000000080000008a004004180000000000000008000001000440000000100000000000002090006880000002200400100120201004041088000000004000 +00000000000000000000000000000000000000000000000010000000000000000800000000000010006000000002200000000000000004001008000000000000 +00000000010000000000004004000020001000000000040011000000000000100800100000000410006000000002200000000000000004041008000000000000 +00000000010001000080004004000020801000000000040011004000000000100800100000000412006000000002200400000000200004041108000001000000 +00000000010001000080004004080020801000000000040011004000000000100800100000000412006200000002200400000000200004041108000001000000 1147 O(CCC(C)(C)C)C(=O)N -00400000040000000000000000009000000000000000000002000000000000084000000000000010000000000000000000000000000000000000000000000000 -00400000040000000000000000009000100000000000000002000400000008084010000000000010000000080000000000000000000000000000000000000000 -00400000040000000000000000009000100000000000000002000400000008284010000000000011000000080000000000000000000000000000000800000000 -00400000040000000000000000009000100000000000000002000400000008284010000000000011000000080000000000000000000000000000000800000000 +00400000040000000000000000009000000000000000000002000000000000080000000000000010000004000000000000000000000000000000000000000000 +00400000040000000000000000009000100000000000000002000020000008080000000000000010002004000400000000000000000000000000000000000000 +00400000040000000000000000009000100000000000000002000020000008080000004000000010002004000400000000000000200080000000000000000000 +00400000040000000000000000009000100000000000000002000020000008080000004000000010002004000400000000000000200080000000000000000000 1148 ClCCN(C1=CC=C(NC(=O)CNC(=O)C)C=C1)CCCl -04000200000001000080000004000000000002000000000000080000800100000000000000000010004000000000000000000000000000000108200000000000 -04100280080003000080000004000000000002000000000000182020800100080004000000000010004000000800000000400000000020000108224000000000 -04100280080003000080000004000020000202000000000008182020800100280004000000000010004000000808008000400000000420000108a24000000000 -041002800820030000800000040000200002020000080000081820208001022800040000000000100840000008080080104000000084a0002108a24000000000 +04008200000001000000000000100000000012080000010000000000800000000000000000000010004000000000000000000000000000000108200000000000 +04008280080001000000000001100000800012092800010000000000800000004000000000000814004000000000000000002100000000200108200000000004 +14008280084001000000000001110000800012092801010100000000800000004000000410000814004000000000000008002100000000200108200000001004 +14008280084001000000000001110000800012092901010100000000800001404080000410000814004000000000000088002900000000200108200800001004 1149 BrCC1OC1 -00000020000000000000000000000020000000000100000000000000000001000000000000000000000000000000000000000000000000000000000000010000 -00000020000000000000000000000020000000080100000000000000000001000000000000000000000000100000000000000080000000000000000000010000 -00000020000000000000000000000020000000080100000000000000000001000000000000000000000000100000000000000080000000000000000000010000 -00000020000000000000000000000020000000080100000000000000000001000000000000000000000000100000000000000080000000000000000000010000 +00002020000000000000000000000020000000000100000000000000000000000000000000000000000000000008000000000000000000000000000000000000 +00002020000000000000000000000020000000000100000000000100000000000000000000000000000000100008000000000000000000000080000000000000 +00002020000000000000000000000020000000000100000000000100000000000000000000000000000000100008000000000000000000000080000000000000 +00002020000000000000000000000020000000000100000000000100000000000000000000000000000000100008000000000000000000000080000000000000 1150 [Cl-].O(C1C[NH+](C)CCC1)C(=O)C(OC)(C1=CC=CC=C1)C1=CC=CC=C1 -00000002010c00000008000000100000000002400000000000000000000000000080000000000010004008002002020000000080000000000008000000000000 -80000002010c00000008004000100000080002400000000081000004000000002090180400800010004008002002020000000080010000000008020000000008 -80000002010c00000088004000100000080002440000000081000004000000002090180400a00010004008002012020000000080010000020108820000000228 -80000202010c00000088004000100020080002440000000081000024000000002090180400a0001000400a002012020000000080010000420108820000000228 +00200000010c00000008000000100000000002400000000000000000000012000080000000000010004008002002000000000080000000000008000000000000 +00200000010c00000008044000100000000086401000200083000084000012000080100000800010004008002002000000000080000000040008000000000000 +00200000010c000000880440001000000000864410002000830200840200120001809000008000100040080021020040800000c0000010040008000080000000 +00202000110c000000880440001000000000864410002000830200840200120001889000008000100040080021020040800000c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c0020000004a00010004000400002000000010000008000000048200000804000 +000000044000032040000000200000000082080100000000410001000148001c0020000104a00110004000400002000000010000008000000048200000804000 1153 [Br-].O(CC[N+](CC)(CC)C)C(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000000000000001020000002000010004000000000000000004000010008000010004000002002000000000001000000000008000000000000 -0000000000000000000000400000102000008200001000400100000400000000400111000800001000400080200200000000000300000000000a080000000000 -0000000000000000008000402000106000008204001004400100020c00000000400111000800001000500081200200000000002300000000000a080000000000 -0000000080000000008000402000106000008204001004400100020c00000000400111000800001000500081200200000000002300000060000a08000008000a +00000000000000000000000000001020000002000010004000000000000000000000010008000010004004002002000000000001000000000008000000000000 +0000000000000020000000400000502000000200001000400100000400000000000011000800009000400480200200004000000100000000000a080000000000 +0000000008000020008000410000502800000204001004400108000400000000000011000800009000400481200200004000000100000002000a080000800000 +0000000008000020008000410080502800000206001004400108000400000040000011000800009000400c81200210004000000100000002000a080000800000 1154 C1(C(C)(C)C)CCCCC1 -00000000000000000000000000008001000000000000000000000000000000400080000000000000000000000000020000000000000000000000000000000000 -0000000000000000000000000000801100000000000000000000010000000040008000000000c000000000000000020000000000001000000000000000000000 -0000000000000000000000000000801100000000000000000000010000000060008000000000c008000000002000020000000000001000000000000000000000 -0000000000000000000000000000801100000000000000000000010000000060008000000000c008000000002000020000000000001000000000000000000000 +00000000000000000000000000008001000000000000000000000000000010400080000000000000000000000000000000000000000000000000000000000000 +10000000000000000000000004008011000000800000000000000000000010400080000000008000000000000000000000000000000000000000000000000000 +10000000000000000000000004008811000000804000000000000000000010400080000000008000000000000000000000000000000000000000004000000000 +10000000000000000000000004008811000000804000000000000000000010400080000000008000000000000000000000000000000000000000004000000000 1155 O1CCN(CCCN2CC3C(=CC=CC=3)C2)CC1 -00000000000000000000000000000000002000080000000000001000800040000400000000000000404000000002000040000000000000000000000000000000 -00000000000000000004100000000000002004080000000001401000800060000400000000048000404000800012000040080000000000000000000000000000 -00012400000000000004100100000000002005080000000011401000800060000400000002048100404000800052000040080000400004100000000000000000 -000124000000000000041005800000000020050800000000114010008400e0000400800002048100404000800052000040080000400004100010000000000000 +00000000000000000000000000000000002000080008100000000000800040000000000000000000004040000002000040000000000000000000000000000000 +00000000000080000000000000020000002002080008100001400002800040002000000000000000004440000002003040000100000000000000000000000000 +00000000000180000000000000420000042002880008100001400002800040002000000100400000004440010002103050000100000020010000000000004000 +00000000000180000000002001420000042002980208100001400002800040002000000100400000004440010002107050000110000020010000000000004400 1156 O1C(CC(CC2C3C(=CC=CC=3)C=CC=2)COCC[N+](C)(C)C)CCC1 -00000020000000000000000000001040002000000000004000004000010000000080000000000000006000080012020000000000000000000008000000011000 -0000002000200100400008000002304000a0000000202040011040000104000000840000050000c000e200080012028000000000400000000008000000011000 -0000002408200100400008000002304000a0001000202c400110400001040080008400040f1000c000e2000801120284800002004000010c1008000800111000 -0000802408210100400008000082304000a0001000202c400118400211040080008400040f1010c000e2004801120284800002004000018c1408000800111000 +0000002040000000000000000000100000200000000000400000000001001000008000000000000100600000001a000000000000000000000008000000001010 +0000002040000000181000000108110000a2000000600040010000008100100000a000010400000100e00100001a008008000000000000100008200000001010 +0000002c40020000581000008108150000a2000000600040010000008100100001a408010480000100e10100001a00c00800000001000010020834000080d410 +0000006c40020000581000008108158001a2000000600060810000408110100031a408010480000100e10100001a00c00800000801000010020834000080d410 1157 O1C(CC(CC2C3C(=CC=CC=3)C=CC=2)C(OCC[NH+]2CCOCC2)=O)CCC1.OC(=O)C([O-])=O -00000022000000000001000000001040002000000020000000100000010000004080000000000210006000080002020040008000000004000008000000098000 -0000002200200204000100002000304000a0000000202000015000010104200040840000050022d0006200080002020040008400400004000008010000498000 -000802260020020400010001200030c000a000100824a600015000010104208041840000051022d00062000803020200c00084004000050c1008010800498000 -000802260020120400810001200030c000a000101824a600015000031104208041840000051022d00062000803020200c010840040000d0c10080108004d8010 +0000002040800000000000000000100000200000082000000010000001011200008000000000001100600400000a000040008000000004000008000000008000 +0000002040800000180008000108100000a200000820000001d000208101120000f000010400101100e01400000a001068008008000004000008204000008000 +0080002440820000580088008128100000a200000a20000001d208208121120000f008010480101100e01400000a00106800900801000400000834400080c020 +0080006440820000580088008128100001a280000a20040001d208208121130000f008010480101100e01400000a00116a00900801000408040934400080c020 1158 [Cl-].O(C(C[NH+](CC)CC)C)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 -00008000000000000000000000104000000002000010000000000000000000000000000000000214004000000002000000000100000010000408000000000002 -00008800000000000800004000104000000002900418000001000000000000000000000000000294004000000003000000000100000010200408000080000002 -0000880000000000088000600018400400001290041800000100000000000c000000000000000294006000000003000000000140010010200408000080000002 -0000880000000000088000600018400600001290041800000100000100000c000200000000000294006000001003000000000160810010200408000080000002 +00008000008000000000000000104000000002000010000000000000000000000800000000000014004000000002000000000000000010000408000000000002 +00008800018000000000004000104000000002802010040001002000000000000800000400000014004000000003000000000000000010200408000000002002 +00008800018000040080004000104000000002802011040001002000000000000800000400000054104002000003000040000000000010200408000001002082 +0800880001800004008020400010400000000280201104000100200000000000080000040000005410400200000300004c000000000050200409000001002082 1159 ClCC[NH+](CC[NH+](CC1=CC=CC=C1)C)CCCl.[Cl-].[Cl-] -05008000000002000000000000100000004000000000000000004000000000000000000000000000004000000002000000000000000000000008200000004000 -0500c000000002000000004000100002244000000800000001004000000008000000000000000000004000000002002000000000000000000108200000004028 -0500c000000002000480004000100002244000000880000001004000000008000000000000000010004000000082402011000000000000008108200000084028 -0500c000000002000480004000100002244000000880080001004000000008000200004000000210004000000083402011400000000000008108200000084028 +04008000000002000000000000100000004000000000000000004001000000000000000000000000004000000002000000000000000000000008200000004000 +04008000000002000000004004100000244000000000000001006001000000000000000000000000004000002002002100000002000000020108200000004000 +040080000000020000c0014004120000244000000000000001006201008000000000000000000000004000002082002111000012000000020108200000004000 +042080040000020001c0014004920000244000000000000001006201008000100001000000000000004000002082002111000012000000020108200000004000 1160 O1C(CCCCCCCCCCCC)C1 -00000020000000000000000000000000000000000010000000000000000041000000010000000000080000000000000000000000000000000000000000010000 -000000a0000000000000000000000000000000000010000000000000000061000000010000000040880000000240000000000080000000000000000000010000 -000000a0000000400000000000000000000000000010000000800000000461000000010000020048880000000240000000000080000000000001000000010000 -000000a0000000400000240000000000000000000010000000800000000461800000010000020048880000400240000200000091000000000001000000010000 +00002020000000000000000000000000000000000010000000000000001040000000010000000000000000000008000000000000000000000000000000000000 +00002020000000000000000000000000400000000010000000000100001060000000010000000010c00000000208000000000000000000000000000000000000 +00002020000000000000000000200000400000000010000000800100001060000000011000020010c00000002208000000000000000000000000010000000000 +08002020000040000000200000200000400000000010000000c00100001060100000011000020010c00000402208000000000000000000000000010000020000 1161 O[C@@]12C3C([C@@]4([C@](O)(CC3)C[C@@H](O[C@H]3OC(C)[C@@H](O)C(O)C3O)CC4)CO)CC[C@]1(C)[C@@H](C1COC(=O)C=1)CC2 -00000000800800000000000000004000c00000000c00000000080024000008000000008000000040241000000000020000000000008101020424000000000000 -440000008248200800800804a0004002d00000020c000000000c00240020080000100090000000402410000080004200000000000081010b8425000020000000 -440004409248201800800c04a000400ad00400020c000000000e00260020090000100090001048402c90000080004208022040000291010b8425404820000000 -44000440924a201804800c44b000400ad00408020c002400000e00260820092000100090001049402c90100288404208022140000295018b9425404822000000 +00002050000800000000000040000000c00000000c00000000080004000018200000000000000040201000004008000000000000008101020420000000000000 +410020500008000080000c0040000200c80000100c00000004086004004018a000100000000400412010000040088100200a0001008101030420008008200000 +410020500008800180000c0060100200c90200100c00040004086004204019a003100008004580412010000040088300210a10010083110b0421008008240080 +412020500008804180000c0064102200c90200106c01240004086044204019a003100009004580e12010000040088300a10b30410083112b0425008008240081 1162 O(C1=C2C3C(=CC=C2)C(=O)N(C)C(=O)C=3C=C1)C -0000000000040000000000000a000000000000000000000020001000010000000100000000000400005000000202000000000000000000000008000000000000 -0400000000040000200000000a000040008000000000000020021000010002001100000084000420005002000202001000000000050000000008000000000000 -0400000000040020a00100000a00064000800000000000002042100001000200110000008440042000d002000202001000000800050000000008030020000000 -0c00010000040020a00100000a00064080800000010000042042100201000200110080008440042000d002000202001000000808050000001008030020000000 +00080000000400000000000002000000000000000000000020001000010000000100000000000400005000000202000000000000000000000008000000000000 +00080000000400000000000002000240008000020000000020001000010000021140000006000400005000800282001000000000000000000008020000000080 +00080000000c0008000000000200224000800002080000002000100001200002b148000006000400005000800282011000020000100010000008020000040080 +00284010010c4008000000000200224800a00002080000002000100401200002b148000006000400005000800282011080020000100010000008020000040080 1163 S(C1N(CCN(CC)CC)C2C(=CC=CC=2)N=1)C1=CC=C(NCCC)C=C1 -00400200000000020000000000000000000000000010200800001000001100020000010000000000005010000002000000000000000040020028000000000000 -204002800800000202040000000010000000000000102008010010000111000a0044010020000000005010000002000400800020002040220028000880000000 -204002800800000202048000000010200040000800102028010010008111000a004409002800002002d010000106000400800020002040620168000880000100 -204002800800004202848000000010200040000880102028090010808111000a004409002800002002d010080506040410800020002040620168000880404100 +00000208800008020000000000000000000000080018200800000000001000000000010000000000005010000202000000000000000000020008000000000000 +20000288880008020000010100000880000000080018220801008000001010080000010000000000005011000203001000800004000000020008000000000800 +2100028888000e0200000901000808800000000810192228010082000010100a0000010000100100005011004207801000800004400000020048000000000800 +218002a888000e0200000901002808800000000810192228010082012010100a00100100001001000050110042078015088000044000040200c8000100000800 1164 S(O)(=O)(=O)C(CCC(CCCC)CC)CCC(CC)CC -00000000000000000000000000008002000000000010004000000000002040000000010000008000000000010000000000000000000000000000004000000000 -0000000800000000000200000000a002000000000010006000000000002060000000010000008000000a00010000000080000000000000000000004000000002 -0100080800000020000200000000a00200080000001000600000000000206000000001000000c000000a00010000000080000000000000000204004000000002 -0100080804000020000200000000a00200081010041000600000000000206020000001000000c000000a00010000200080000000000000000205004000000002 +00000000000000000000000000008002000000000010004000000008002040000000010000008000000000000000000000000000000000000000004000000000 +00800000000000000000000000008002020000400010004000040008002060000000010000008008800004000000200000000000000000000002004000000000 +00a00000000004000000080000008002020000400014004000040008002060000000010000008008800004000200200000003000000000000002084000000000 +00a00000000004000000080000008002020040400014024000040008002060201000010000008008800004000200201000003040100000000002084000000000 1165 ClC(CC(Cl)(Cl)Cl)CO 00000000000000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000024010000000020000080000000 -00000000000000400000000000000002000000000000000000000000000000000800000000000000000000000000000000000024010000000024000080000000 -00000000000000400000000000000002000000000000000000000000000800000800000000000000000000000000000000000024010000000024000080000000 -00000000000000400000000000000002000000000000000000000000000800000800000000000000000000000000000000000024010000000024000080000000 +00000000000000400000000000004002000000000000000000000000000000000800000000000000000000000000000000000024010000000024000080000000 +00000000000000400000000000004002000000000000000000000000000000000800000000000000000000000200000000000024010000000024000080000000 +00000000000000400000000000004002000000000000000000000000000000000800000000000000000000000200000000000024010000000024000080000000 1166 ClC1C=C(OC(C)C(O)=O)C=CC=1Cl -00000000000000000000000000000000000002000000000000000000000000000000001000000010002000000000200400000000000005001008000000008000 -00000010000000000000010000000000400002000000000010000020000000000000001000000010002000000000200400000000000005001148000000008010 -00000010000000000002010000000008400202000000000010000020000040000000001001000010002000020000200400000000000005001148000000008010 -00000110000000000002010000000008400202000000000010001020000040000000001001000010003000020000200400000000000005001148000000008010 +00000000000000000000000000000000000002000000000100000000000000000000000000000010002000000000200400000000000005001008000000008000 +00000010000000000000000000000000000202000000000110000000200000000000000000000010002000000000200400000000000005005148001000008010 +00000030000001000002000000000000000202000000800110100000200000000000000000000010002000000000200400000010010005005148001000008010 +00000030000001000002000000000000000212000002800110100000200000000000000000000010002000000000200400000010010005005148001000008010 1167 [Cl-].O(C1C=C2C(CCN3C2CC(CC2[NH2+]CCC4C2=CC(OC)=C(OC)C=4)=C(CC)C3)=CC=1OC)C -00000100000400000010000100100000000200000012000000000000900000000510000000000402400040000000080010000000000001000000000000000000 -00002100000400040010010100108004000200000012080001000008900010040510100000080402400040000000083010000010000007000000010040010200 -2440210000040004001101010010901400820001001208040120800890001204851010080008040241104000000a083050000010000007000000010440014200 -24402108100400040251011100109014008200010012480401208008d000120585191408000804026110c800000a083050000014000007080000056440014200 +00000100000400000000000000110000000210800010100000000000800010000110000000100402000040000000000010000000000001000000000000000000 +00000100008440800000010000118200000210880010100008000000c00030040110400000100406000040000200003010000110000001000000010002000800 +000021000084608a0000014000118620201210880010100008800000d02030040110488000100406001040000200003010000110000001000010010122000801 +00002100008460ca0000094000118622201290880010100008c10000d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c000000000000060000040010000000000800000000200000080000000000010000000000000000000 +0000000000000000000000000020100000008000005000c000800000000060000040010000020000800000000200000080000020080010000000000000000000 +0000000000000000000000000020100008008000005000c000c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c00002000000001000000004000040000000000000000000040040010000020000000000000100020400000200000400 -0000000002082200240012001a004000c000020000000010000000440000400000050000000000400c2240010400020000600400000100020400000200800400 -2040000402082200240012005b004008c400020020000010000201440020410000250000080000400c2260010400020001601400000100020400800600800400 -2140000402082600240012405b106008c400020020000010000201440020412000250010080000408e2261010400420001609600200100020400800601804400 +00000000000000002000020000004000c0000200000000000000000c000050001000000000000000200040004000000000000000000100020400000000000000 +80000040200000006000060800006200c0000200000000010000004c000050001040000000000200210040104400000000420000800100020400800000010100 +80000040200000806000060800006200c0000210000000010100404c0488700010400000004002002100401044000000106a4001820100028480800020010300 +a0000040200800806000060800006200c0004a10000000010100404c0588700010400400004002002100601044020000106a400182018002c480a10120210300 1171 [Hg](Cl)CC(OC)CN1C(=O)CN(C)C1=O -00800000000400100000040002000080000000000000000000000000800001000020000000200008001000000000000000000000000000000020200000000000 -00800810000400100000040042000080000000000000800000000000800101800020004080200008801000000000000000000000000000004020200000000000 -00801810000400100000040042000080000040000000800000000000800101900020004080200008801000000000010040000000000020004020200000000000 -00801810000400100000040042000080000040000000800000000000800103900020004080200008801000000001010040000000000020004020200000000000 +00800108000400100000040002000080000000000000000000000000800001000020000000200001001000000000000000000000000000000000000000000000 +02800108000420100000040002100080000000000000880000040000800081000020000000210001001000000000000000000002000000000000000000010000 +02808108000420100000040002100080000000000020980000040000800081000020000000210001001000000000000000000002000000000040000000010020 +028081080004201000000c0002100080000000000020980000040004800081000020000000210001001000000000000000000002001000000040000000010020 1172 O(C(C(CNC)C)(CC1=CC=CC=C1)C1=CC=CC=C1)C(=O)CC -00004000000000000010000000088002000002000010000000004000000000000000800001000010004000002002000000000020000001000008000000000000 -0000400000020000001000400008800220000200001000081100400408000000080090000100001000400000200200000100002004400100010e000000000000 -0200400000020000009000400008800620000204001020081100400448000000080290000100001000400000240202000100002044400100010e000000080020 -02404000000a0000009000400008c00620000204001020081100400448000000080290002100001000400000240202000100002044400100410e000000084020 +00004000000000000010000000188002000002000010000000004000000000000000000000000010004000002002000000000020000001000008004000000000 +00004008000000800010004000188002200002000010000011006004000000000000100000000010004002002002004000000020020001000108014020000000 +00004008000020800094005000188002200002040010200011806004000000000000100004002010004002002002004001001020020001080108014028000000 +00004008400020800094005000188002200002040030200011806004000000000000100084002210004002002002004001001020020001180108014028004000 1173 ClC12C(Cl)(Cl)C(Cl)(C(Cl)=C1Cl)C=C2 -00000080000000000000000000000000000000000000000000000000000020000000000001000000000000040000000000000080000000000000002000008000 -00000080000000000000000400000000000000000000000000000000800020000000000001000000204000040000000000000080000000402000002800008000 -00000082000000000000000400000000000000000000000000000000800020000000000001000000204000040000004000000080000000412000002800008000 -00000082000000000000000400000000000000000000000000000000800020000000000001000000204000040000004000000080000000412000002800008000 +00000080000000000000000000000000000000000000000000000000000020000000000000000000000100040000000000000000000000000000002000008000 +00000080000000000000200000000000000000000000000000000001000020000000000800000000000100040000000008000000000000000000002000008000 +00000080000000000000200000000000000000000000000000200001000020100000000800000000000100040000000008000000000000000000002000008000 +00000080000000000000200000000000000000000000000000200001000020100000000800000000000100040000000008000000000000000000002000008000 1174 O=C(NC)CCCCCC -00000000000000000000000000080000000001000010000000000000800040000000010000000010000000000000000000000000000010000000000000000000 -01000000000000000100000000080000000001000010000000000000810860000000010000000010800000000200000000000000000010000000000000000000 -01080000000000000100000000080800000001000010000000000000810860040000010000020010800000000200000020000000000010000000000000000000 -01080040000000000100000000080802000001000210000000000000810860040000010000020010800000000200000020000000000010000000000000000000 +00000000000000000000000000080000000000000010000000000008800040000000010000000010000000000000000000000000000010000000000000000000 +00000100000000000100000000080000000000000010000000000018800060000000010000100010800000000200000000000000000010000000000000000000 +00000100000000000100040000080000000000000010000000000018800060000000050000120010800400000200000000000000000010000020000000000000 +00000100000000800100040000080000000000000010000000000018800060000000050000120010800400000200000000000010000018000020000000000000 1175 C(C/C=C(/C)\C)(C)C -00000000000000000000000000004000000002000200000000000000000000000000000000000000000000010000000000000000000000000000000000000020 -00000000000000000000000000004000000002000200004000020000000000020000000000000000000000010000000000000000000000000400000000000020 -00000000000000000000000000004000000002000200004000020000000000020000000000000000000000010000000000000000010000000400000000000020 -00000000000000000000000000004000000002000200004000020000000000020000000000000000000000010000000000000000010000000400000000000020 +00000800000000000000000000004000000002000200000000000000000000000000000000000000000000000000000000000000000000000000000000000020 +00020800000000000000000000084000000002000200000008000000000000020000000000000000000000000000000000000000000000000000000000000020 +00020800000000000000000000084000000002000200000008000000000000020000000000000100000000000000000000000000000000000000000000000020 +00020800000000000000000000084000000002000200000008000000000000020000000000000100000000000000000000000000000000000000000000000020 1176 O=C(N/N=C(/C)\C)C1=CC=CC=C1 -00000000000000000000000003000000008002000000000000020000000000000000000000000010004000000002000000040000000000000008000000000000 -00800000000000000000004007000000008002000000000001020000000000000000000000000010004000010002000000040000000000100208201000000000 -00800008000000000080004007000000008002040000000081020000000000000000000100000030006000010002000000040000000000100208201000000000 -00800008000000000080004007001000008002040000000081020000000000000000000100000030306000010002000000040000000000100208201000000000 +00008000000000080000000002000000000002000000000000020080000000000000000000000010004000000002000000000000000000000008000000000000 +00008000000000080000004002000000000002140000000001020080008000000080000000000010004000000002000040000000000000000208000000040000 +08088000000000080080004002000000000002140080000001020080008040000080000000000010004000400002000040000000000000000208000000040000 +08088000000000080080004002000000000002140080000001020080008040000080000000000010004001400002000140000000000000000208000000040200 1177 [O-][N+](=O)C1=CC2C(CN(CCCC)CCCC)=CNC=2C=C1 -00002000000000000000000008000000000000000010000800020048000140000000010000000002000000080000000000000000800001000008080010000000 -00002000000000000100000088000000080000000090000813028048000160000010090000000402000000080002000000000000800041000008080010000800 -100020000400100001000000980000000a2000000090000813028048000164001010090000000402000000480002000000000040800051200008080010000810 -100021000401100001000000980100000a20000000b0000a13028048000164001010090000000402000801480002000002000040800051200008080010000810 +00082000000000000000000000000000000000080010000800020048080040000000010000000003000000008000000000000000800001000008000000000000 +00082000000000000002000080000200080201080010000820020048084060000200010800000003000000008001400000000008900001000008000000000000 +2008208000000000100200108010020008020108001100082002004808406000020001080000200308000000800140000000000cb08081000008000000000000 +2008208000000000100200109010020008020308401100082002204808406000020001080000200308040220800140000000000cb0908100002a000000000000 1178 Cl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lC1=C(NC(=O)CF)C=C(Cl)C=C1 00000000000000000000000000000000000000000000000000000000800000000000000000000010000000000000002400002000008001000108000000008000 -00000000000000002008000000200000000000000000000000000000800000002000000400000018000000400000002400002000008001000308000000008000 -00010000000000002008000000200000000040000002800000000000840000002000000400000018000002400004002400102000008001000308000000008000 -00010000000000002008000000200000000040000002800000000000840000002000000500000018000002400004002400102000008001000308000000008000 +00000000000000000008000000200000000000000000000000008000800000002000000400000018000000400000002400002000008001000308000000008000 +00200000000000000008000000200000000000040002400000008000860000002000000400000018000000400000002400102000008021000308000000008000 +00200000000000000008000000200000000000040002400000008000860000002000000400000018400000400000002400102000008021000308000000008000 1180 ClCCC1OC2=C(C=C(N)C=C2)C(=O)N1 -040000000000040000000080080000000000040000000000000000000000000000000000000000000810010000000000000000000040010000a8200000000000 -040000000000040000020180080000000000040000800000021000000000000000000000000000000810010000100000000000080040010006a8200008000000 -040000000800040000020180080080000002040000800004021000000000020000000000040000040910010000100000000080080041010006a8200008000000 -040000000800140000020180080080000002040000800004023000000000020000000001040000040910210000100000000080080041010006a8200008000001 +040800040000040000000000000000000000040000000000000000000010000000000000000000000010010000000000000000000040010000a8200000000000 +040800040000040000020000080000000000050001808000001000000010000000000000000000000011010000030000000800000040010000a8200000000001 +040800040002040000030000080000000000050001808000021000010010000000800800400000040011010000030000000800000040010000a8610000000001 +040800040102040000030800080000000000050001808000021000411090000000800800400000040011010000030000000800000040010000a8610000000001 1181 O1[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)C1O -00000000010000000000000000000000000000000800000000000000000000000004000000000000000000000000000000000000000400000420000000000000 -00000000010000000000002000000000000000000800000400000000000008000004000000001000000080081000000000000000000400000420000000000000 -00000000010000080000002000000000000001020c00040400000000000008000004000000001000000081081000000000000000000400000420000000000000 -00000000010000080000002000000000000001020c00040400000000000008000004040000001000000081081000000000000000000400000420000000000000 +00000000000000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000000200400000420000000100000 +00000000000000048000000000080000000000000800000000000000000010010000000000000000000000004000000000000000200400000420000000100010 +00004000004000048000000000080000000000000800000000000000000010050000100000000000000000004000000001000000200400000420200000100010 +00004000004000048000000000080000000000000800000000000000000010050000100000000000000000004000000001000000208400000420200000100010 1182 O1C2=C(C=CC=C2C(OCCN(C)C)=O)C(=O)C(C)=C1C1=CC=CC=C1 -00000080000000000010020018021840000000000200000004000000000100006000000000000010005000000002000000000000000000000008000000000000 -00000488002000480010024018021a40008000020200000005080008000100006000000004000050005000000002000000000880030000000808008000000000 -02000488002400480890024018021a4000880002020000020508000800014040600000020408005000510000000a0000010008800b0000010808008000000088 -020004880024024858d0424018021a4000880002020000820708000c00014040600000020608005000510200000a0000010008800b0020010808008000000088 +00080000400000000000020010021800000000080200000004000000000000002000000000000010005004000002000000000000000004000008000000000000 +01180000400000000200024018021a00000000080208000005000000000000802020400004000010005004000082000200000000000004000408200000040880 +01180000400100000280024018021e00000000180208000017200000000000802020410004004010005004800082000208100000400004000588200000042884 +011c00004001000002a0024018021e000000001a0208000017280000000000802020414004004110005004800882000208100000440004000598200020042884 1183 N1CCCCC=1C1C=CC=NC=1 -00000000000000000000000000000040000000001002000000400080000000002080000000010000000004000002000000000000000000000008000000000000 -00084000400000080000010008000040000010001002000000401080000000002080000000010040000004000002000008000000000000002008000000000004 -000a4020440000080000010008001040000010001003000000401080000880002080020000010040000004000002000008000000000000002008000000000004 -000a4020440000080000010008001040000010001003000000401080000880002080020000010040000004000002000008000000000000002009000000000004 +00000000400000000000000000000000000000001000000000400080000010000080200000010000000004000002000000000000000000000008000000000000 +001402004000000800000100040000000200100010000000004410800000100000a0200000010000000004000002000000000000000000000088000000000000 +001402004000000800000100040000000200100010100004004410800000100000a8220200030000000004000002000000020000000000000088000000020000 +001402004000000800080100040000000200100010100004004410800000100000a8220200030000000004000002000000020000000000000088000000020000 1184 SCC(O)C(O)CS -00000080000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000004000000000000100000 -00000080000000000000000000000000000000000000000000000010000000000000000000000000000400000000000000000000000024000000000000100000 -00000080000000000000000000000000000000000000000000000010000000000000000000000000000400000000000000000010000024000000000000100000 -00000080000000000000000000000000000000000000000000000010000000000000000000000000000400000000000000000010000024000000000000100000 +00000080000000000000000000000000000000000000000000000000000000000000000000000000000000000400000000000000000004000000000000100000 +00000080000000080000000040000000000000000000000000000000000000000000000000000000000000000400000000000000000004000000000000100000 +00000080000000080000000040000000000000000000000000000000000000000000000000040000000000000400000000000000000004000000000000100000 +00000080000000080000000040000000000000000000000000000000000000000000000000040000000000000400000000000000000004000000000000100000 1185 S(OCCC[N+](CCCOS(=O)(=O)C)(C)C)(=O)(=O)C.S([O-])(=O)(=O)C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1[N+]([O-])=O -80000000000000000000004000009000002000000040004000020008000040000000000000000002000000000000000000000020000101020010080000000000 -900000000080000100000840000090000020100000400040000200080000440000000400000000020048100000000000000000a0000141020010080040000040 -90000000008000010002084c104090000020100000402050000200080000440000000400000004020048100040000002000000b0000141020010080040000040 -90000000008002010002084c1040900000a0100000402050000600080200440000000400001004020048100040000002004000b0040141020010080050000040 +80000000000000000000004000009000002000000040004000020008080040000000000000000002000000000000000000000020000101000010000000000000 +94000000008000800000084000009000002010080040004000020008080040020800040000000002000816000001000000000020000101000010000040000000 +94080000008000800000084400109000442010080040004000020008080040020800040008000002000816014001000200000020000101040010000040000000 +940800000080008000000844001090006420120800408040000200080a0140020800040008000002000816014001400200000030000101040010000050000100 1186 OC(CCN1CCC2C(=CC=CC=2)C1)(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000004000000000000000000000080002000002001000800000000400000000000000404000002002000000000001000000000008000000000000 -0000204000000000400000400000000000000008000204000300100c800020000440100000000000604040002012000000080001000000000008000000010000 -000020480000000040800040000102008008010c020204001300100c800020000440100000000000604040002812000000080081200000000008001000090000 -00002048000000004080004000010240c008010c020204001300100c800020080442100000000000604040202812000000080081200000000018001000490200 +00000000000000004000000000000000000000080008100002000000800010000000000000000000004040002002000000000001000000000008000000000000 +00000000000000004000004000000200000000480008100003040404800010002040100000000000004040082002003000000001000000000008000000050000 +0000000800000000c0800040000002000420024c040a10000304050480001000204090000000000000c040082002003010000001000000008008001400050000 +0040000800000000c0800040000002000420024c040a10000304050480001400604090000000000000c040092002003010000003000000288008001400050000 1187 N1(CCCCC1)CCCN -00000000000000100000000000000000000000080000000000001100000040000480000000000000000000000000000000000000000000000000000000000000 -000000000000001000041800000004100000000800000000000011000000400004c0000000000000000000000000000000000000000800000000000000000000 -00800000000000100004180000010c100000000800000000000011001000500004c0000000000100000000000000000000000000000800000000000000000000 -00800000000000100004180000010c100000000800000000000011001000500004c0000000000100000000000000000000000000000800001000000000000000 +00000000000000100000000000000000000000080008100000000100000040000080000000000000000000000000000000000000000000000000000000000000 +000000000204001000000000000000100000000800081002000001000000400000c0000000000000000400000000000000000100000000000000000000000000 +000000000204101000080000000000100000000800081002000001000000500000c0000000400000000c00000000000000000100000000000000002000000000 +000000100204101000080000000000100000000800081002000001000000500000c0000000400000000c00000000000000000100000000000000002000000000 1188 O=C(N(C)C)C(N(CCC)C(=O)C=CC)CC -08000000000000000020020000000002100000000010000000000000000100000080010000000010000000000000000010000000000044000000000000000000 -08000000000000010020020000000002108000000010400000004000000100000080010000000090000404008000000010000000000044000100000010000000 -08000000000000010020020000000002108320000010400000004000000100000080010000000090200404808000000010000000000044000100100010000000 -08000008000000010020020000000002108320000010400000004000400100000080010000000098200404808000000010000000000044000100100010000000 +08000002000000000000020000000002000040080010000000000000000000000400010000000010000000000000000010000000000044000000000000000000 +080000020000002000040200000000020000400c0030000000044000000000000400018000000010000000000800000010000000002044000000000010000000 +080000020000082000040208002000020000400c0030000000044000000040000400038000000010000000000800000011000000002044000000000010000000 +080000020000082000040208002000020000400c0030000000044000000040000440038000000010000000000800000091000000002044000000800010000000 1189 N1=C2C(C=CC=C2C)=C(N)C2C1=CC=CC=2 -00400000000004000000000008000040000000800200000000000000011000000000000000000000004000000002000000000080000000000008000000000000 -00410000002804000000000008000040008000800200000001000000011000000000000004000000084004200002000000000081010000200008000000001000 -0141000500280400000000001800c060008002880200000001000000011080080000000004001000084004200402001000000081010000200008000000001000 -0141000500280400000000001800c060008002880200000001000000011080080000000006001000084804200502001000000081010800200008000000001000 +00080000000004000000000000000040000000800200000000000000011000000000000000000000004000000202000000000080000000000008000000000000 +00080000002004000008000000000040008000800200000001000000011000000000010004000000004020000282000000000080000001000008100000001008 +04080004002004000008000000404040008000800201000001000000051400000000010004100000005020800292000000000190000001000008100000041008 +04080004002004000008000000404040008000820a01010001000000051401000000010004140000005020800292000000000190000001000008108000041008 1190 O[C@H]1[C@H](C(O)(C)C)CC[C@@H](C)C1 -0000008000000000000000000000a000000000000400000080000000000000800000000000000000000080000000020000000001000000000400000000000000 -0000008000000000000000000000a000080000000400000080000100000800800000400000000000000080000100020000000001000000008400020000000000 -0000008000000010001000000000a000080000800400000080000100008800800000400000000000000080080100020000000001000000008400020000000000 -0000008000000010001000000000a000080000800400000080000100008800800000400000000000000080080100020000000001000000008400020000000000 +00000080000000000000000000008000000000000400000080000000000010000000000000000000000080000000400800000001000000000400000000000000 +00000080040100000000000000008000000000400400000080000000080010000000010000400000000080000000400800000001000000040400000000000000 +00000080040100000000000000008000000000400400000080000000080010000000010000410000000080000000400890000001000000040400000000000200 +00000080040100000000000000008000000000400400000080000000080010000000010000410000000080000000400890000001000000040400000000000200 1191 OC1=C(CC(CCCCCC)C)C(=O)C(=O)C2C1=CC=CC=2 -00000000000000000000000000020000000002000010000000000005010040000000010000000000027000010002000000000000000000000400000000000000 -02000000000100000000000000060000808002000810000001000005010060000008012000000000827000010202000000000000000000000400000000084001 -02000004800100000000000000060014c08012000810000041000085010060000008012080020000827080010202000000000000002000000402000000084001 -02000004800100000000000800060014c08012801810008061000085010060000008112080020000927080018202000000000000002000000402000000094001 +0000000000000000000000000002000000000200001000000000000d010040000000014000000000007000000002000000000000000000000400000000000000 +0000000000000000800000000002000080c00200001000000100000d010060000000016000100000807000000202000000000000000000000401000008004000 +0004000600000800800004000002000080c00200001000004100000d0100600000000160001200008070a0030282000000080000002000000401000108004000 +0004000600000840800004000002000080c00200001000004100000d1110620004000160001200008070a003028240000008010000a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c00400020304210001004008000000000001 -000004c0002110060000020020008840408000000000000001000000200100100020002000000000004001014102d00480020304210001004008000000000001 +00000000400000000000020000000800000000080000000000000008000000000800000008000000004001000002400000000000000001000008000000000000 +00000000400000000280020100000800040000080000020001000008000008000805000008000000004001000482400000000040000001000008200000000000 +0000200040000000038002010000080404002008000002000100000c000008000805000049800000004201080482400000000040000001000008200000000000 +0002204040000000038042010000080404002008000002100100000c000008000805000049800000004209080482400000000040000021000008200000000000 1194 O(C(=O)CNC1=CC=C([N+]([O-])=O)C=C1)CC -00000200000002000080000000008000000000000010000000020008000000004000000000000012004000000000000000000000000040000008080000000000 -00000280084002000080000000008000000000000010000000020108000000804004180000000012014000000000000000000000000040000008080010000000 -00020680084002000080000000108000000000000010400000020108000020a04404180000000012014000000000000000000000000040000008080010000000 -00020680084002000080000000108000000000400010400004020188000020a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a+] -80006100000800000000000000008040800000020000010000801000010040000000280008000000204001000002000000000020000000000028800000000000 -8000610000280002401000008c0080409080004300400108019090000302400000042800080100002040030d4002201000000020010000000828800000000000 -8020611400284402405806009c108040908010430040050a019090040302400040452800080100003240638d410220102000002181004180082c800000000000 -8021611400284402405c06009c109050929010470040050a019090040302400240472840090104243242638d5102203020000021810045c0086c800400000002 +80006108400800000000000010008000800000000008110000000000010140000000280000000000204001000002000000000020000000000008000000000000 +8000610a400a002000400000980080808082008000481108010000000101400810002a0000010002204001010282200100000020000000100828200008000000 +8000610e440a00a04240000c9810a08080c208808648910a018010002301401810006ac0008100023840014102822001000040a0000000100828200008002000 +8221611e540a00a04a40000c9810a08080da0880c648910a018090002301401c1000eac0018100a23840014102922201400040a000000610082832400800a000 1196 ClC(Cl)(Cl)C1N=C(C2=CC=C(Cl)C=C2)N=C(C2=CC=CC=C2)N=1 -00000000000000000000000001000040000000000000000000000000001000000000000000000100004000000002000000002000000000000028000000008000 -0600000000200000000002c081000040008010000000000101000000001000000000000000000140004000400002000000002000410000000028000000008000 -060000000022800020a002c081008040008010000000040101000080201000400000400080000140004000400002000000002000410000001028000000008000 -060002000022800020a002c091008040008010000000040101000080211020400000400080000140014000400082000000002010410220001028000000008000 +00000000400000000000000001000000000000000000000000000000001000000000000001000100004000000002000000002000000000000028000000008000 +00000000400080000000024001000000000000000000000101000000001000080020000021080100004000400082000000002000400004000028200020008000 +000080004000800010800240010000400440000100000001092000000010000800200200210c0100004800400082000000002000480004000028200020008000 +000080004000840110800240010000400440002100000001092010000010000800200200210c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a001000 1198 P1(O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO1)N1C=CC(N)=NC1=O)(O)=O -08000000100004000000000000000000000000000800000000000000401121000020002000000010001080000000000000400900000000000428000000000000 -18000000110004000000200000000000000080000800000000000001401121000060002014001010001080000004400000400900000400000428000000008000 -180010255500040000002000000000080400800008000000000000014011210000600020140418100010800000044000004009000044040004a8000000008000 -180010255500040800002000000004080410800008000000000004014011210000600020140418100010800001044000004009000044040004a8000000008000 +00002000100004000000000000000000000000000800000000000000401000000000002000000014081000000000000800400900000000000c28020000000000 +14002000100804000020000000000002000000000a00000000000000601000000000002010000014081000002000400800420900010000000c28020800010000 +14016000100804000020000020000002040000000a00800000201000601400000000802010000014081000002000440820421900010000008c68020800010000 +14416004100804000020400020000202040000000a00800000201000601400000000802010000014081000002000440820421900010020008c68020800010000 1199 S([O-])([O-])(=O)=O.O1C2=C(C=CC(N(CC)CC)=C2)N=C2C1=CC(=[NH2+])C1C2=CC=CC=1.O1C2=C(C=CC(N(CC)CC)=C2)N=C2C1=CC(=[NH2+])C1C2=CC=CC=1 -80000000000000020000000084008000200000808010000000081000011000002000000000000004004001000002000000000000000001000008000000000000 -80000040400008020000080084008000208400808010080409081004011000002004010000000004004003000002000000000000000201000008000000000000 -80000044400008021000280084008000a0840080801508042908100401100500200401000000000400400340000a0000080c0800400201100008000000000000 -80100044400008021000280084008002e0840080803508042909180401120500200411000000040400400340000a0000080c0800400205100008000000001000 +80000000002000020000000000008000000010808010010000001000011000002000000000000004004001000002000000000000000001000028000000000000 +8000000000200002000008000000d000408010808014090401001004011000002000084000000004004003000002001000000000000001200028000040008000 +8000000400200082008008040001d01040801080801409040100100505100000200008400000000400400b00800204188800000000000120002a000040008200 +8000000420a00082018008040001d01041801080805459042110100505100004200008400000000400400b80800204188800000000000120002a000040008200 1200 O=C1C2C(CC(C3C2(C)CCC(=O)C=3)C)C2C(C(CC2)C(=O)C)(C)C1 -000000000000000000000200000000218000020004020010000000040004000000000000000000100410c0000000020000000800000001120000000200000080 -000000008100000005081280000000298800020004420090000000050004000600a00000000000100410c0200000020000040800000001120000000200000080 -040040008100080005081380001000298800020004420890008020050024800600a00000000000100410c0282000022000040800000001120000000200201080 -040040008100080007081380001000298800020004430890008020050024840600a00000000001100414c02a2000022000a40800200001120400000240201080 +000000000000000000002000000000218000020004000000000000040004100010000000000000100010c0004000000000000800800101020000000000000000 +00000010001000004000a000800000218000020004000200000000040014100410040880001000100110c0204000000000000c00802101020080200000000000 +00000050001000004002a800800000218000220004200200140000044014100410840880001000300110c0204020000010000c00a42105020880200000000000 +00000050001000804002ac00a00000218002220024200200140000044414100410840880041000300111c0204021000010000c00a42105020880200000000200 1201 Cl[Si](Cl)(CC=C)CC=C 00000000000044000000000400000000400000000000002000000000000000000000000000000000000000000000000000000000000000000000000000000000 -00000002000044000000000400000000400000000000002000000040000000000000000000000000000000000004000000000000000000000000000000000000 -00000002000044000000000400000000400000000000002000000040000000000000000000200000000000000004000000000000000000000000000000000000 -00000002000044000000000400000000400000000000002000000040000000000000000000200000000000000004000000000000000000000000000000000000 +00000000000044000000000400000000400000000000002000000040000000000000000000000000000800000004000000000000000000000000000000000000 +00000000000044000000000400000000400000000000002000000040000000000000000000000000000800000004000000000000000000000800000008000000 +00000000000044000000000400000000400000000000002000000040000000000000000000000000000800000004000000000000000000000800000008000000 1202 N(=N/C1C(C)=CC=CC=1)\CCC(C#N)C#N -00000000080000000000000000000040000080000200200000000000000000000000040000200000004001010002400000000000000000000000000000000000 -00000000082100000000000000000040000880000200200001000280000001000000040000200000004001010002400000000010000000000000040020000000 -00000000082100000000000000001042000880000200220001000280040001000008040040200000004001010002400100000010002004000000040020000000 -20000000082100000000000000001043000880000200220001000288040021000008040040200000004001010002400100000010002004000001040020000000 +00000000000000000000000000000040000080000200200000000008000000000000040000200000084001000002400000000000000000000000000000000000 +00400000002000000000000000000040000080000200200001000008000005000002040000200200084001000002400000000014080000000000000000000001 +00400000022000000000000000000040000080200200200001000208000025000002048000200208884001000002404000000014080004000100000000000001 +00400000022000000000000000000040000080200200200001000a08001025800042048000200208884001000006404000000014080004000100000000000001 1203 [Cl-].O1C2(CCC(C)(C3=CC=CC=C3)CC2)OCC1C1[NH2+]CCCC1 -000000000080000000000000001000008000000000000000000000051000210800900000000000000040030000020a0000000000000000000008000000000000 -040000000080010000400040001000428080100001000000010000051000e18800900000000260000040030000820a4000000000000000000008000000000000 -840000000280010010c00040009004428080100001000001010000051000e188009000008802600000400300008a0a4400000000000010000008001400020080 -848000000280010010c00041009004428080100001800001010040059080e188009000008802620000400300008b0a4400000000000410000008001400020080 +00002000008000000000000000110000800000000000000000000005000010000090000000000000004403000002000000000000000000000808020000000000 +010020000080000020000040041100428000000008001000010002050004d0800090000000000000004503000002040000000040020000000808020000000400 +0101200000800001a0800040041100428000051008001001210042050104d0800090000200000000004503000002040000000050020400040808020020000400 +0101200040800001a0800040041100428400051008041001210052450304d08000900002000000000045030000020400000000500204000408080e0020000400 1204 O(CCN(CC)CC)C(=O)C(C1=CC=C(OC)C=C1)C1=CC=CC=C1 -00000000000400020000000000001000000000000010000800000000000100004100000000000210006000000002000000000100000000000408000000000000 -00000010000400020000004000001000000000100418000801000000000100024124100000000290006002408002000000000100022000000c08000000400000 -000000100004000201800040001810000000001004180008010000000001080241241000000002d0006002408002000000000140233000404c08000080400000 -000000100004080201800040001810000100001004180008210110000001080241243000000002d0006002408002000000000140233000404c28000080400000 +00000000008400020000000000001000000000080010000800000000000000000900000000000010006004000002000000000000000000000408000000000000 +00100010038400020000004000001080040000080010040801002020000000000900100400000010006006400002000000008000000000000408000000080000 +001040100384000200800060000010a00c0000680010040801002420000000000900100480000010006006400802000000008000000001000408000001080080 +001040100384000200800060000010a00c0000680010040801002520000410040900100480000010006106600802000000008001000001008408000001084080 1205 C12C3C(=CC=CC=3C)C=CC=1C=C(C)C(C)=C2 -00000000100000000000000008000040000000000200000020000000000000000000000000000000004000000002000000000000000201000008000000000000 -00000000102000040000000008000040200000000200000020001000000000000040800004400000004000000082000010000000010201000008400000000001 -002000001020400400808002080000402022000202000000200010000200002800408000044000000040000000c2080010000000010201000108400000000001 -002000001020400400808002080020402022000202000004200010004240002800408000044100000840000000c2080010000000010201020108400000000001 +00080000500000000000000000000040000000000200000020000000000000000000000000000000004000000002000000000000000201000008000000000000 +00080000500000000000000000000040200001000200000020000000000800000040800004000080004000000082000010000080000201000008600004000000 +002880005001100000800000000110402000010002000000200000000008000080409000040000800040000000c20000100a0080000201000008602004000000 +00288000500110000084080000011040200001000200000020000000000800008040d000040000800040000000c20000100a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c00010000800000000000000354000001000000a000030000100204014001000003000000000000400001200088000000020018 -0000400400000400000200008c00010010800000000800000354000001000000a000030000100204014001000003000000000000404001200088000000020018 +000800000000040000000000000000000000000000000000000000000100000020000000000000000040010000020000000000000000010000a8000000000000 +000800000080040000020000080040000080010000000000811000000100000020000000000400000040010000022010000000000000010000a8000000000000 +000800840080040000020000080040100080010400000100811001000100002020800000006400040040010000022010000000000000010001a8000000000008 +0008208400800400000200000c0040100080010400000100811001000100002020800000006400040040010000422010000400080000010001a8000000000008 1208 O=C(C/C(/C)=C(/C#N)\C#N)C 00000000000000000000000000002000000002000020000000000000000010000000000000000010020001000000000000000000000004000000000000000000 @@ -7248,82 +7248,82 @@ O=C(C/C(/C)=C(/C#N)\C#N)C 00000100001000000000000080002000000002080020000000040000000010000000000002000010020001000000000001000000000004400000000000000000 1209 N(=N/C1C=C(C)C=CC=1)\C(C1=CC=CC=C1)C(C#N)C#N -00000000000000800000000000000000000080000200001000000000000000000000000000000000004001000002600000000100000001000008000080000000 -000000000000008000820044000000008000c0002208001001000000000000000200000104000080004001000002600010000100400001000008000080000000 -00001020000000800082004c000a00008000c0002208001001000200000000000220000104000080004201000002600010000100400411000008000080000400 -00001020000004800082004c000a00008000c0002208011001000208000000000220000104000080004201000002600010000100400411000008000080000400 +00000000000000800000000000000000000080000200040000000000000000000800000001000000004001000002600000000000000001000008000000000000 +00010000210000800002004000000000000080000208040001000001000400000a00000105000000004001000002600010000000400001000008000000004000 +00011020214000800082004800020000000080000208040001000001000400001a00000105002000004201000002780010000000400001000008000001004000 +0001102021c0008000820448000a0000000080010208040001000001000400001a00000105002000004201000002780010000000400001000008000003004000 1210 O[C@H]([C@@H](O)C(O)=O)C(O)=O.N(CC)(C)C(N)=N 00080000040000420000020000000000000000000010000004000000000000000000000000000010000000000000200000000000001004000000000000000000 -040c00000400004a0000020000000000000000000010000004000000000000000000020000000010004000000000200000000000001004000000000000000000 -040c00000400004a0000020000000000010000000010000004000000000000000000020000000010004000000000200000000000001004000000000000000000 -040c00000400004a0000020000000000010000000010000004000000000000000000020000000010004000000000200000000000001004000000000000000000 +040800000400004a0000020000000000000000800010000004000000000000000800000000000010000000000000200000040000001004000000000000000000 +040800000400004a0000020000000000000000c00010000004000000000000000800000000000010000000000000200000040000001004000000000000000000 +040800000400004a0000020000000000000000c00010000004000000000000000800000000000010000000000000200000040000001004000000000000000000 1211 O=C(N1CC1)N(C)C -00000000200000000000020000000000000000000000000000000000000000000400000000040010000000000000000010000000000000000000000000000000 -00000000200000000000020000800000004000000000000000000000000000000400000000040010000000000000040010000000000000000000000000000010 -00000000200000000000020000800000004000000000000000000000000020000400000000040010000000000000040010000000000000000000000000000010 -00000000200000000000020000800000004000000000000000000000000020000400000000040010000000000000040010000000000000000000000000000010 +00000000000000000000020000000000008000000000100000000000000000000000000000040010000000000000000010000000000000000000000000000000 +00000000000000000000020000000000008000000000120000000000000000000000000200040010000000000000000010000000000000000000000000000410 +00000000000000000000020000000000008000000000120000000000000000000000000200040011000000000000000010000000000000000000000000000410 +00000000000000000000020000000000008000000000120000000000000000000000000200040011000000000000000010000000000000000000000000000410 1212 O[C@H]1C2=C(C=C3C(=C2)C2C(=CC=CC=2)C=C3)C2C(=CC=CC=2)[C@H]1O -00000100000000000000000008000040000000000800000000000000010000000000000000000000004000000002000000001000000001000408000000000000 -0000010004200000100000000801004020800000080000000114000001000000000000001040000000400000008200000000100001100180040a000000000000 -1040010404200000100000010823004030800000080004400114008001000000080010001040040b0040000401a200000000100001310180040a000000000000 -1040010404200000100400010823004030802000080304400114008001000800080018001040040b0040040401a200020000100041710180040a010000010000 +00080100400000000000000000000000000000000800000000001000010000000000000000000000004000000002000000000000000001000408000000000000 +00080110400080000000000000000000008200040a00000001001200410800000000000000000200004000000082000000000000400009800408200800000000 +04080116400080004008000000000000008200040a000020010012004118040000010410808002000040000000a2000000000000408009840c08200802000000 +04092116400080004008040000000000008240068a000020010012004118040000012510908002000040000000a2000800000000408009840c08200802000000 1213 P(OC(C(=O)C)C(OCC)=O)(OCC)(OCC)=O -00000004000002000000000000000000000002000010000000000000000000804020000008000210000000000100800000000000000000000000000000000000 -00000004000002004000000000000020000002000010000000000000200010804020001008000210000000000100800000800000000000000000000000000080 -00000004000002004100000000000020800002000010000000000000600010804020001008000211000000000100800000800000002000000000000000020080 -00000006000002004100000000000020800002000010000000004000600010804020001008000211000000000100800000800000002800200000000000020080 +00000004008002000000000000000000000002000010100000000000000000800020000008000010000004000000800000000000000000000000000000000000 +00000004008002404000000000000000000002000010100000000100000000800020001008000010040804000000800000082000000000000000000000000800 +00000004008002404000100000000000000002000010100000040100000000800020001208000050040804000200900000082000000000000000000000000800 +00000004808002404000100000000000000002000410100000040100000000800020001208000050040804000200900000082004000800000000000000000800 1214 ClC12C3C(C=CC3)C(Cl)(C1(Cl)Cl)C(Cl)=C2Cl -00000080000002000000000000000002000008000000000000000000000000000000000000000000040000040000020000000000000000000040002000008000 -00001080000002000000000000080002000008000000000000800000000000000000004000010100040100040000020080000000000000000040002004008000 -00001080000002000400008000090002000008000000000000900000100000000000004000010500040100048001020080000000000000000040202004008000 -00001080000002004400008000090002000008000000000000900000100200000000004000010500040100048001020080000000000000000040202004008000 +00000080001042000000000000000000000008000000000000000000000000000000000000000000000000044000000000000000000000000040002000008000 +00000080001042000000004000000000000008000000000000800000000000000200000400000300000000044000000000100000000000000040022000008000 +000000800010c3000000004020000000000008000000000000800220004000000200000400000300000000044200000000100408000000000040022000008000 +000000804010c3008000004020000000000008000000000000800220004000000200000400000300000000044200000000100408000000000040022000008000 1215 O(CCN(CC)CC)C(=O)NC1=CC=CC=C1 -00000200000000020000000000001000000000000010000800000000000100004000000000000010004000000002000000000000000008000108000000000000 -00000200000000020000004000801000000000000010000801100000000100004004100000000010004000000002000000000000082008a00908000000000000 -00000200000000028088014000901000000000000010000801100000000100004004100000000091004000000002002000004000083008a00908000000000000 -00000200000000028088014000901000000000000010000821100000000100004004100800000091004000000002102000084000083008e00908000000000000 +00000200000000020000000000001000000000080010000800000000000000000000000000000010004004000002000000000000000008000108000000000000 +00100200020000020040004002001080000000080010000801000000000000004000000000000010004004000002000000000000000008a00108000000000000 +001042000200000200c0004002001080000000080010000801000800000000004000000000000210004004000802002000000008000088a00188000000000000 +001242000200000200c0004012001080000100080010000801000800000000004000000000000210004004008802002000008008000088b00188000000000000 1216 O(C1C2C(=CC=CC=2)C(C(N(CCCCC)CCCCC)=N)=CC=1)CCCC -00000000000000001000000000001010000000000010000004000000010142000000050000000000004000000002000000000000001000000000000000000000 -0010000000000000100000000000101004a000000010000005000800010162000000070000800010004000000202002000000000001200020000000000000201 -0010000400000000100000000000101004a000400410800007010802010162000000078500800010005004200202002000042200001200020000000000080201 -0010000400000008100000001000101804a000400410800007010882010162000000078500800010005004302202002008062200001210820040000000080201 +00000000000000000000000000001000000000080110000004000000010040000000050000000000004000000402000000000000009000000000000000000000 +00000000000200000000000000001008048000080110000005200800010860001000050000000000004000000602000000000040009200000100000100000041 +00000004000204100080000003401008048000080110000005210800010870001000050000082000104000048602000000000040009240000100000100000043 +0000000400020410008040000340101a0480000801100000052108c00108700010000500000820001240000486020000000008e0009242000100000100000043 1217 OC(=O)C1C=C(C(C)C)C=CC=1C -00000000100000002000000000000000000002010200000000000000000000000000000000000010000000000000000000008100000005000008000000000000 -000000001000000020000000000000000000021102000a0000000000000000001020000000100010000000000000010000208100000005000008000000000000 -000000001000000220000000000000001000021102000a0000000000000000001021000000100810000000000000030000288100000005000008000000000000 -000010001000000220000000000000001000021102000a0000000000000000001021000000100810000000000000030000288100000005000008000000000000 +00000000110000000000000000000000000002010200000000000000000000000800000000000010000000000000000000008000000005000008000000000000 +00000000110000200000000000000000040002010200000000000080000000000800080000000010000004000000010000008000400005004008000000000000 +00000200110000200000000000000000040002010200000000000080000000000800080000020010000004000000010000008100400005005008000000000000 +00000200110000200000000000000000044002010200000000000080000000000800080000020010000004000000010000008100400005005008000000000000 1218 O(C1C(C(CC)C)=CC=CC=1)C(=O)NC -00000000000000000000020000080012000002000010000000000000000000100000000000000010004000000002000000000000000018000000000000000400 -00000000000800000000020000080012000002000010000401000004000000100800000000000010024020000002000100000000020018000000400000000400 -40000000000800000000021000080012000002000010000401000004000200100a02000000000110024020000002000180000008020018001000400000000400 -40000000000800000000021000080012000002000010000411000004000200100a02000000000110024020000002000180080008020018001000400000000400 +00000000000000000000020000080002000002000010000000000000000000100000000000000010004000000002000000000000008018000000000000000400 +00000000000000000000020000080002800002004010000001000004002000100000000000000010004020400002200000000000028018400000000000000400 +00000000000000000800020000080002a00042004010000001000014102000100000000000002010004020402002200080000002028018400000000000000400 +00000000000000000800020000080002a00042004010000001000014102000102000000000002010044020402002200080000002028018400000400000000400 1219 Cl.O(CC)C(=O)NNC1=NN=CC2C1=CC=CC=2 -0000000400001200000000000000004000000000001c000000000000010000004000000000000010004000000002200000040000000008000000000000000000 -8000000404201200000000000001004000800000001c000001000040218000804000020000008010204000000002200001040000000008000000000000000000 -8000202404201200000000000001004000800000005c00000100004021800880400002040010801020420800010220000104000000000c000000020000200010 -8000612404201200000000000001004080800000805c00000100004021800880400002040050801020420800010220000304000000000c000000020000200010 +0000000440001a000000000000000000000000000014000000000000010000000000000000000010004004000002000000040000800088000000000000000000 +0000000440001a000000000100000000008000000014000001000000018000000600100001000010004804000002000000040000800088001000280000000104 +0000002440001a400000000100800000008000000014000001000000018000000600100001810010004804000002000002040000900088001000282004040104 +0000002440001a40000000010080000000800001001400000100002001800000060010000181003000480400000a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c0004001000400080200008000000000000 +200000000400000000200200000000000000900020200000000001000000800400018000000000116040010000200c2004001000400080200008000000000000 +200000000400000000201200000000000000900020200010000001000000800400018000002000116040010000200c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c000000 1222 Cl(O)(=O)=O 08000000000000000000000000000000000000000000000000000000000000000000000000000000000800000000000000000000000000000200000000000000 @@ -7332,286 +7332,286 @@ Cl(O)(=O)=O 08000000000000000000000000000000000000000000000000000000000000000000000000000000000800000000000000000000000000000200000000000000 1223 [Cl-].[Cl-].O(C(=O)C[N+](CCCCCC[N+](CC(OCCCCCCCCCCCC)=O)(C)C)(C)C)CCCCCCCCCCCC -00000000000000000001000000109000000000000050004000000000000040004000010000000010000000000000000000000000000000000000000000000000 -00000000000000000001000000109000000000000050004020000000000060204040010200001010800000000200000000000000080000000040000040000000 -000800000000020000410800001090000000800000500040208000000004602040400102000210108000000002000000000000080800000000602000c0000000 -0008000000000a080041088000109000000080000050004020820420000460a040402102020210108000004002000802000000080800000000602000c0000000 +00000000000000000001000000109000000000000050004000000000000040000000010000000010000004000000000000000000000000000000000000000000 +00000002080000000001000000109000000000000050004020000000000060200040010220000010800004000200000000000000000000000000000040000000 +00004002280000000041080004309000000080000050004020801800000061200040010220020010800004000200000000000000000000000000000040000000 +000040022800000000410800043090000000800000d1404020c21820000061301040010220020010800004400202000000000100000000008000000140000000 1224 [Cl-].FC1=CC2C3C4=C(CC[NH+]([C@H]4CC=2C=C1)C)C=CC=3 -00000002000000000000000008100000100000400002000000000004010000000000000000000000044040000002000000000000200001000008000000004000 -000110020000120000000000081400001080004000020000c0001404010106000000000004000000044040000002000000200000200001000028000000004001 -0001108300001a0000200000081420211080004000020001c0001404010106000000000004000200044040810002000400220001200001040028000000044001 -0011108380001a0000200000081420211080004000020001c00014140101060000000000040002802c4040898002000400220201200001040028000000044001 +00080000000000000000000000100000000000400000000000000004010012000000000000000000044040000002000000000000205001000008000000004000 +08090000000000000000400000140000008000400000000000000504010012080000000004000000044048100002200000000020215001020008000000004010 +080d00000000000400304000001400010080004000000000008005042102120800000000850020000440481000022001000000202150010a0808000080004014 +080d00000000000c00304000001400010080004000100000008005042102120801080000850420000440481008022019000000202150010a0808002080004014 1225 O=C1N(N=O)CCN1 -000000000000000000000000000000000000000000000000004c0000000000000400400000000000001000000000000000000000000000000000000010000400 -000000000010000400000000000000004400000000000000004c0000000000000400400000000000001000000000000200000000000000002000000010000400 -020000000010000400000000000000004400000000000000004c0000000000000400400000000000001000000000000200000000000002002000000010000400 -020000000010000400000000000000004400000000000000004c0000000000000400400000000000001000000000000200000000000002002000000010000400 +00000000000001000000000000000800000000000000100000440000000000000000400000000000001000000000001000000000000000000000000000000000 +000000000000010000000000008408000000000000001000004c0000000000000000400000000000001000000000001000000101000000000000100000000000 +000000000000010000000000008408000000040000001000004c0000000100000000400000000000001000000000001000000101000000000000100000000000 +000000000000010000000000008408000000040000001000004c0000000100000000400000000000001000000000001000000101000000000000100000000000 1226 O=C(N(CC#CCN(C)C)C)C.OC(=O)C(O)=O -00000000000000400000020000000800008002000020000000000000000100000000000000000014000000000000000000000000000004000000000000000000 -0000000000000040400002400000080000c002000020000004000000000100000000000000000014000000000000000000000000000004000008000000001001 -0000000000080040400002400080080000c002000020000004000000100100000000000000000014002000000000000000000000000004000008000001001001 -0000004000080040400002400080080000c002000020000004000000108100000000000000000014002000000000000000000000000004000008000041001001 +00000000000000400000020000000800008002000020000000000000000000000004000000000014000000000000000000000000000004000000000000000000 +00000000000000400000024000000800008002000020002002000000000000000004000000000014000028000000080000000000000004000008000000000000 +00000000000000400000124000000800008002000020006002000000000000000004000000000014100028000000180000000000000004010008000000000000 +0000000000000040000012400000080000800200002000e002000000000000000004800000000014100028000000180000000000000004010008000000000000 1227 S(O)(=O)(=O)C1C2C(=C(/N=N/C3=C4C(C=C(S(O)(=O)=O)C=C4O)=CC(S(O)(=O)=O)=C3)C=CC=2NC2=CC=CC=C2)C=CC=1 -0000020020000000000000000800804100008000000000002000000000202000000000000080000000c000000002000000000000001001000408000000008000 -00010200a0082000000408400804a04102008000000012002100200000382001002008000480000000c000000006000000000000011001e00528002000008000 -00030220a0082000408408404804a04382008080000812002100200000382001402008100580008000c0a0001006003000000000013001e1052d002000028000 -00030620a0082000408408404806a04382008284000812006100200000383001402408142580008000c0a0005107003000040100413801e10d3d002000028000 +0008020060000000000000000000800100008000000000002000000000202000000000000080000000c000000002000000000000001001000408000000008000 +80090220e0002004040008400000800102088800000200002100200000302000002000001480000000c000000086000840400000001001200528002000008000 +82090220e0002404048108420010a0010228880000821000210020000030600800a010105480000010c00000008600284040200400100120052800a00140a000 +82290224e0002404048108426010a00182a88800008218002100b0001030e00800a010105480400010d08000008600284048200400700120056800a00140a000 1228 ClCCCC(=O)C1=CC=C(F)C=C1 -04000000000000000000000001000000000001000000000000000000000040400000000000000010044000000000000000000000200000000008200000000000 -04000040000000000000000041000300000001000000000000000000800042400000000000000010044010000000000000004000200001040008200000000000 -04000040200000008000040041000300000001000000000004000000800042480000000000000010044010000000008000004000200081040008200000000000 -04000040200001008000040041000300000001000000000004000000800042480000000000000010044010000000008000404020200081040008200000000100 +04000000000000080000000000000000000000000000000000000008000040000000000000000010044000000000000000000000200000000008200000000000 +04000000010000080010000000000100000000000000400000000008000042000000000000000010044012000000000000044010200000000008200000000000 +04000000210000080010000400000100000000000000400000000008000042000000020000000010044012000000000000045010200400000208200000000000 +04000000210000080010000400000100000000000000400000000008000042200000020000000010044012000000000000045010200601000208200000100000 1229 O=C(N(C)C)CCCCCCCCCCCCCCC -00000000000000000000020000000000000001000010000000000000000040000000010000000010001000000000000010000000000000000000000000000000 -00000000000000840000020000000000000001000010000000000000010060000000010000002010801000000200000010000000000000000000000000000000 -00000000000000840000220000020000000001000010000000800000010460000000010080022210801000000200000010000000000000000000000000000000 -00000000000000840800220000020000000001000010000000800000090460810000010080022290801000400200000210000000000000000000000000000000 +00000000000000000000020000000000000000000010000000000008000040000000010000000010000200000000000010000000000000000000000000000000 +00000000000000010000020000000000000000000010000000000008000060000000010000100014800200000200000010004000000000000000000000000000 +00000000000000010000020000220000000000000010000000800008000060000001010004120014800200000200000010004000000000000000000000000010 +00000000100000010000021000220000000000000010000000c0000800006011000101000412001c800200400200000010004000000000000000000000000010 1230 O(C1=C(C(C)C)C=CC(C)=C1C(=O)NCCC1=CC=CC=C1)C(=O)C -0000000010000000000000000200000800800200020120000000400000000010000000000000001000400000000a400000008000000000000008000000000000 -0200000010102000000000600200008820800200020120000100400000000090020000000002001000400000408a410000008000000400000108000040000000 -220000041010200000a000600200008820800210022120000100400000000090020000000012001000400000408a410009008000020400000108400042000400 -220000041010200000a000600200008830800210022120000100400900000090020000000012001000400202408a410009008100020400040108400042000404 +00008000100000000000000000000000000002000201200000004000000a0010000000000000001000400000000a000000009000000000000008000000000000 +0210800010000000000002c800000000200022000201200001004000100a0010000000008000001000400100400a010000009012000000000108000200000000 +0a11800010010000008002c800000000200022000201204001004000100a001820004000c060001002400100401a010001009012000800000108000200000000 +0a11800050010000008002c800000000200022000a01204001004400100a001828004000c060001002400100401a010101009012000800000108000200040001 1231 ClC1C(CN/C(=N/C)/N)=CC=CC=1 -00000000040000040000000000080000000000000000000000408000000000000000000000000000004000080002000000000000000000000008000040008000 -00000000040000040000840000080020000000000000000001408000000000000004000000000010004000080402000000000000000000000008000042088000 -00000000040000240000840000080920000000100000000001408000000000000004000000000010004000080402000000000020000200000008000442088000 -00000000040000240000a40000080920000000100000000001408000000000020004000000010010004000080402000000000020000200000008000442088000 +00008000040000000000000000080010000000000000000000408000000000000000000000000001004000000002000000000000000000000000000040008000 +00008000040000000000000000080030000000000000000003408008800000000000008000000011004000040002000000000000000000800000000040008000 +00008000040000200000000000080030000000100000000403408008800080000000018000000011004000040002000000000000000000800080400040008008 +10008000040000200000000000080030000000100000000403408008800080000000018000000011004200040002000000000000000000800084400040008008 1232 O=C1C(CC#CC[N+](C)(C)C)CCC1 -00000000000000000000000800001000000000000002000000000000000000000080000000200004081000000000020000000000000000000000000000001080 -00000000000020002000000800001000000000000002800000000100002000000080002020220004081000000000020000000002000000000000000000001080 -00000004000020002000000802001000000000002002800008000500802000000080002020220004081000000000020000000002000000000000000000001080 -00000004000020002000000802081000000000002002800008000500812000000080002020220004081000000000020002000002000000000000010000001080 +00000000000000000000000000001000100000000000000000000000000010000080000000200004001000080000000000000000800000000000000000001000 +00000000000000002001000000001000100000400008400050000000002010000080002000200004001000080000000000000000800000000040000000001000 +00000080000000002241000000001000100000400008400050000000002010000180002000200004081000080000800000000000800000000040020000001000 +00000080000000002241000000001000100000400008400050400000002010000180002000200004081000080000800010400000800000000040020000001010 1233 OC1=C(C)C=CC(C(O)=O)=C1O -00000000100000002000000000000000000000010200000000000004000000000000000000000010000000000000000000000000000004000408000000000000 -00020010100000002000000000000000000008010200080000000004000000000000000000000010000000000000010000000002000004000408000000010000 -00220010100000002004000000000000000008010200080000000004000000000000000000000010000000000000010000000002000004082408000000090000 -00220010100000002004000000000000000008010200080000000004000000000000000000000010000000000000010000000002000004082408000000090000 +00000000110000000000000000000000000000010200000000000004000000000000000000000010000000000000000000000000000004000408000000000000 +0000000011000020000000000000000000000001028008000000000400000000008000000000001000000000000001000000000200000c000408000000000000 +0000000011000020040000000000000020000001028109000000000400000000008000000000001000000010000001040000000200000c000408000000000000 +0000000011000020040000000000000020000001028109000000000400000000008000000000001000000010000001040000000200000c000408000000000000 1234 O(CC#CCN1CCCC1)C(=O)N(C)C -00004000000000000000020000200000000000080000000000000800000000004480000000000014000000000000000010000000000000000000000000000000 -00004000002000020000020010200400000000088000000080000800000000004480000000000014000000000040000010000000010800000000000002000000 -00404000002000020000020010200400000010088000000088000800000000004480000040400014001000000840000010000000010800000800000002000000 -0040408000200002000002001020040080041008800000008c000900000000004480000040400014001000000840000010000020010800000800000002000000 +00004000000000000000020000000000000000080000100000000000000000000080000400000014000004000000000010000000000000000100000000000000 +00004000020000000000020008000000000001082000100280000000002000040080000400800014000004800000000010000000000000000100000000000000 +000040004200000000000200080000000040010820001002800000000020000400800004008000160000048000000000120500000000000c0100000000000000 +000040004200080000000200180000000040010820001002880000000020000400800004008000160000048000000010120500200000000c0100000000000000 1235 BrC1=CC(Cl)=C(O)C=C1 00000000000008000000000000000000000020000000000000000000000000000000000000000000200000000000000400000000000001000408000000008000 -00000000000008000000400000000000000020000001008000000000040000000000020000000000200000000000000400000000000001000408000040008000 -00000000000008000000400000000000000020000001008001000000540000000000020000000000200000000000000400000008000001000408000040008000 -00000000000008000000400000000000000020000001008001000000540000000000020000000000200000000000000400000008000001000408000040008000 +00000000000008000000080004000000000020000000008000000000040000000000020000000000200000000000000400000000000001000408000040008000 +00000000000008000000080004000000000020000000008000000000140000000000020020000000280000000000008400000000000001000408000040008000 +00000000000008000000080004000000000020000000008000000000140000000000020020000000280000000000008400000000000001000408000040008000 1236 O=C(NNC(C1=CC=CC=C1)C)C -00000100000001000000080000000000000002000000000000000000000000000000000000000010004000000002000000040100000000000008000000000000 -00000100000001000000084000009000000002000008000001000002000001000000000000000090004000000002000000040100040000000008000000000000 -00000100000001000080084000089001020002000008000009000002000001010000000000000090004100000002000000040100040000000008000000000000 -00000100000001000080084800089001020002000008000009000002000001110000000000100090004100000002000000040100040000000008000000000000 +00000000000001000000000000000000000002000000000000000000000000000800000000000010004000000002000000100000800000000008000000000000 +00000000010001000008004000000006000002000000040001002000000000000800000000000010004000000002000000100000880000000008000000000000 +84000000010001000088004000000006000202000000040001003000000000000840000000000010004000000002000000100000880000000008000001000000 +84000000010001000088104100000006000202000000040001003000000000000840000000000010004000000002000000100000880000000008000001000008 1237 S=C1OC2C(=CC=CC=2)C=C1 -00000000000000000000000080000040000000000000000000000000000000002000000000000000004000000002000002000080000000000008000000000000 -000040000020000000000000800000400000000000000000010000000000000020400000800000000040000000020000020000800100000a0008008000000000 -0000c00400200000000000008000004000000000000000000100000000000000a0400210800000000048000003020000020000800100000a0008008000200000 -0000c00400200000000000008000004000000000000000000100000000000000a0400210800000000048000003020000020000800100000a0008008000200000 +00000000400000000000000000000000000000000000000000000000000000002000000000000000004000000002000002000080000000000028000000000000 +00100000400000000000000004000000000000000000000001000000000400002000000080000004004000000082001002000080000000000028200000000000 +00100008400000000000000004000210000000008000000001000000000400002000000080800004004000000082001022100080000800000029200040000000 +00100008400000000000000004000210000000008000000001000000000400002000000080800004004000000082001022100080000800000029200040000000 1238 ClC1=C(/N=N/C(C#N)C#N)C=C(Cl)C=C1 00000000000000000000000000000000000080000000000000000000000000000000000000000001008001000000600400002000000001000008000000008000 0000000000000000400000000000000000008000000800120000000000000000200000040000000100800140000060040000200008000100010800000000a000 -000000000000000050000000000800000000c000000820120000000000000000200000060080000100800160000060040010200008000100010800004000a000 -000000000000000050000000000800000000c000000820920000000040000000200000060080000100800160800060040010200008000100010800004000a000 +000000000000000050000000000400000000c000000820120000000000000000200000060080000100800160000060040010200008000100010800004000a000 +000000000000000050000000000400000000c000000820120000000040000000200000060080800100800160800060040010200008000100010800004000a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c000000000000010000000000008002861000000010000108410800000000200000000000000000000000000000000000000 +0000000000840010000000080020c000000000400010000000800008002a61000000010000128610800000000200800000000000000000000000000000000000 +0000000100c40010000000080020c000000000400010000000c00008002a63100000010000128610800000400200804000000000000000000000008000000000 1240 ON1C(N)=NC(C)=NC1=N -00000000000004000800000000000000000000000200000000000000001000000000000000000002000000000000000004000000000000100000820000000000 -00000000001024000800000000000100000000000240000000000000001000000000000000000002000000000000000004000000000800180000820000000000 -00000000001024000801800200000100000000000240000000040400001000000000000000000002000000000000000004000000000800180000820000000000 -00000000001024000801800200000100000000000240000000040400001000000000000000000002000000000000000004000000000800180000820000000000 +0000000000000400000000000000000000000000020000000000000000100000000000000000000200000000000000000c000000000000100000820000000000 +0000002000002400000000000000004000000000024000000000000000100000000000000800000200000000000000000c000000000000100000820200000000 +0000002000003400000200000000004000000000024000000000000000100040000000000800000200000000000000000c001000000000100000820200000000 +0000002000003400000200000000004000000000024000000000000000100040000000000800000200000000000000000c001000000000100000820200000000 1241 O=C1C(C)CC=C1C -00008000000000000000000000000040000000000600000000000000000000000000000000000000001000000000024000000002000000000000000000000000 -00008000000000000000000000000040000000000600000000080200000000000000000000000000001800000000024000000042000000000800000000000000 -00008000000000000000000000000040000000000600000080080200000000000000000000000000001800000000024000000042000000000800000000000000 -00008000000000000000000000000040000000000600000080080200000000000000000000000000001800000000024000000042000000000800000000000000 +00008000001000000000200000000040000000000600000000000000000000000000000000000000001000000000000000000002000000000000000000000000 +00008000001001000000200000000040000000000600000000080000000000000a00001000000000001000000000000000000002000000000000000000000000 +00008000021001000000200000000040000000000600000000080000000000000a00001000000000001000000000000000000002000000000000000000000000 +00008000021001000000200000000040000000000600000000080000000000000a00001000000000001000000000000000000002000000000000000000000000 1242 O[C@]12[C@H]3N(C)[C@H]3CN1C1=C(C(=O)C(OC)=C(C1=O)C)[C@@H]2COC(=O)N -000000004c0600010000000012020000000000000200000004000000000000084100400000000210001000000802000000000000000100000000000000004000 -000000004d0600010000000012020040000000000248022004000409000082084100400000000210021000000802000000000800000100000000200000025000 -000000004f0600010000000012020040000000000258022004000509000282084100400000000210021000000802600000000800000100020041200080075000 -000000004f0600010801000012020040000000000258022004000509000282084100400040000210421000200802e04000000880008100020043204080075000 +001000000c0600010000000012020000000000000200000008000000000000080100400000000210001104000800000000001000000100000000000000004000 +001000000d0600010010000192020100002000000200000008000088000000084100400000400210101104000c00000000001000000100000000004002004000 +003002000d060001001040019202010000200000020000000800008800202008410040000240161010110c000c00002000001080000100002000004002044004 +003002000d060001001040019202010000200040020000000a000088002020084100400002405e5010118c000c040220000010c0000100006000004006044004 1243 O=C1N(C2C(C)=CC=CC=2)C(=O)C=C1 -00000000000000000000000000000440000000000200000000000000000000000000000000000000005000000002000000000000000000000408000000000000 -00000000002000000000000000000440000000020200000001000000000000080000000000000004005000000002000000000000000000000c08000810000000 -00000000002000000800000000000440001000020200000001080000000000080000000000000004805000000006008000000000080004000c08000810000000 -00000000002000000800000000000440001000020200000101080000000000080000000000000004805000000006008000000000080004000c08000810000000 +80000000000000000000000000000040000000000200000000000000000000000000000000000000005000000002000000000000000000000408000000000000 +80000000002000000000000020000040000000020240000001000000000000080000000000000000005000200002000000000000000000000408000800000000 +80000004002010000000000020000040001000020240000001000000000000080000000000001800005000200006000000000000080004000408000800000000 +80000004002010000000000020000040001000020240000001000000000000080000000000001800005000200006000000000000080004100408000800000000 1244 [I-].O(CC[N+](C)(C)C)CN1CCCC1=O -00000000000000000000040100801000000000000002004000000000000000000480000000000008001000000010000000000000000000000000000000001000 -000800000000010000000401008010000000800000a2004000000000000000000498000000000008001000000010008008000000001000000000000000001000 -000800000000010000004411008010000000800000b2004000000000000000000498000000000008001000000010088408000000001000000000000000001000 -000808000000210000004411008010000000800000b2004000000000000000000698000000000008001000000010088408000000001000000000000000201000 +00000000000000000000000000801000020000000000104000000000000010000080000000000001001000000010000000000000000000000010000000001000 +00000000008000000010100000801000020000000020104000100001004010000080000000000001001000000010208000000000000000000010000008001000 +00000000008000004050100200801000020000000020104000100001004010000080000000000401001100200010208000000000020000000010000008001000 +00000000008010004070140200801000020000000020104000100001004010000080000000000401001100200010208000000800020000000010000008001000 1245 ClC1=CC2C([NH2+]CC(=O)N(CCC[NH+](C)C)C=2C=C1)C1C(F)=CC=CC=1.[Cl-].[Cl-] -010001000000000000000000041000000040000040000000008010001000400000000000000000080050000000020000000030002000010000a8002000008000 -030003000000000000080000141000200040000040000010018014001000400000000004010800480050024040020000040830002000018040a8002200008000 -0310030000001020000800001410003100c0000041000010018414001000400000000044010800580054024040220082040830002000078840a8002200008000 -2310030000011020000800001410003100c00002410040100184140010004000000000440308045800550240402200830c0830016000078840a8002200008000 +00000108000000000000000014110000004000000008000000001001000040000000000000000001005000000002000000002020208001000088000000008000 +08000308010000200008000094910080004000000008000001021021100040404000000400010001085000400002000040002020208001800088000000008000 +08028328010040204008000094910080004000100008000001061021104040404000410400018001085000400022088040816020a08001800088200000008000 +0a0283280100402040080000949100800040001002080000010f1021904040404804410400018001085100400022888040816020a08001800488200000008000 1246 FCCN(CCF)C1=CC=C(C=CC(O)=O)C=C1 -00000000000000000000000004000000000000000000000000080000200100000000000000000010004100000000000000000020408004000008000000000000 -00000000080000000040000004000000000000000000000000082120200100000204008000000010004100000040000000000020408084000008020000100000 -000000000800000000400000040000400002000000020000000821a0200100000204008000040010004100000044000000000020408084000008020008100000 -000000000800000004400000040000480002000002020000000821a020010000020400800004001010410010004400000000002040808400000802000c100000 +00000000000000000000000000000000000010080000010000000000200000000000000000000010004100000000000000000020408004000008000000000000 +00002000000000000040000002000000000010092000010000000100200000000000000004000010004100000040000000002020408084200008000000100000 +100020000000000000400200020000000000100920000100000001002100000000000000040000100041000000440000000020204080c4200008102200100000 +100020000000000000401200020008000400100920000100000001002100000000000000040000100041000000440000000020204080c4200008302200100000 1247 OC1=C(CCCCCC)C=C([N+]([O-])=O)C=C1[N+]([O-])=O -0000000000000000000000000000000800000000001000100002000c000040000000010000000002000000000000000000000020000001000400080000000000 -0000000000000000000108000000000800040000101000100012000c0000600000000100000000028000000002000000000000a0000041000400080004000000 -000000000000000000010c000000000800040200901000120012080c000060000000010800020002a000000002000000000000a0000041000408080004000000 -000400000000000000010c0a0008000800040200901000120012080c000060000000010800020002a000000002000000000000a20000c1000408280404000000 +0000000000000000000000000000000000000000001000100002000c080840000000010000000002000000000000000000000020000001000400000000000000 +0000000000000000000148000000000002000000001010100002000c080860000800010000000012800002010201000000000020000001000400000000000000 +0000000000000000002148010400000402000040001010100002000c080860000a00010000020012800002010201000000000020080001000400000010000000 +0000000000000000002148050400108402000040001010100002010c080860000a00810000020012800002010201000000200020080001000400000010020000 1248 C(CCC#CC)CC#CC 00000000000000000000000000000000000000000010000000000001000040000000000000000004000000000000000000000000000000000000000000000000 00000000000000000000000000000000000000000010000000000001000040000000000000040004400000000000000000000000000000000080000000800000 -00000000000000000000000000000000000000000010000002000001000040008000000000040004400000000000000000000800000000000080000000800000 -00000000000000000000000000000000000000000010000002000001000040008000000000040004400000000000000000000880000000000090000000800000 +00000000000000000000000000000000000000000010000002000001000040000000000000040004400000000000000000000800000000000080000000800000 +00000000000000000000000000000000000000000010000002000001000040000000000000040004400000000000000000000880000040000080000000800000 1249 OC(CCCCCC)C -00000000000000000000000000000000000002000010000000000000000040000000010000000000000000010000000000000000000004000000000000002000 -02000000000000000000008000000000000002000010000000000000000060000000010000000000800000010200000000000000010004000000000000002000 -02000000000000200000008000000000000002020010000000000000000060000000010080020000800000010200000000000000010004000000000000002000 -02000000000000200008008000000000000002020010000000000000000060000000010080020000800000010200000000000000010004000000000000002000 +00000000000000000000000000000000000002000010000000000008000040000000010000000000000000000000000000000000000004000000000000002000 +00000000008000000000000000800000000002000010000000000008000060000000010000100000800000000200000000000000000004000000000000002000 +00000001008000000000040000800000000002000010000000000008000060000000010000120000800000000280000000000000000004000000000000002000 +00000001008000000000040000800000000002000010000000000008800060000000010000120000800000000280000000000000000004000000000000002000 1250 OC1(C2(C)C(C3C(CC2)C2=C(C=C(OC(=O)C)C=C2)CC3)CC1)CC#CC -0000000000000000000000000000000080000a000112000000000005000000100000010000000014012000000008020000001000000101000008000200200000 -0200001100004000000000000000000080400a0241120000000009050000001400000101040000140120200000080200000010000081010008c880020020100a -8200021300004000001000000004000084400e0241120000000089054000001540000101040000140120220010080200000010080081010088c8800a0520100a -8200021300006000001000801804000884400e02411240009000890540004015400001050400001c0120220050080600000090084091010088c8800a0520100a +00000000000000000000000000000000800002000110000000001005000010101000000000000014212000004008000000000000000101000008000000000000 +02000010000000000000040600010000800002004114800000001005000010101400000000000014a128000040080000001210000001010000c8800000010100 +06004010004000060000040624210000820002004114800200001005000210101400000000000016a12b020040480000001210080001010020cc800001010100 +0740401000c002060000140624210800820082804114800200001007000210101400001000000016a12b0200c0480000001210084001030020cc810001010120 1251 OC1=CC2=C(C[C@@H]3N(CC4CC4)CC[C@@]42[C@H]3CCCC4)C=C1 -00000000000000000000000000000000000008800020000000000004000000010480000000004000000040000102020000010000000001000408000000000000 -020800000002000080001000000400000000088000200008000400040400000104a0002000004000000440000102020010810000040043020408000000000100 -020800000002001080401000020440000002088200300008000400040408000104a000200400400500044000010202001083000004204b020408000040200100 -020800000002001180401000020440000002088200300049001400040409000104a00020140440052004c000010202001083000004205b020408000040200100 +00000000000000000000000000000000030000800000100008000004000010010080000000004000000040004100000000000000000001000408000000000000 +000800000000002080000000040400000304008100011000080400040000100100808c1000004000010040404100000010400000002001000408002000000000 +000800000200492080000000040400000304008108011000081400040001100100808c1080004001010040404180000010400008182001420408002001100000 +000800000200492080000000040400000304008908011000081400040001100100908c1080004001010040404180000010400008382801424408282001100000 1252 [Cl-].O=C(NC1=C(C)C=CC=C1C)C[N+](CC(=O)NC1C(C)=CC=CC=1)(C)C -00000000100000000001000000101040000000000240000000000200800800000000000000000010004000000002000000000000000000000108000000000000 -00000000102000000001000000101040000000040a40000001000200800800000040000004000010004000400202018000800801000000400108040000000000 -00000010102000000103200000101050010000040a40000001000200800c00010060000004000012026000400202018020800801004004400108040004000000 -00080010102000000103600000101050010000040a40000081020200800c00010061000004000012027000400202018020800901004014400108060004000000 +00000000100000000001000200101040000000000240000000000000800000000000000000000010004000000002000000000000000000000108000000000000 +00002000182000000001900200101040000000000a40000003800000800200000040800004000010004000000002000000000020000000000508000000000000 +00022000182004000041900280109040000000020a40000003c00004800600000040800004000010004000004002000000000020000004200508880004000000 +00022000982004020041900288109060000000020a40000003c40004820600200040800004000010004000004002000000000020000004200508880004200000 1253 O=C1C2C(N3CCN(C4=CC=CC=C4)CC3)CCC1CCC2 -000000000000000048000000020000000000000000000000000000000002000004800100000000000050000000020a0000000000000000000008000000000000 -000000000000000048000840020000000020000100200000010080000002000044800100008000000050200102020a0000000001000000400008002000008020 -000000800000004048a008440200020100200001002002028100800000020080448001000080000000502001028a0a000000000100000140200800a040008020 -000010800000004048a008440200020100202001002002028100800000020080448001000080000000502001028a0a000000000108000140200800a040208020 +00000000000000000000000002000080000000800400100008000000000010001080000000000000005000000002000000000000000000000008000000000000 +00020000104000000000004002000080000100804400100019004000000010081180101000080000005000000002000200000000000000000008802000000000 +00420000114002000080004003000080100100804400100019004020000010181580101000080082005000000402200208000000000000020008c02000000004 +004200001140020000800040030000a01001008044001000198040200000101815801810000a0082005000000402200208000010000080020008c02000000004 1254 ClC1=CC2C(NCC(=O)N(CCCNC)C=2C=C1)C1C(F)=CC=CC=1 -00000100000000000010000004090000000000000010200000801000000040000000000000000008005000000002000000003080200001000028000000008000 -00000300400000000018000004090800000000000010a01001801000000040000000004600000008005002404002000004003080200001840028000320008000 -00000300400000000018000004090880000008000010a01001841001000840000000004601000008025002404022809404083080200203840028000321008400 -00000300404000800018000006090a80000008000010a01001841001800840000000004e0100010802500240402280940448b080200203840028800321008400 +00000108000001000010000014080000200000000008200000001000000040000000000000000001005000000002800000002000200001000008000000008000 +00000308000001200018000014080080201000000008200001001000100040000000004600030001005000400802800042002000240001800008000100008004 +000203082000012000180000140800902010000000082000010410001000400000004056000780110050004008a2808042006424244001800008000110008004 +000203082000112000180000140800902010000200882000010612001000400100004056000780110050004008a2848242006424244001900008008110008004 1255 O=C1C2(CN(CC1(CN(C2)C(CO)(C)C)C1=CC=CC=C1)C(CO)(C)C)C1=CC=CC=C1 -00000000000000000000000000009000000000000000000000000000000000000000000000000000005009080002004100000000000100000028000000000000 -00000000000000200000024000009400000000000000000001000000000080800001000080040000005009080002004100000002000100000028000000000000 -00800000000080200180024000009410000000000000000101000000000080800001000080040000005009080102004100000022000100000428000000000000 -00800000000080200180024000009410000040200000000101000000000080800001000480060000015009080102004100000022000100000428000000000000 +00000000000000000000000000009000000000000000000000000000000000000000000000000000005009000002004100000000000100010028000000000000 +00040000000000000000004000049400000000000000000001000000000080800001000010000000005009000002004300000000000100010028000000000000 +00040000000000000080004000449480000000000108000101000000000080800001000010000000405009010002004300010000000100010028000000000000 +000404000000000000800040004494a0000000000108000101000000000080800001010010000000405009010002004300010000030100010028000000000000 1256 C(C1=CC=C(CC)C=C1)(C)C -00000000000000000000000000000000000202000010000000004000000000000000000000000000004000000000000000008100000000000008000000000000 -00000000040000000000000000000000000202000010000000004000800000000020000000180000014000000000000000008100020000000088000000000000 -00000000041000000000000000020000000202000010000000004000800000000020000000180000014000000000000008008100020000000088000000000020 -00000000041000000000000000020000000202000010000000004000800000000020000000180080014000000000000008008100020000000088000000000020 +00000000000000000000000000000000000202000010000000004000000000000800000000000000004000000000000000008000000000000008000000000000 +00000000040000000020000000000000040202000010000000004000800000000800100000000000014004001000000000008000000000000008000000000000 +00000000040000000820002000000000040202000010000000004008800000000800100000000000014004001000000010008000000000000008000000000000 +00000000040000000820002000400000040202000010000000004008800000000800100000000000014004001000000010008000000000000008000000000000 1257 ClC1=C2NC(=NC2=C(Cl)C=C1)C(F)(F)F -00000000000000000000000000000000000000000000001000000000001000200000000000000000000000000000000c0000010000000000000a000000009000 -00000000000000001001000000000000000040000000001000004000001000200000010000000000000000000000100c8000010000000400010a000000009000 -02000000008000001201004000020000000040000002001000004000001000200000012000000200000000000000100c8000010000000400010a000000009000 -02000000008000001201104000020800000048000002001000004000001000200000012000000200000000000000100c8000010000001400010a000000009000 +00000000000000000000000000008000000000000000000000000000001000200000000000000000800000000000000c0000010000000000000a000000008000 +00000040000200000000000000008000000000000000000000080000021000200000000080000000800000000000100c0000010800000400010a000000008000 +00000040400200000000002000008000080004000000800000080000021000200000000080000000800000000000100c0000010804000400018a000010008000 +000000404002000000000020000080080a0004000000800000080000021000200000001080000000800000000000100c0000010804040400018a000010008000 1258 O=C(NC1C2C(=CC=CC=2)C2C(=CC=CC=2)C=1)C -00000000000001000000000000000040000002000000000000000000010800000000000000000010004000000002000000000000000001000100000000000000 -00000000002001000000000000010054008002000000000001000000010800000000000004010010004000000002000800000000020001000100200000000000 -00800004002001000000000002012254008002080008000001002000010800000000000004010011004000000102000800000000020001000100200000000400 -00800004002001000000000002012254008002080008100001002000010800000000000004010011004000000102000a00000000020005000120200010000400 +00000000400001000000000000001000000002000000000000000000010000000000000000000010004000000002000000000000000001000100000000000000 +00000000400081000000000000001000008002000000000001000400010002000000000004000010084000000002000000000000020001400100200000000000 +00000a04400081000000000000001200008002000000000301000400010002000101000004800011084000000002000000000008022001400100200000000400 +02000a044000a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c200100041000000800020002201001004200020008002002008100120010200200202000 -0000812100004a00040900200000400098000827108186000410080c200100041000000800228002205101004220020008082002008100120010200200202400 +00008100001000000000000000000000800000000000000000000004000110001000000840000000201001004200000000000000000100020000000000002000 +00808100001040000000040000000002800200000000000000000004002110041040000842000200201001084204000000020000800100020000000000812008 +048081001010400001000400001a00428002000000004000800040040021100410c4000c42000200201001084204000000020000800100020810000000912008 +04b081001010c00001000600001a0142800a000010804000800040050021140410c4000c42000200201001084284000000020000800180020810000000912008 1260 OC1(C(C2=CC=CC=C2)CCC2=C1C=CC(OC)=C2)C1=CC=C(C)C=C1 -00000200000400800000000000000000000000000202000000000004000000000100000000004000006001000002020000000008004101000008000000000000 -0000021000040084000001400000000000000102420a010401000004000000020140000004004000016001240202020000000008004109300008000000000800 -000022104004028400c003400000000000000102420a01044100000402000002114404000400400001600124022202000010000a00410b300008000000000828 -000122184004028400c003400000200000000182420a01044140000c0200000231440c000440400001600124022202000010000a01410b300008000002000828 +00000000000400800000000000000000000000000200000000000004004010000100000000004000006001004002000000000008000101000008000000000000 +00100010000400a40000014400000000000000204200010001042004004010000140000014004000006001044202002000008008000109100008000000000000 +00100010040400a400800b4440000000001000204240010001042044024010000140040014024000086001044222002000008008000109100008000020080049 +00100010040401a400800b444000200000100020424001004104214402401000814004001402604008e00104422200200000800c000109100008000022080049 1261 S1C(C(O)=O)=CC=C1C(O)=O -00000000000000000000000000000000000000090000000000000000000000000000000000000010004000000000020000000000000004000000000000000000 -00000000000000000000000000000000001400090020000000000000000000000000000040000010004000000000020000000000000004000000000000000000 -00000000000000000000000000000000001400094020000000000000000000000000000040000010004000000000020000000000000004000000000000000080 -00000000000000000000000000000000001400094020000000000000000000000000000040000010004000000000020000000000000004000000000000000080 +00000000000000000040000000000000000000010000000000000000000000000000000000000010004000000000020000000000000004000000000000000000 +00000000000008000040000001000000010000010000000000000000000000000000000000000010004000040000020000000000000004000000000000000000 +00100000000008000040000001000000010000010000000000000000000000000000000000000010404000040000020000000000000004000000000000000000 +00100000000008000040000001000000010000010000000000000000000000000000000000000010404000040000020000000000000004000000000000000000 1262 [I-].[I-].O(C(=O)C1C(C2=CC=CC=C2)C(C(OCCC[N+](CC)(CC)C)=O)C1C1=CC=CC=C1)CCC[N+](CC)(CC)C -0000000000000000000000000080102000000000001000400000000000004000400001000000001000c000000002000000000000004000400008000000000000 -0010000000800000000100400080102000000900001000400100000000004002400001000000001000c000200802000000200002004000400048080000000000 -0012000000800000008112410088302000000900001000400100000000004002400101000000001000c001204802000000200002004001400048080000000000 -001200420080000000811241008830200000090000100040010000000000c022500101000000001000c20120480200000020000200400140004a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l-].[Cl-].[N+]1(CCCCCCCCCCCCCCCC[N+]2=CC3C(=CC=CC=3)C=C2)=CC2C(=CC=CC=2)C=C1 -00000000008000000000000000100840000000000000000000000000000040000000000008000000004000000002000000000000002000000008000000000000 -0000040000a002020001000004100840000000000000000001000000000040000000010008000000804040000202000000000000002000000008000000000000 -0000048000a00a020001000004100840000002000100000001880000000040000000010008000000804440000302000000000000402000090008000000000001 -0100048000a04a0200010000041008c0000002000108000001880000000040040000010008000002804440400302000000000000402000890008000001000001 +00000000408000000000000000100800000000000000000000000000000140000000000000000000004000000002000000000000002000000008000000000000 +02008000408000000000000000100800000000000000000001000000000140000000000000000002804000000202000000001048002000000008200000000000 +02008000408000000000000000100c00000040000000000801800000000140100000000010800002804000480202000000021048002080000008290000000000 +02008000408010000000000000104c000000400000800008018000000001401000000000108000028040804802020000000a1048042080000008290000000002 1264 OC1C=CC(=O)C=C1 00000000000000000020000000000000000008000000000000000000000000000000000000000000003000000000000000000000000000000408000000000000 -00000010000000000020020000000000000008000001000000000000000008000000000000000000003000000000000000000000000000000408000000000000 -00000010004000000020020000000000000008000001000000000000000008000000000000000000003000000000000000010000000008000408000000000000 -00000010004000000020020000000000000008000001000000000000000008000000000000000000003000000000000000010000000008000408000000000000 +00000000000000000020020000000000000008000001000000000000000008000000000000000000003000000010000000000000000000000408000000000000 +00000000004000000020020000000000000008000001000000000000000008000000000000000800003000000010000000000001000000000408000000000000 +00000000004000000020020000000000000008000001000000000000000008000000000000000800003000000010000000000001000000000408000000000000 1265 O=C1N(C)C(=O)NC(=O)C1(C(C)C)C -00010000000000000000000002000000800002000010000000080000000000000000000000000000201000000200000010000000000000000002000000000000 -00010000000000000000000002000000800002000010000000080000010000000000000000000800201000100204004010000000000000000002000000000020 -00010000000004000000000002000000800002000010000020480000010000000000000000000800301000100204004010000000000000001002200000000020 -00010000000004000000000002000000800002000010000020480000010000000000000000000800301400100204004010000000000000001002200000000020 +00010000000000000000000002000800800002000010000000000000000000000000000000000000201000000200000010000000000000000002000000000000 +00010000000000000000000002000800800002000090000000000000000000000000000000080000201000000200000010000000008000000002000000020020 +00010000000004000000000002000800800002002090000000000000000000000000000000080000201000000200002010000001008000000002000000020024 +00010000000004000000000002000800800002002090000000000000000000000000000000080000201000001200002010000001008000000002000000020024 1266 O(C1=CC=C(C2=C(C3=CC=CC=C3)CCC3=C2C=CC(OC)=C3)C=C1)CC1OC(=O)OC1 -00000020000400000000000008000040000000000002000024000024000003000100008000100000007000000002000000000000000001000028000000000000 -0400043000240400000002c008800040008000004002000025001024200003020100008000140048007440400002010000000000010009000028000010010000 -0404043000240400018c02c008808440008000016002000025001024200003420100008001140148047440400102010042000002010019000068000214010001 -0404043000240480018c02c008808442088100016002000025001424200003420104008201140148047460400102010042000002410019401078000214010011 +0018202040040000000000000000000000000000000000002000002400001000010000000000001000700000040a000000000000000001000028000000000000 +0018203840048400000004c40080000000000100400080002100002408001000452010000000001000700040048a000000008000010109084028220000000000 +0818203940048401008024c480800800000021804000800021200064c8001020c52110000000001000700040048a200000008004010109084028220000800820 +0818203d48048401208024c488800800020021804000800021200064c8409020c52110000000209004700140048a200090008004010109084028220000830820 1267 O1C(CCC)(C)OCC1CO -00000020008000000000000000000000800000000010000000000200000001000000010000000000000002000000000000000000000400000020000000002000 -0000002000c008000000080010000000800000000050000000000300000001000000010000001000000002000000000000000000000400000020010000002000 -0000002000c008000000080010000000808000000050000200000300002001000000010000001000002002100000000000000000000400000020010000002000 -0000002000c008000000080010000000808000000050000200000300002001000000010000001000002002100000000000000000000400000020010000002000 +00002020008000000000000000000000800000000010000000000200000000000000010000000000000002000000000000000000000400000020000000002000 +0100202000c008000000080000000000800000000010000000000300000000008000010000001000000002000400000000000000000400000020000000002000 +0100202000c008000000080000000000800000000010000000000300000000008000010002001080400002000400000000000000000400000024000000002400 +1100202000c008000000080000000000800000000010000000000300000000008000010002001080400002000400000000000000000400000024000000002400 1268 OC(=O)C(CCCCCCCCCC)C(O)=O -00000000000000000000000000000000000000000010000000000000000040000000010000000010000000010000200000000000000004000000000002000000 -02000000000008000000000000000000000000000010000000000000000060000000012000000010800000010200200000000000000004000000000002200000 -02000000000008000000000000000000000000000010000000800000000460000000012000020210800000010200200004000000000004050000000002200000 -02000000000008000000000000000400000000000010000000800800000460800000016000020210800000410200200204000040000004050000000002200000 +00000000000000200000000000000000000000000010000000000008000040000000010000000010000000000000200000000000000004000000000000000000 +00000000000800200000000000000000000000000030000000000008000060000000010000100010800100000200200000000000000004000000000000000000 +00000000000800200000000000200000000000000030000000800008000060000000012000120210800100000200200000000000000004000200000000010000 +00000001000800280000000000200000000000100030000000c00008000060100000012000120211800100400200200000000000000004000200000000010000 1269 OC(=O)C(CCC(C)C)C(C)C -00000000000000000000000000004000000002000000000000000000000000000000040000000010000000010000200080000000000004000000000000000000 -00000000000040000000000000104000000002000000000000000200000000008100040000000010000000010000200080000000000004000000000000800000 -00000000000040000000000000104000000002000400000000000200000000008100040004000010001000010000200080000000000004000000000000800000 -00000000000040000000000000104000000002000400000000000200000000008100040004000010001000010000200080000000000004000000000000800000 +00000000000000000000000000004000000002000000000000000008000000002000000000000010000000000000200080000000000004000000000000000000 +80000000000000000000000008004000000002000000000002020008000008002000000000000010000000000000200080000000000004000000000000000080 +80000000000000000000000008104000000002000000000002020008000008002000000000000010008000000000200080000000000004000000000000000082 +80000000000000000000000008104000000002000000000002020008000008002000000000000010008000000000200080000000000004000000000000000082 1270 N1CCCCCCCCC1 00000000000000000004000000000000000000000000000000400000000000000080000000000000000000000000000000000000000000000000000000000000 @@ -7620,70 +7620,70 @@ N1CCCCCCCCC1 00000400000000100004002000000010000000002020000000400000102008000480000010000000000140000000000000004000000000100000000000000000 1271 Cl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a0000000000020000001204000000000000000000048000002000c000001000000000020000000000000000000000000000100080 -00004000000020000000000a0000000000020000001204000000000000000000048000002000c000001000000000020000000000000000000000000000100080 +00000000000000000000000000000000100200000010000000000000000010000080000000000000001000000000000000000000800000000000000000000000 +00000000000000000001000004000000100200400018000000000000000010000080000000080000001000000000000000000000800020000000000000000000 +00000000000100000001000004000000100200400018000000000000000010000080000000080000001000000001000000000000820020000000000008000000 +00000000000100000001000004000000100200400018000000000000000010000080000000080000001000000001000000000000820020000000000008000000 1274 O1C2=C(C(O)=CC(OC)=C2O)C(=O)C=C1C1=CC=CC=C1 -80000000000400000010000080000040000000000000000020000004000020002100000000000400005000000002000000000000000001000408000000000000 -8000008000240000021044408400004000000200000000002100000400002001210001000000044000500000000200100000000000000102040c010000000000 -8000008004240010029044408400004004004200000000002100000400002041214001100100044000500000000240100000048000000102044c010000000000 -800000804c242012029044408400004004004200000000002140000400002041214001120180044000500000000244100000068000000102044c010000000000 +00000000400400000000000000000000000000000000000020000004000020002100000000000400005000000002000000000000008005000428000000000000 +00000080400400000000004004000000002000000002000031100004000420802120000000000510005000000002001000000000008005000428200000000040 +00000082401400000880004004002000003000000002200031300404020420802120000000080510005010000002001010000000008005000428200000000040 +04000082441400000880014004002000003000080402200031300404028420802120000020080510085010000002001010000000048005000428200000200040 1275 O1C(CNCCCC)COC2C1=CC=CC=2 -00000020000002000000000080000000000000000010200000000000000041000400018000000000004000000002000000000000000000000020000000000000 -0000402000000200000100008080400000040000001020000100000000006d00040001800000000000400000000a000000000202000000200020000000000000 -00004020800002000001000080a0400800040090001020000900000000006d00840001a00001400000400000000a000000000222000000300020000000000001 -00004020840002000001000080a0400900040092001020000910000000006d00840001a00401400000400400000a000000000222000000300024000000000001 +0000202000000200000000000000001000000000001020000000000000004000000001000000000000400000000a000000000000000000000020000000000000 +0000202808000200000000000000001000000000001020000100100000006400000001000000408000c00000000a001000400000000000200020000000000100 +0000202808000204000000000000001000200100001020008100100000006400000001010008408080c80000000a001000420020001100200020000000000100 +0002202808000204000000000000001000a00100001120008100100000006400000001010008408080c80000010a001000420020001100200024000000000100 1276 [Cl-].O1C2=C/C(=[NH+]\CC3=CC=CC=C3)/C3C(C2=NC2=C1C=C(N(CC)CC)C=C2)=CC=CC=3 -00000000000000020000000084148000000000800010000000084000011000002000000000000004004001000002000002000000000001000008000000000000 -80000040421008021000084084148000208000800010080401084004011000002004010020000004004001000022000002000000000209000108000000000000 -8000004442102802108808408414810020800080001588042108400401100000220485002000000400400140002a00000b0c0000400209100108000000004010 -8002004442102802108848448414810260800080801588042108480401100000220485002000140400400140002a00000b0c000040020d102108000801024010 +00000800000000020000000000100000000010800010010000084000011000002000000000000004004001000002000002000000000001000028000000000000 +00001800000000020000084000105000208010800010090401084004011320002000084000000004004001040002001002000800000001200128000040008000 +000018050000008200800840001050002080108000100904010c400405132000200008400100100400400904800214109b00080000010120212a004040018200 +000018050000008200800840003050002080928000505906010c400405132004200048400100140480400984800214109b00088000010120212a004040018240 1277 C12=C(C)C(C)=C(C)C(C)=C1C=CC1C2=CC=CC=1 -00000000000000000000000018000040000000000200000020000000010000000000000000000000004000000002000000000000000000000008000000000000 -040000000020000000000000180c0040008000000200000021301000010004000000000004000000004000000002000000000000010000000008000000000000 -040008040021000000000000580c044000c0000002000c0021301000010084000000000004000000004000000102000001000000010002010008000000000400 -040008040021000000000000580c044000c0000002040c0021303000010084020000000004000000004000000303000001000004010042010008000800000400 +00080000400000000000000010000000000000000200000020000000010000000000000000000000004000000002000000000000000000000008000000000000 +00080800400000000000000010080000008202000200000021220000010002000000000000000000004000000082000000000000000000000008220000000000 +000808044020000040800000100805000082020002000000212200000102020000002000008000000040000000820000000a0000000001000408220000000080 +000808446020040040800000100805000082020002000000212204000102020000002000008000000040000000820020000a0000000001800408220010000080 1278 S(O)(=O)(=O)C1C(C)=C(NC2=C3C(C(=O)C4C(C3=O)=CC=CC=4)=C(NC3=C(C)C(S(O)(=O)=O)=C(C)C=C3C)C=C2)C(C)=CC=1C -00000000300000000000004010028040000000000200000020000200012000000000000000000000005000000002000000000000001001000008000000008000 -0000000030001000000000401002804002800000020040002100022001200000100008000000200000500000000200000000300000100100000800100000c300 -2000001430001000000000401002804002800040220044006100022201200000100408000000200000500000080200000010b00000100108000800100000c300 -2100401430001000000000401002824002808040220044006100022201200000100408000000200000500000080200000010b04000581108000800100000c300 +00000000300000000000004210028040000000000200000020000000012000000000000000000000005000000002000000000000001001000008000000008000 +0000000030000000080000421002844002800000020000022100002001200000100000200000200000500000000210004000000000100100000840000000c200 +0000000430000000080002421002844002800100020000026100002403a00000110000200000200000520000000210004000010100100108000840820000c200 +08000004300000000c0002421002944002800100020000026300002403a00100110000240000204080520c00000210004000010100100108000840820000c200 1279 C(C1=CC=CC=C1)/C=C(/C)\C -00000000000000000000000000000008000002000200000000004000000000000000000000000000004000000002000000000000000000000008000000000020 -00000000000000000000004000000008200002000200020001004200000000020000000000000000004000000002000000000000000080000108000000000020 -40000000000020000080004000000008200002000200020001004200000000020000000000000000004000000002000001000000000080000148000000004020 -40000000000020000080004000000008200002000200020001004200000000020000000000000000004000000002000001000000000080000148000000004020 +00000000080000000000000000000000000002000200000000004000000000000000000000000000004000000002000000000000000000000008000000000020 +00000000080000000000004000000000200002000200000101004002000000020000000000100000004000000002000000000000000000000108000000000020 +02000000080000000080004000000000200002000200000101044002000000020000000000100000024000000002000001000000000000000108000000000020 +02000000080000000080004000000000200002000200000101044002000000020000000002100000024000000002000001000000000000000108000000000020 1280 [Br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c041000004020000302000000000000002200000408400000000000 +0008000020810000000104000004180442080080101020020000000000002000000000020c041000004020000302000000000000002200000408400400000000 1281 [Br-].O(C1C2CC[NH+](CC=2C=CC=1)CC)C(=O)C1=CC(OC)=C(OC)C(OC)=C1 -00000082000400000000000003001010400000000012000000000004000000100100000000100410004000000002000000000000000001000008000000008080 -42010282000c0800000000400300301050000000041a00000000000400000010010000003410041000400000000300100000000040200100002a000000008080 -42010282000d080002100040030a341070010200041a0000000000040000001001030012341004100040000000030010000080004020010020aa000000008080 -420102c2200d280002100040030ab51070110204041a0000000000040000001001030252341004100040000000030010000080004020010020aa040000008080 +00000000000400080000000000001000400000000010000000000004000012100100000000000410004004000002000000001000008001000008000000008080 +00010200000400081000000000001000400000800010000000000006000012100100010004000410004006401003001100001004108101000009004008808082 +0085020000040048584808000000100040000280001100000102000704001210011001000400041000400640100300110008100410810100000900400c808082 +0085020000040048584808002000100040100280001100000102000704001210011001000404041000412740101300110018100412810100000b00600c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c02000480000018002001820400000460800000010000020080804200410202000202000100020000040008000000000100 +00000000000000000000000000000002000000000010080000000008000040000800010000000000004000000002000000000000000000000008000000000000 +000000000100000000000040000000020000000000100c0001000008000060000802010000100014804000000202000000000000000000400008000000000000 +000000000500000000800040002000020000000000100c0001800008400060000802010080120214844000000202000000000000000000400008000001000000 +000000010500000000800040012000020000000000100c0001c00008400060100802010080128214844000400206000000000010000000400008000001020000 1284 ClCCN(CC)C -04000000000000020000020000000000000000000010000000002000000100000000000000000000000000000000000000000000000000000000200000000000 -04000000000000020000020000000000001000000011000000002000000100000200000000000000000000000000000000000000000000000000204000000000 -04000000000000020000020000000000001000000015000000002000000100000200000000000000000000000000000000000000000000000000204000000000 -04000000000000020000020000000000001000000015000000002000000100000200000000000000000000000000000000000000000000000000204000000000 +04000000000000020000020000000000000000080010000000002000000000000000000000000000000000000000000000000000000000000000200000000000 +04000000000000020000020000000000000200080011001000002000000000000000000000000004000000000000000000000000000000000000200000000000 +04000000000000020000020000000000000200080011001000002000000000000000000000000004000000000000000000000000000000000000200000001000 +04000000000000020000020000000000000200080011001000002000000000000000000000000004000000000000000000000000000000000000200000001000 1285 O(CCCCCC)CCCCO 00000000000000000000000000001000008000000010000000000000000040000000010000000000000000000010000000000000000000000020000000000000 00000000000010000000000000001000008000000010000020000000010060000000010000000000800000000210000000000002000000000020000400000000 -00040000000018000100000000001000008000000010000020000400010060000000010000020000800000000210002000000002800000000020000400000000 -00040000000018000100000000001010008000000010000020000400210060000000010000220000800000000a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a1000020000000000000004000020002020000000000000001000000000000000000 -000080050022000000000000820100520880008002000012250040000100a1000020000000000000004000020102130004000102000001008000000000000000 -000080450022000000000040820100520880008202000012250040000100a1000020000040080100004000020122130004000102000001008000400000000000 +00000080400000020000000000000040000000000200000020000000010000000000000000000000004000000002020000000000000001000000000000000000 +00000080480000020000000000002040208000000200000021000020010800000000000000000000084000000002020000000000000023000000300000020000 +00000084480000020000000000002050228004000200000021000220010800004100004000800000084000000022020000000011000063002000300000820000 +00000084480020820000000000002150228004000200000021000220010c01004100004010800000084000000022020000000011000063002000300010820000 1288 ClCC[NH+](C)C.[Cl-] -05000000000000000000000000100000004000000000000000000000000000000000000000000000000000000000000000000000000000000080200000000000 -05004000000000000000000000100000004000000000000000000000000000000000000000080000000080000000000000000000000000000080200000000000 -05004000000000000000000000100000004000000000000000000000000000000000000000080000000080000000000000000000000000000080200000000000 -05004000000000000000000000100000004000000000000000000000000000000000000000080000000080000000000000000000000000000080200000000000 +04000000000000000000000000100000004000000000000000000001000000000000000000000000000000000000000000000000000000000080200000000000 +0c000000000000000000000000100000004000000000000000000001000000000000000000000000400000000000000100000000000000000080200000000000 +0c000000000000000000000000100000004000000000000000000001000000000000000000000000400000000000000100000000000000000080200000000000 +0c000000000000000000000000100000004000000000000000000001000000000000000000000000400000000000000100000000000000000080200000000000 1289 C12CC3C(=CC=CC=3)C=1C=C(C)C(C)=C2 -00000000000000000000000008000040004000000200000000000004010000000000000000000000404000000002000000000000000001000000000000000000 -0000000000000000080000000800004000c000000200000001000004010024000000002001000000404000000083000000000000000001000000c00000000000 -0000000400000201080040020800004000c001000220000003000004010024020000102001000000404000000083000002000000008001000000c00000000001 -000000040004020108004002080000c010c001000230000003000004010024020100102001000000404000000083000002000000008001000002c00000400001 +00080000000000000000000000000040004000000200000000000004010000000000000000000000004040000002000000000000000001000000000000000000 +0008000000000000000010000000004000c000000200000001000004010000002000004000040280004040000002000000000000000001020000c00000000000 +0208000504010000000010000000004004c000000200000083005004010000002000004010040280004040000002000000000000000011024000c00000000000 +1208000504030000000014000000004004c000000202000083005004010000002000004010040280006040000002000000200000000011024000d00000000000 1290 OC1C=CC(=O)C=CC=1 00000000000000000000000000000000000000000000000000000000000000000000000000000000007000000102000000000000000000000408000000000000 -00000000000000000000000000000000000000000001000000000000000000000080000084000000017000000102000010020000000000000408000000000000 -00000000000000000000001000000000000040000001000000000000000004000080000084000000017100000102000090020000100000000408000000000000 -00000000000000000000001000000000000040000001000000000000000004000080000084000000017100000102000090020000100000000408400000000000 +00000000000000000000000000000000000000000001000000000000000000000080000084000000007800000102000010020000000000000408000000000000 +00000000000000000000001000000000000040000001000000000000000004200080000084000000007808000102000010020000000000000408002000000000 +00000000000000000000001000000000000040000001000000000000000004200080000084000000007808000102000010020000000000000408002800000000 1291 O(C(C)C)C(=O)C(C)=C -02000008000000000000000000000000000002000000000100000000002000000000000000000010000000000000000000000000000010000000000000000000 -02000008020000000000000000010000000002000000000100000000002000000000000000000050000000000000000001000000000010000000000000000000 -02000008020000000000040000010000000002000000000100000000002000000000000000000050000000000000000001000000000010000000000000000000 -02000008020000000000040000010000000002000000000100000000002000000000000000000050000000000000000001000000000010000000000000000000 +00000008000000000000000000000000000002000000000100000000002000000000000000000010000000008000000000000000000010000000000000000000 +0000000800000000000000000000000000000200000000010020000020a000000000000000000050000000008000000000000000000010000000000000000000 +0000000800000000000000000000000000000200000020010020000020a000000000000000000050000000008000000000000000000010000000000000000000 +0000000800000000000000000000000000000200000020010020000020a000000000000000000050000000008000000000000000000010000000000000000000 1292 S1C2C(=CC=CC=2)N=C1SCCO -00400000000000000000000000000000008000000000000200000000001000000400000000000000004000400002020000000000000010000020000000000000 -00400000000000000000000100010000008000000000000201008000001000000400000040000000006000600402020008010000000010200020000000000000 -804100000000000000000001000100000080000800000002010080000010000004020000400120000060006004021200080100000000102000200000000a0000 -804100000000000000000001000100000080000800000082010080000010000004020000400120000060006004021200080100000800302000200000000a0010 +000000000000000200000000000000000080000000000000000000000010000004000000000000000040000002020200000000000000100000a0000000000000 +000000800100000200000000000000000080000000001000010000000012000004000100000020000060000002020200002000000020100000a0000000020000 +000000800140008200000000000000000080000000005000010100000012000014000100801020000060000002020200002000400020100000a0000000820004 +000000800160008200000000000000000080000000005000010110000012000014000100801020004060000002020200002000400020100000a0000000820004 1293 ClC1=NC(OC2=CC=CC=C2)=NC(Cl)=N1 00000000000000000000000000000000008000100000000000000000801000000000000000000000006000000002000000000000000000000008000000008000 -00000000000000000000004000000000009000100000000001000000801000100000000000000080086001000002000000200000000000040008000000008000 -80000000000000014080024000000000009100100000000101000000801000100000000000000080086001000002200400200000000000040408000000008000 -8000000000000001408002500000000000910010004000010100000080100010000000000000008008620100000220040020000000000004040a000000008000 +0000100000000000000000400000000000800010000000000100000080100010000000000000008008e041000002000000000000000000040008000000008000 +0000110000000101008000400000000000800010000000000100200080100250000000000001008008e041000002000400000000000000040008000000008000 +0002110000080101008000400000000000800050000800000100200080100250000000000001008008e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a00043101800008000041000084000218180080000200000020000900000d40054000401022080000021000a0104081008800080420481 +00000000020000000000000050000000800000100000000000000000000010000800000000000010005000000102200000000000800004080008800000000401 +02000001030000008000004050000000800000180000040001000000008010000800000004200010005000208102200000002800800004080008800000000401 +02000085030000008080004050180000a0000018000004000100000000801000881000000420001400500022810228000000280880000c080008800001000401 +0200008d030010008080024050180000a0000018000004000100000000801000881100080430001400500022810228000400280880000c080008800001000401 1295 OCCC1NC(CCO)NC(CCO)N1 -00000000000000000000000000000000008004000000000000000000000000000000000000000000080000000000000000000000000000000020000000400000 -00000800000000000000000000000000008004000000040000000000000000000000000000000000080000000000000000000000000000000160000000400000 -00000800000040000001000000000000008004000000040000000000000000000000000000000000080000000000000000000000000000000160000000402000 -00000800000040080001000000000000008004000000040000000000000000000000000000008000080000000000000000000000000000000160000000402000 +00000000000000000000000000000000008004000000000000000000001000000000000000000000000000000000000000000000000000000020000000400000 +00000800000000000000000000000000008004000000000000000000001000000000000000000000000000000001000000000000000000000020000101400000 +00000800000000000000000000020000008004002000000000000000001000000000000000000000000000002001000000000000000000000020000101400000 +00000800000000000000000000020000008004002000000000000000001000000000000000000000000000002021000000000000000000000022000101400000 1296 S(C(=S)N(CC)CC)CC -00000000000000021000000000000000100000000010000000000000000000000000000000000000001000000000080000800000000000000000000000000000 -00010000000000021000000000000002100000000010002000000080800000000000000000000000001000000000080000800000000000000000000000000000 -20010000000000021000000000001002100000000010002000000080800000000000000000000000001004000000080000800000000000000000000000000000 -20010000000000021000000000001002100000000010002000000080800000000000000000000000001004000000080000800000000000000000000000000000 +00000000000000020000000000000000100000000110000400000000000000000000000000000000000000000000000000800000000000800000000000000000 +00000000000000020000000218000100100000000110400400000000000000000000000000000000000000000000000000800000000000800000000000000000 +00000000080000020800000218000100100000000112400400000000000000000000000000000000000000000000000000800000000000800000000000000000 +00000000080000020800000218000100100000000112400400000000000000000000000000000000000000000000000000800000000000800000000000000000 1297 [Cl-].O=C(N(C)C)C1=CC=C(/N=C(/[NH2+]C(N)=N)\N)C=C1 -00000040040000020000020001100000000000000000004000000200000000000000000000000010004000000002000010000000001000000008000000010000 -00000040040000020000020001100200000000000000004000000200000000000020000000000010004000000002000410000000001900240008080a00010000 -00080440040000024002020001100200000000001000004000000200000000000030000080000010004000000002000410000000001900240008080a00018000 -000c0440040000024002020001100200000000001000004000000200000000000030000080004010004000000002008418000400001900240008080a00018004 +000000400400000a0000020000100000000000000000004000000200000000000000000000000010004000000002000010000000001000000008000000010000 +000000400400000a0010020100100200000000000000004000000200000000000020000000000010004002000002010410000000001900200008080000010000 +000800400420000a4018020100100200000000041000004000000200000000000030000000000010004002000002010410000000001900200008080040010000 +000800400420000a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c0000000000000000 +00080000040000000000000000000000004000000410600000000800000060004000010000100002000000000200000000001000000000040000000000000000 +00080000040000000000000000000000004000000410600040040800000260004000010000100002000000100200000000001000000000040000000800000000 +00280000040000000000000000000000004040000410600040040800000260004000010000100002000100100200000000001020000000040000000800000000 1299 N#CC=CC 00000000000000000008000000000000800000000010000000000000000000000000000000000000000001000000000000000000000040000000000000000000 @@ -7794,460 +7794,460 @@ N#CC=CC 0000000000000000000a000000000000800000000010000200000000000000000000000000000000000001000000000000000000200040000000000000000000 1300 OC(CCC)C=C -00000000000040000000000000000000000020000010000000000000000000000000010000000000000000010000000000400000000004000000000000000000 -08000000000040000000000000200000000020000010000000000000000000000000010000000000000080010000000000400004000004000000000000000000 -08000000000040000000000000200000000020000010000000000000000000000000010000000000000080010002000000400004000004000000000000000000 -08000000000040000000000000200000000020000010000000000000000000000000010000000000000080010002000000400004000004000000000000000000 +00000000000040000000000000000000000020000010000000000008000000000000010000000000000000000000000000400000000004000000000000000000 +00000000000040000000000000000000000020000010000000000008000000000000010000000000000000000000000000420004000004000000080000000000 +00000000000040000000000000040000000020000010000000000008000000000000010000000000000000000000000000420004000004000000080000000000 +00000000000040000000000000040000000020000010000000000008000000000000010000000000000000000000000000420004000004000000080000000000 1301 S1C2N(C(=O)C2NC(=O)CSC2=CC=CC=C2)C(C(O)=O)C1(C)C -000000000000000000000000100000008000001000000000010000008000000000000000000000100050004001022000000000000000040a1008000000000401 -000000000000600000800040100000008000001000000000010000088000200000000000805000100050004001032002000000000081040a1008800080400401 -000000000024e00000800042100000008000001008000000018100088024200000020000807000100050004001032002000020000081040a1008800081400401 -000000000024e100008000421000000080000010080000000181000882a4200000020000807000100050006001032002020020000081040a10088000814004a1 +000000000200000000400000500000008000001000000000000000008000000000000000000000100050000001020000000000008000040a0088000000000401 +020000010200000080400040580000008001001800000000010000008000000000000080041000100050002081030000000008008000061a0088000000000401 +420000050200000080c0004058080000a0010018000000000100000480200000800440800410001000500020810300800000080880000e1b00c8000000000401 +620000050200000080c0004058084000a0010018000000000300000480200004800640800410001000500020810300800040080880400e1b00c8000000000401 1302 N(C1CCCCC1)(CC#N)CC#N -00000000000000000000000000000000000010000000000000000000000100000080100000000000000001000000020000000800000000000000000000000000 -00002000000000000000000000000010000010000000000000100040000100000080100000004000000001000000020000000800000000600000000000000000 -00002000000000000000000000000010000010000000000000110040000100000880100000004008000001000000020000004800000000600000000000040000 -00002000000000000000000000000010800010000000000000110040000100000880100000004008000001000000020000004800000000600000000000040000 +00000000000000000000020000000000000000000000010000000000000010000084100000000000000001000000000000000000000000000000000000000000 +10080000000000000000020004000012000000000000010000000000000010200084100000000000000001010000000000000000000000000000000000000000 +100800000200000000000200240000120000400000000100000000000000102000c4100000000000000001010000400000000000000000000000004000000000 +100800000208000000000200240000120000400000000100000000000000102000c4100000000000000001010000400000000000000000000000004000000000 1303 [Cl-].O=C(NCCCC)C1=CC=C(/N=C(/[NH2+]C(N)=N)\N)C=C1 -00000040040000020000000001100000008000000010204000000000000040000000010000000010004000000002000000000000001000000008000000010000 -000000400400000200000000051002000080000000102040000000000000640002200100000000100040800000020004000000000019000400080a0000010000 -000808400400000240020000051002000280000010102040000000000000640002300100000080140040880010020004000000000019000400080a0000010000 -000808c004000002400200000550020002910000101020400000000000006400023001000000c0140040880010020084000000002019000400080a8000010004 +000080400400000a0000000000100000000000000010204000000000000040000000010000000010004000000002000000000000001000000008000000010000 +000080400400000a0010000800100200000000000010204000000000000064000020010000000010004002000002000440000000081900000009080000010000 +000880480400000a40140008001002200000000410102040000000000000640000b0010000000010004012000002000440000000081900000009080000010002 +000880480400000a4014000c001002200001000410102140000000000000640000b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a000000100230100800000000000000000021 +00000000000000000000000000000000000000000010000000000000000840000080050000000000004000000002000000000000100000000000000000000000 +40000000000000000000000000000004000000000010000002000000000860080084050000000010104000000202000000000000100000000000000000000000 +40000000000000400000000000000004000000000010000102000000000860080084050000000010104200000202020000000000900000000000000100000000 +40000000000000400000008000000004000000000010000102000000000860080084050000000010104200000202020000080000900000000000000102000000 1305 ClC1N=CN(C)C=1[N+]([O-])=O 00000000000000000000000002000000000000000000400000020008000000004000000002000002000000000000000000000000000000000000000008408000 -00000000000000000000000002002000000000000840400000020008000000004000000002000002000800400000000000000000020000000000000008408000 -00020000040000000000000002002000000000000840400000020008000000004000000002000002000800400000000000000000020000000000000008408000 -00020000040000000000000002002000000000000840400000020008000000004000000002000002000800400000000000000000020000000000000008408000 +10000000000000000000000002000000000000000840400000020008000000004000000002000002000800400000000000000000020000000000000008408000 +10020000000000000000000002000000000000000840400000020028000000004000000002000002000800400000000000000000020000000000000008408000 +10020000000000000000000002000000000000000840400000020028000000004000000002000002000800400000000000000000020000000000000008408000 1306 O(C(=O)C(C)(C)C)C1=CC=CC=C1 00000000000000000000000000008000000002000000000000000000004000100000000000000010006000000002000000000000000000000008000000000000 -00000000000000000000004000008000000002000000000001400000004000100000000000000010006000000002000000000000000000140008100000000001 -00000000000000000880004000008000000002000000000001400001004000100000000000000010006000000002000500000000000000140018100000000001 -00000000000000000880004000008000000002000000000001400001004000100000000000000010006000002002000500000000000000140018100000000001 +00000000000000000000004000008000000002000000000001400000004000100000000000000410006000000002000000000000000000140008000000000001 +01000000000000000880044000008000000002000000000001400000004000100000000000000410006000000002000400000000000000140008020000000001 +01000000000000000880044000008000100002000000000001400000004000100000000000000410006000000002000400000000000000140008020000000001 1307 S(C1N(CCN(CC)CC)C2C(=CC=CC=2)N=1)C1=CC=C(OCC)C=C1 -00400000000002020000000000000000000000000010000800001000001102020000000000000000007010000002000000000000000000020028000000000000 -204004100000020200000000000010000000000000100008010010000115020a0044000020000000007010400002000400800020002000220228000880000000 -204004100000020200008000000010200040000800100028010010000115120a004408002800002002f01040410600040080002000200062826c000880000000 -204004100000020200808000000010200040000880100428090210800115120a004408002800002002f05048450600041084002000200062826c000880000000 +0000000800000a020000000000000000000000080018000800000000001000000000000000000000007010000602000000000000000000020008000000000000 +2000001800000a020000010100000080000000080018020801008000001010080000010000000000007010480603000000800004000100020008000000080800 +2000009800000e0200000901000808800000400c10190228010082000010100a000001000010010000701048460700000080000400010002000c000000080800 +208000b800000e0201000901000808800000400e10190228010082000010100a001001000010010000701048460700050080000400410082008c000100080800 1308 O=C([C@H]1C(C)(C)[C@@H](CC)C1)C -00000000000000000000000000040000800202000010000000000001000400000000000000000010000080000000000000000000000000000000008000000000 -00000200000000000000000000040000800202000010000000000001000400000000010500000010000080000000000000000000000004000000008000000400 -0000020000000000000000000004000080020200001000000000000110040000000001a500000010000080000000000000000000000004000000008000000400 -0000020000000000000000000004000080020200001000000000000110040000000001a500000010000080000000000000000000000004000000008000000400 +000000000000000000000000000400008002020000100000000000010004000000000000000000100000c0000000000000000000000000000000000000000000 +000000000000000000000000000400008002020400100000000000010004000400000104000000500000c0000000000000010000000000000000000000000000 +000000000000000000000000000400008042020400100000000000010004000400000104000000504000c0000000000000012000000000000000000000000000 +000000000000000000000000000400008042020400100000000000010004000400000104000000504000c0000000000000012000000000000000000000000000 1309 O1CCN(/C(/NC2CCCCC2)=N\C2CCCCC2)CC1 -00000000200000000000000010100000002000000000000000000000000000000480000002000000000000000000020040000000000000000000000000000000 -80000000200000000200000010100010002000008000000014400000000000010480000003004000000000800000020040100000000000000000000000000000 -8000000020000080020000009010001000200000800000001440080000000229048000000300400a000000800000820040100000001000000000002400000000 -8000010020000080020000009010001042200000800000201440080000000229048000000300400a000000800000820048100001001000000000002400000000 +0000000000000000000000001010000000a040000000100000000000000010000080000000000000000000000000000040000000000000000000000000000000 +0000000010000000000000001410001000a06a000000100000400000000010000480042000000000000000000020000040000000000000000000000000000000 +0000080010001000000000001410001000a06a001000100000520002000010000480042100010800000008200030000040000000000000000000404000000000 +0000080010001200080000001410801000a06a001000100000520002000010000480042100010800000008200030000040080000001000040000404000000000 1310 [Cl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lC1=CC(C(OC)=O)=C(OCCN(CC)CC)C=C1 -00000080000400022000000000001000000000000010000800000000000103000000000000000410000000000000000000002000000001000008000000008000 -00000080000400022000000000001040000000000110000800000000001103000004100400000410000000400000000000002500006001000008100000009000 -00040080000400022004880000001044000000004110000800000200001103002004100400800410000000400000000000002500007001000008100000029000 -0004008000040002a004880000011044000000004110000800000200001103002004100500800410000000400000000000002500007001000008100220029000 +00000000010400020000000000001000000000080010000800000000000001000000000000000410000004000400000000002000000001000008000000008000 +000000100304800200000000008010c0000000080010000800000000000001000010000400000410000004402400004000002000000001000008000000008040 +000000104304800200040020008010c0000000080010000800000000000001000010000400000490000004402c000040000020000000010000080010c0428140 +000000104304800200040020008010c0000000080410080a40000000010001000010000400000490000004402c000040000020000000810000080010c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d000100001001001408200090500200064400000010001 +0000000802000801000000000000080002842008000810002006000824800000201000000023021201d020100001001001408200090500200064400000010001 1313 [Cl-].[Cl-].[N+](CC(C1=CC(C(C[N+](CC2=CC=CC=C2)(C)C)C)=CC=C1)C)(CC1=CC=CC=C1)(C)C -00000000000000000001020100101000010002000040000000004000000000000000000000000000004000000002000000000100000001000008000000000000 -00000000800000000003024100101000210002000048000001004100000100000000000004000080004000020002000800140100000001000108000800020000 -0000000080000600008302410010100021400200004800000100610000010040000000002c400080004400820002000801140140080101000109000800030000 -0000010082000600008302410a10102021400200004800000500610000010040000000002c480080004400824002000801140140088101000109010800030000 +00000000000000000001020100101000000002000040000000004000000000000800000000000000004000000002000000000000000001000008000000000000 +00000000010000000001024100101000200002000040060001004000000000400802000004000000004000020002000800000000000001000108000800020000 +0000000001000000008102410010120020100200004006000100600000200040080280800400000000c4000200020008018200002001010001080008000a0000 +0000000001000000008102414030120020900a000040160001006000a0200040080280800400000000d4000300120008018200002001010001080008000a0000 1314 N(CC12CCC(CC1)(CNC1CCC3C1=CC=CC=3)CC2)C1CCC2C1=CC=CC=2 -00000100000000000000080002000040000000000002000000000004000000000000000000000000404000000002020000000000000000000000000000002000 -00000100000000000000080002000040000000000002001001000004000020004000200000000000404000000002420000800400000000800000000400002042 -000001000080000000000c100200004000000100040200108100000401002000400030000000000040400000002a420000800400020001800000000404002042 -000001000080000000000c50020001400000010004020010810000040100200040003000000000084040000000aa420000800400828101800000000404002042 +00000100800000008000080002000000000000000000000000000004000010000000000000000000004040000002000000000000000000000000000000000000 +00000100800010008000080002000000000000000000040001000004000010002000004080000000004040000002000000000000000000808000002000000042 +0000014080001100800008100200000004000000000044000100000400001000a000004080000200006040040022000000000000000000808000002408400042 +0000014080001300804008100200840004000000000044000120000400001000a00000408000020000e040040022000000000000000000808000002408400842 1315 S(C1=CC2C(CC(N)C)=CNC=2C=C1)C -00002000040020000000000008000000000002000000000100000000000000000000000000000000002000080020000000000000800001020008000010000000 -00002000040020000000000088000800000002000088000101001090000000000010000000000000002000080022000000800000800001020008000010000080 -00002020050020000000000088000800000002000088000101001090000000000011000000000000006000480022008000800000a00001220008008010000080 -00002060050020010000000088000800000002000088000101041090000000000011000000000010006000480022008110800000a00001220008008014000080 +00082000040020000000000000000000000002000000000100000000000000000000000000000001002000008020000000000000800001020008000000000000 +00082000040021000000000081000804080003000000000300000000004000000000000000000001002000008020400000800000800001020008000000000080 +800a202004006100000000008100080408000300000000130000000000400000000003004000000100a000008020400000800000808001020008000000000080 +800a60200400e100001000108100080408000340000002130000000020400000000003004000000100a000008020400000800000808001020008000000000080 1316 ClC1=CC2SC3C(CC(OCCN(C)C)C=2C=C1)=CC=CC=3 -00000000000000000000020000001800000000000000000200000000000100000000000000000000404040000002020000003000000021240008000000008000 -00000000000800000000020400015c000080000000000202010000000041200000000004000000004044e0410002020000003800000021240408000000008000 -80200000000800010000020400015c0000840100000052020100000082c1200000000005020000004044e0410002120000003800000421240408400000008018 -80200000080800010000020400015c0000842100000052020100000082c1208000000005020200004044e0410002128000013800000421241408400004008018 +00000000000000020000020000001800000000080000000000001000000000000000000000000000004040000402020000002000000001200008000100008000 +00000090004002020200020400001840100800080200000001001000002000002400000400000000004040400402020000002000000001200008000100028000 +201000d000400202020002040000184014085018020010000141500000200800240000040000000000404054040202000000200000000121000a000100828000 +201400d020400202020002040004184014085038020010020141500000202800240000040000000000404054040a020000002000200001a1000a000100c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a080000808000020210002100000000000440504041040808001000000400402001010008000000004285 -060b0d0040040041801000040600004810081000900a08000084a150120210002100000c20000440706041440809011000010404502001010188000000014285 -062b0d0040060041801080040704004c10089000944e28100084a150520a10002500082c2240044070e041440809231011010404503001010188081000494285 +00400100000400000000000000000000100000000000000000008080000010002100000000000400004041000008000000001000000005000008000000004000 +12410100000400c28000000400000040100010000009000008408082000010022100008040000400004541000808001001001000040005040008004000104005 +1245010801c400c3800020040010204018801880000980008c40a1820000101221080080c0000400104543020828001a01001004040005040008004080145005 +1245011a51c410e3c400210c0010204018801a80000980008c40a1820080101261280080d0000400104563020828001a01003004440005040028084080145805 1319 [As](O)(O)(=O)C1=CC=C(N(CCO)CCO)C=C1 -00000008000000000000000004000000008001000000000000080000000100000000040000000000004000000000004000000000000000000028000000000000 -00080008000000008000000004000000008041000000000000082020000100000004040008000000004000000000004004000000000000000028220000000000 -000800080000000080000000040000000082410000000000000820200001000040040400080000008040000000000040040000000000000000282200a0000000 -000800080000000880000000040000000082410020000000000820200001000440040400080000008040000000000040040000000000000000282200a0000000 +00000008000000000000000000000000008011080000010000000000000000000000040000000000004000000000004000000000000000000028000000000000 +00080008000000000000000000000000008051092000010000000000000000000000040008000000004000100000004084002000000000200028000000000000 +10080008000000000000000020000000008051092000010000000000000000000000040008000020004000100000004084202000000000220028000080000000 +10080008000000000000000020000090008051092000010000000000000000000000040008000020004000100000004084202000000000220038000080000000 1320 O(C/C=C(/C)\C)C(=O)C1=CC=CC=C1 -00008080000000000000000001000000000002000200000000000000000000004000000000000010004000000002000000000000000000000008000000000020 -00808080000000000000004001000000400002000200000001000000000000024000000000000010004000050202000008000000000000000008000000000020 -00808082000000000480004001000010400002000200000001000000000000024000000100000010004020050602000008000000000000000008002000000020 -00808082000004000480004001000010480002000200000001000000000000024000000300000010004020050602000008000000000000000008002000000020 +00008000000000080000000000000000000002000200000000000000000000000000000000000010004004000002000000000000000000000008000000000020 +0000a000000000080000004000000000400002000208000001000000008000020000000000000010004004000002000008000000000000000008000000041020 +1000a00000000008008000400000000040000200028c001001000000008000020000000000000010004004000102000008000000000000000008000000043020 +1000a00000000008008000400000000040000200028c001001000000008000020000000000000010004004400102008008000000000000400008000000043028 1321 O=C1C2CCCCCC=2NC2C1=CC=CC=2 -00000000000000000000000000020000000000000002000000008000010000000080000000100400005000000002000000000000000000000002000000000000 -0000400000000000000000000002041040800000080200000100800001400000008000020010040000580000000a000000000000000000000002000000001200 -0210400400000000000000000002041040800000080200048140800001400200008800020011040108580400010a000000000000000000000012000000001202 -02104004000000000000000000020410408020000c0a00048140800001400208808800020019040108580480090a000000000000084000000012000002001202 +00000000000000000000000000020000000002000000000000000000010010000080000000000410005000000002000000000000000000000002000000000000 +20000000000208020200000004020010008002000000000001000000010010000080000000000410005400400002000000000000000000000002020100000000 +20000004000208020200000004020090008002200000000001002000012014000080200000000410005408402002000000000400400000000002020101000040 +22000004004208020201000004021090008002200300000001002000012014000080200800000410005408406002000000000400600008000002020101008040 1322 ClC1=CC2C(OCCN(C)C)=C3CCCCCC3=NC=2C=C1 -0000000000000000000002000a001800000000000002000000000000001102002080000000100004000000000000000000002000000001000008000000008000 -000840000000000003000a000a001810408000000002000000100000001102002880000401100004000800400000000000202800004001000008000000208000 -002940800000000103000a200a001810408000000002000400500800001102043880080401100804000900400000004000212800004001002009000000218000 -002940800000000103000a200a00181140a108000802000400500800001102043880080401140804040980400000804000212a00004401002009000000218000 +00080000000000000000020000001800000000080000000000000000001010000080200000000014000000000400000000003000000001000008000000008000 +001800100000080002002a0005001830000000080200000000000000001090000080204400004214000000400400000000003000000001000008000000008000 +a01800900004080002002a0005001830000080080640000002000000001090000080204420004214044800400400000010003000000001000008084001008000 +b01800900004080022002a01950018300020a0280640000002000000001090000080204520104214044800400400200010003008000001020008084001208000 1323 O(C1N=C(N)N=C(N=[N+]=[N-])N=1)C 00080000000406000000000000000000000000100000000000042020001000000100000000000000000000000000000000000000000000000000000000000000 -00080000000406000000000000000000000008500000000000042020401020000100000000000000000000000000000400000000001000000080000100000020 -0008000000040600000404000000000000000850000000000004a020501020000100000100000000000000000000000400000000001000040080000100000020 -0008000000040600000404000000000000000850000000400004a020501020000100000100000000000000000000000400000000001000040080200100000020 +00080000000406000000000000000000000008100000000000042020401020000100000000000000000000000000000400000004001000000080000100000020 +0008000000040600000404000000000000000810000000000004a020401020000100000100000000000000000000000400000004001000040080000101000020 +0008000000040600000404000000000000000810100000000004a020401020000100000100000000000000000000000400000004001000040080200101000020 1324 Cl.Cl.O=C(NC1=CC=C(C2NCCN=2)C=C1)C1=CC=C(C(=O)NC2=CC=C(C3NCCN=3)C=C2)C=C1 -00000200000000000000000001000040008040000004000000400000000000000000000000000010004004000000000000000000000000000108000010000000 -00000280080000000020000005000240008040000004000000500000000000000004000000002010004024000000000010040000010000040108000010000000 -00000280080080040020000005000240008040000804000000500010000000000004000004002010004024000200000010040000010080240108000010064000 -00000280098080040021000005110240108040000804010000500010000000000004800004002010004024000200000410040000010080240108000010064000 +00008200400001080000020000000000000000000004000000400000000000000000000000000010004004000000000000000000000000000108000000000000 +00008280480081080010020400000040000000000024000000400000000001004000000000000030204006000080000040000000010002000108000000000000 +000082804800810800104204000000400022000000240000004800000000a1804000000002002030204006000080000040000000810002000108400000000000 +000082804920810800104284000000400022040000240000004800000000a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a4000800080080000000000000000020008000001000000002100000012000006000001004000000000000009000008000020012000 +002000000104008800004a4001800080080000000000000000020008000001000200002100000012408006000001004000000000000009000008000020012080 1327 ClC(Cl)C1=NC(C(Cl)Cl)=NC(C(Cl)Cl)=N1 -00000000000000000000000000000000000000000000000000000000011000000000000000000020000000000000000000000000000000000000000080000000 -00000000000000000000000000000000020000000000000000000000011000040000000080000020000000000000000000000000000000000000000080000000 -00000000000000000000000000000000022000000000000000000000011000040000000080000021000000000000000000000000000000000000000080000000 -00000000000000000000000000000000022000000000000000000000011000040000000080000021000000000000000000000000000000200000000080000200 +00000000000000000000000000000000000000000000000000000000001000000000000000000020000000000000000000000000000000000000000080000040 +00000000000200000000000000000000000000000000000000000000001000000000000000000020000000000000000000000010000000000000200080000040 +00000000000200000000000000000000000000000000000000000000001000000000000000000020000000400000000100000010000000000000200080000040 +00000000000200000000000000000000000000000000000000000000001000000000000000000020000000400000000100800010000000000000240080000040 1328 O(C(=O)N1CCCCC1)CC -00000000200002000000000000000000000800000010000000000000000000004480000000000010000000000000000000000000000000000000000000000000 -00000000200002000000000000000410300800000010000000000000000000804480000000000010080000000000000000000000000000000000000002000000 -00000000200002000000000000000c10300800000010000000080000000000804480000000000110080000000000000008000000000000000000000022000008 -00000000200002000000000000000c1030080000001000000008000000000080448000000000011008000000000000000c000000000000000000000022000008 +00000000000002000000000000000000008000000010100000000000000000000080000000000010000004000000000000000000000800000000000000000000 +00000000020002000000000000008010008000100010180000000000000000000080000000000010000804000000000000000000000800000000000000000200 +00000000020002000080000000008010008000100110180000000000008000000080000000400010000844000000000000000000000800000001000000000200 +00000400020002000080000000008010008000100110180000000000008000000080000000400010000844000000000000000000000800000001000000000200 1329 S([C@H]1OC(C(NC(=O)[C@H]2[NH+](C)CCC2)C(OC)C)[C@H](O)C(O)C1O)CCOC(=O)C1C(O)=CC=CC=1.OC1C(C([O-])=O)=CC=CC=1 -0000008240040000000000000000100200000a420800000104100000000021004480000000000012004000000002020014000000010000800420000000000000 -0000108240040040000000000804124a00000a42190020010510000c000929024590000000000012024000400002060094140400010000800420000008000000 -00001082400420c0000000400884124a06000aca190020010510000c800929024590200000020012024000420003060094140404010800820424004048000800 -02001082400420c0000000400885124a06000aca190020010510000c8009290245b02900000200120240204208030600941404040108008e0424804048100800 +00000000000400000000020000001002000002400a000001041000800000330004800000000000100040040000020000040001100040000004a0000000000000 +01401008000400088000020008001212000002401a000001071200800000330204801010040000100041040104020000041001100048000014a0000000200020 +0140110a001420288000424208001212000002481a00000107128080000033221484101024004010004104018402000004100110005b000014a0004008200020 +0140150a021c3428820042c208005212000902481a00000107128090000033221484109024004010024104018402000004100110105b000014a0004008200020 1330 O(CCN(CCOC(=O)C)C(=O)C)C(=O)C -00000000000000001000000000001000008002000000000000000000000100004000000000000010000000000008000000000000000000000000000000000000 -00000000800000001000000000001000008202200000002000000000000100004000000000000010000000000008000000040000000000000800000000000000 -00000000800000001000000000001001008202200000802000000000000100004000000000000010000080000008000000040001000000000800000000000000 -00000000800000001010000000001001008202200000802000000000000100004000000000008010000080000008000000040001000000000800000800000000 +00000000000000000000000000001000008002080100000000000000000000000000000000000010000004000008000000000000000000000000000000000000 +00100002000000000000000000001400009002080100000000000000000000000000000000000010000184000008000000000000000000000000000000000000 +00180402000000000000000000001400009002080100000000000000000000000000000000000010000184000008000000000000100000000000000000001000 +00180402000000000000000000001400009002080100000000000000000000000000000000000010000184000008000040000000100000010000000010001000 1331 S(CC(OCC)=O)C#N -00000000000002000000000000008000800000100010000000000000000000004000000000000010000001000000000000000000000000000000000200000000 -00000000000002000000000000008000800000100010000000000000000000804000108000000010000001000000000000000000000000000400400200020000 -00000000000002000000010000008040800000100010004000000000000040804000108000000010000001000000000000000000000000000400400200020000 -00000000000002000000010000008040800000100010004000000000000040804000108000000010000001000000000000000000000000000400400200060000 +00000000000002000040000000008000800000000010000000000000000000000000000000000010000005000000000000000000000000000000000200000000 +00000000000002000040000002008000800000000010000000000000000000002000000000000010000805000000000000000014000000000400000200000000 +00000000000002000040000002008400800000000010000000088000000000002000000000000010000805000000000000000014000800000400000200000000 +00000000000002000040000002008400800000000010000000088000000000002000000000000010000805000000000000000014000800000400000200080000 1332 [Cl-].O=C(NC1=C(C)C=CC=C1C)C[N+](CC)(CC)CC=C -00000000100044000001000000100060000000000210000000000200800020000000000000000010004000000002000000000000000000000108000000002000 -00040000182044000001000000100060000000000610000000040200800020000040000004001010004000000002008000800801000000000108040000002000 -00040004182044000001200000100070010000008e10000000040200800420010040000004001010004000000082008000800801000000000108040004002000 -000c0004182044000001200000100070010000009e1000000004020088042001004000000400101000500000008200800080080140000000010a040004002000 +00000000100044000001000200100060000000000210000000000000800020000000000000000010004000000002000000000000000000000108000000002000 +00042000182044000001800200100060000000000610000002840000800020000040800004001010004000000002000000000000000000000108000000002000 +00042004182044000041800200100060000000000e10000002c40804800420000040800004001010004000000002000000000800000000000108000004002000 +00042004182044000041800200900060000000000e10000002c40804800420000040800004009010004000000002020000000800000000000108000005202000 1333 N1(CCCC1)CC1C2C(=CC=CC=2)NC=1 -00000000000000000000000000000000000000080000000000028000010000000480000000000000004000080002000000000000800000000000000010000000 -00000000000000000000800020000400408000080000008001028000010000000480000200000000004000080002000000000000800800000000008010000010 -00400004000000040000804020000400408200080080008001828000010000000480000240000000004000080002000000000000800800000010009010020810 -00402004000080040000804020000420408200080080008001828000090000000480800240000000004000080002000000000000800800000010009010020810 +00000000000000000000000000000000000002080000100000020000010000000080000000000001004000008002000000000000800000000000000000000000 +00000000020010000200000400000000008002080000100201020000014000000080000000000001004000008002000000100400800800000000000010000000 +00000004020010042200000408000080008002080000100211020000014000000080000020000001004000108002010000100c00800802080000000010000000 +00000004120050042200000408000080008002080000100211020000014000020080000020000001004000108002210800100c00800802080000000010000000 1334 ClC1=CC=C(C(=O)C2=CC=C(C)C=C2)C=C1 -00000000000000800000000001000000080000000200000000000000000000000000000000000010004000000000000000002000000000000008000000008000 -00000000000000800000010001000200080800000200000100000000000000000040000004000010804000400000000000002000400000040008000000008000 -000000000000008020000110010002a0081800000200000100800000000000000040040004000010804000400000000000002000400000040008000000008000 -00000000000000802000011001000aa0081800000200000100800020040008000040040004000010804000400000000000002000400000040008000002008000 +00000000000000880000000000000000080000000200000000000000000000000000000000000010004000000000000000002000000000000008000000008000 +00000000000000880010010000000000080000000200000100000000000000008040000004000010004002400000000000002000400000000008000000008008 +00000000000000881010010010000000080000000200000100000000000000008040040004400010004002402000010000002000400020000008000000008808 +00000000000000889010010010040000080000000200000100000000000000008040040004400010004002412000010000002000400020020008000000008808 1335 [Cl-].[NH+](C1=CC2C(=CC3=C(N=2)C=C(N)C(C)=C3)C=C1)(C)C -00000000000004200000000000100040004000000200000000000000001001000800000000000004000000000000000000000000000201040008000000000000 -24000000000004200000000140100040304000000200000100000000001001080800000008080004008000000000080000000008010201040008080000000000 -2404000800000420000000414010004070400000020002011000000000102108080020000808000600800000104008000000000a010201060008180000000000 -2404000800000420000000c14010004079408000024002015000000000102108080020004808000600840000104008000000004a010201060008190000000000 +00000000400004000000000000100040004000000200000000000000001001000000000000000004000000000000000000000000000a01040008000020000000 +05000000441004000000000000100040204000000200000100000000001001080000000000000804000000000080080000000204000a01040008080020002400 +0500000044100400000000480010004120c0200002000003900200000010010800012000000008048000000000c0080000000204000a01040008081020002400 +8500001044100400080000480010004120c024000201000390020000001001088001a000000008048000002000c0080000000204000a01150008085020002400 1336 N1=C(C2=CC=CC=C2)N=C(N)N=C1C1=CC=CC=C1 -00000000000004000000000000000040000000000000000000040000001000000000000000000000004000000002000000000000000000000028000000000000 -06000000002004000000004080000040000008000000000001040000001000400000000000000040004000000012000000000000000000000028000000000000 -060000000420040000a0004080008040000008000000800001040000001000400000000080000040104100000012000000000000000000000028000000000000 -060000000430040000a0004080008060000008000000800001040000001000400000000080000040104100000012000001000000000020000028000002020000 +00000000400004000000000000000000000000000000000000040000001000000000000001000000004000000002000000000000000000000008000000000000 +00000000400004000000004000000000000008000000008001040000001000080020000001080000004000000002000000800000000000000008200020000000 +000000004000040000808040000000000040080000000180012400000010200800200000010c0000004800000002000000800020000000000008200020000000 +000000404000040000a08040000000100040080000000180012400000010200800200000010c0000004800000002000000c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c2000010002100008020000000041000008000000029000 -40040000088400010001011200000044008002200000a020002800120080480241200800002140408c2005010002100008020400004041000009000000029000 -40240000088400010001011200000844008002240080a0200068001200904a0241200800002140408c20052100021000ca0a0400004041000009000000029000 +00000000c00400000080000000000000000002200000200000000000000048004120000000210000802000000002000008000000000001000008000000028000 +20040800c0040004008001020000000000000220000020220000000000804800412000020021420088200000000200000c008000000009000008000000028000 +200c0800c0040004008001160000000002100220000020220010000002805800412000020021420088204000012200c00c02800400000900000800000002c004 +200c1800c0040004008001160000000082100220000020220010000002805800692000024031420088204000412200c00c02800400080900000800800002c084 1339 O=CCC(CC(C)(C)C)C -00400000000000000000000000008000000002000000000000000001000000000000000000000000000080010000000000000000010002000000000000000000 -00400000000000000000000000008000020002000400000000000001000001000000000000000000000080010800000000000000010002000000000000000000 -00400000000000000000000000008000220002008402000000000001000001000000000000000000000080010800000000000000010002000000000000000000 -00400000000000000000000000008000220002008402000000000001000001000000000000000000000080010800000000000000010002000000000000000000 +00400800000000000000000000008000000002000000000000000001000000000000000000000000000080000000000000000000010002000000000000000000 +00400800000000000000000000008000002002000000200000000001000000000000000000000100000080000800000000000000010002000200000000000000 +00400800000000000000000000008000002002000000200000000001000001000000000000080100000080000800000000000000010002000200000000000100 +00400800000000000000000000008000002002000000200000000001000001000000000000080100000080000800000000000000010002000200000000000100 1340 O=C(NN)CC1C2C(=CC=CC=2)NC=1 -00000000000000000000000000000000200000000000000000008000810000000000000000000010204000080002000000000000800000000000000010000010 -00000000000000000001000020000000608000000000008001008000810080000000000000000010204000080002000004000000800000000000008012000010 -00000004000000040001000020000000608200000080008041008000810080000000000000000030205000082002000004000000800000000010008012000810 -0000000400000004000100002000000060820000008000804100c000810080000000000000100030205000082002080004000000800000400010008012000810 +00000000000000000000000000000000200002000000000000000000810000000000000000000011204000008002000000000000800000000000000000000010 +00000000000000000200000000000000208002000000000001002000814000000000000000000011204000008002000004120400800000000020000010000010 +00000004000000000200000008000080208002000000400011002000814000000000000000000013204000108002100004120500800000000020000010000010 +00000004000000000200000008000080208002000000400011002020814000001000000000000013204000108002100004120500800002004020000010000010 1341 BrC1C2OC(=O)NC=2C=C(Br)C=1 -00002000000008000010000000000000020020000000000000000000000000002000000000000000001000000000000000000000020001000002000000000000 -12002200000008000010000000001000020020000000000000000000000000002004040000000000001000000000000000020040020001000002000000000000 -12002200000408000010000000041000020020000000000000000000000008042014040002000000001000000000000200020040020001000012000400000000 -12002200000408000010000004041000020020000000000000000000000008142014040002000000001000000000000200020040020001000012000400000000 +00002000000008000000000000000000020020000000000000000000000000002000000000000000001000000000000000000000020005000002000000000000 +02002000000008000000000000000000020020000000000000000000000100102004000000000000001000000000000100020040020005000002000000000000 +020060000000080000000000000000000200220000000000000000100001001420040000000000000010001000800001000200400200050000020040000a0000 +020060000000080040000000000000000200220000000000000000100001001420040000000000000010001000800001000200400200050000020040000a8000 1342 N1C(CCC)=NC2C1=CC=CC=2 -00400000000000000000000000000008000000000010000000008000005000000000010000000000004000000002000000000000000000000002000000000000 -0040000000000000000000004000000c400000000010000001008000005401000000010000000000004000000002000000000400000000220002000000000004 -0040000000000000000020004000000c400000080010000005208000005401000000010000800100004000000002000000000400000000222012000000000004 -0040000000000000000020004000000c400000080010000005208000005401000000010000800100004000000002000000000c00400000222012100000000004 +00000000000000000000000000000000000002000010000000000000005800000000010000000000004000000202000000000000000000000002000000000000 +00000010080000000200000000000000000002000010010001000000005800000000010400000000004000000202000000000080000000000002000000000000 +00400010280001000200000000000080000002000010010005000000005800008000010400100000404000000202000000000080000000000002000000800000 +00400010280001000200000000000080000002000010010005000000005800008000010400100000404000000202000000000090000000000002000010800000 1343 BrC1=CC=C(C(=O)CN)C=C1 -00040000000008100000000001000000000020000000000000000000000000400000000000000010004000000000000000000000000000000008000000000000 -00040000000008101000002041000200000020000000000000000000000000400000020004000010004000000000800000000000000000040008000000000000 -00040000000008101000003041000200000020000000000000000000000001400000020005002010004000000000800000008000000000040008000000000000 -00040000000008101000003041000200000020000000000000000000000001400000020005002010004000000000800000008000000000040008000002000000 +00040000000008180000000000000000000020000000000000000008000000000000000000000010004000000000000000000000000000000008000000000000 +00040000000008181010002000000000000020000000000000000008000000000000020000000010004002000000000000040000020000000008000000000002 +00040000000008181010002000000000000020200000000000000008000000000000020000000010004002000000100000042002020000000008000000000002 +00040000000008181010002000000000000020200000000000000008000000000000020000000010004002000000100008042002020000000008000000000002 1344 S(C1=CC2C(C(C([NH2+]C)C)C)=CNC=2C=C1)C.OC([O-])=O -00002000000000000000000808000000000002000002000100100000001000000000000000000010000000000020000000000000800025020008000010200400 -0100200000000000000000088800000000000200001a000101101000001000000010002000000010001000000120000000800000800025020008000210200480 -01002020000200000000001c8800400000000200001a008101101000001000000012002000000010001010000120008000800000800025020008000210202480 -01202020000200000000401c8804400010000a00001a208101101000001000000012002000000010001010000120008000800000800025020008000214202480 +00082000000000000000000800000000000002000002000100100000001000000000000000000010000000008020000000000000800025020008000000200400 +00082000000001000000000882000004080003000012000100100000001020000000000000000010000000008020000000800000800125020008000200200480 +0008202000000100020000088200000408000304001200010010000000102000000000104000001000800000802000801080000080012d020008000200200488 +000c202000000100021000088200000408000304101200010010000000102000000800504000001000800000802000c01080000080012d020008000200200488 1345 OC(=O)CCCCCCCCCCC(CC)C -00002000000000000000000000000002000003000010000000000001000040000000000000000010000000010000000000000000000004000000000000000000 -02002000000000000000000000001002000003000010000000000001010040000000000000000010800000010210000000000000000004000000020000000001 -02002010000000000000000000021002001013000010000000800001010040000000000000000010882000010210000000000000000004040000020000000001 -02002010000000000000000000021406401013000050004000800001010040010000000000000010882000410210000000000008000004040000020000000001 +00002000000000000000000000000002000002000010000000000009000040000000000000000010000000000000000000000000000004000000000000000000 +00002000000000000080000000000002000002000010000080000009000040000000000000100010800000000200000000000000000004000001000000000100 +00042000000000000080000000020042000002000010000080800029000040000000000000100210800000000200000000000000000004000001000400000100 +0004200100008000008000000002004200000200401000008080002900004001000000a000100210800000400201000000000000000004000001000400000100 1346 ClC(Cl)(Cl)C1=NC(C(Cl)(Cl)Cl)=NC(SCC)=N1 -00000000000000000000000001000000100000000010000000000000001000000002000000000100000000400000000000000000000000000020000000000000 -00000000002000000000020001000000180000000010000000040000001002000002000000000100000000400000000000000008000020000020000000008000 -00000001002000000004020009000000180200000010400000040000001002000002000000000100400000400000000000000008000020080020000000008000 -00800001002000000044020009000000180200000010400000040000001002000012000000000100600000400000002000000008000020080020000000008000 +000000000000000000000000010000001000000000100000000000000010000000020000000001000000000000000000000000000000000000a0000000000000 +000000000000000000004200010000001800000002100000000000000010020000020000000001000000000000000000000008080000000000a0000000008000 +000000010000021001004200010010001800000002100000000000000010020000020000200001000000000000000000000008080000000000a0000000008000 +0000000100000210010042000100100018000000021000000000000000100200100200002000011000000020000000000000080a0000000040a0000000008000 1347 ClCCSC1=CC=CC=C1 -04000000000000000000000000000000000000000000000000000000000000000400000000000000004000400002000000000000000000020008200000000000 -04000040000000000000004000000000000000000000000001000000000000000400000000100000004000400003000000000000028000020008208000000000 -04000040000000000080004000000000000000000000000001000001002000000400000000300000004000400003000000000400028000020008228000000000 -04000040000000000080004000000000000000400000000001000001002000000400000000300000004000400003000000000400028000020008228000000000 +04000000000000000000000000000000000000000000000000000000000000000400000000000000004000000002000000000000000000020088200000000000 +04000000000000000000004000000000000100000000040001000000000000000400000000100000004000000003000000000000020000020088200000000008 +44000000000008000080004000000000000100000000240001000000002000000400000000100000004200000003000000000000020000020088200000000008 +44000000000008000080004000000000000100000000240001000000002000000400000000100000004200000003000200000000020000020088200000000008 1348 Cl.O(CCN(CC)CC)C(=O)C1C(O)=C(C2=CC=CC=C2)C=CC=1 -00000080000000020000000008001040000000000014000804000004000100004000000000000010004000000002000000000000000000000408000000000000 -0000008000200042000000400c00124000020000001400080500000c000100004004300004000050004000000002000000000000012000000c08000000020000 -0000008000200042008000400c101240000a0000801408080500000c000100404004300004000050004000000002200000002000013000000c88000000920080 -0000008000a0014200c000400c101248000a0800801408080500000c0001004040043008042000d0004000000002200000002000013000000c88000000920080 +00080000400000020000000000001000000000080014000804000004000000000000000000000010004004000002000000000000000000000408000000000000 +011c2000420000020000004000001280000000080014000805000004000000000020000004000010004004000082002000000000000000000408200000000000 +011c6000420100020080004000001280000000080014000805200004000004000020000404000014004084000882002000000000000000000588200020002000 +015c6000420100022080004000009280010000080415000805200004000004000020000404000014004084000882002000000000000000000588200020006000 1349 [Br-].[Br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a0000004000000 +800000000000000202000200000118000000200a00001020010000000000000004104000004100000000000000000000000400000020000100a000000c000000 +800000000000000202000200400118000000200a00001020010000000000000004104000004100000000000000000000000400000020100100a000000c004000 1350 IC1=CN(CC(O)CO)C=C(I)C1=O 00020000000000000000800000020000000080000000000000000000000000000020000000000000001000000000000000000004000004000020080100000000 -00060000000000000000800000020000004080200000000000400000020000000020000001000000001000000000000000000004000004000020080100080000 -000600000000000000008000000220000040802000000040004000000200000000a0000001004000001000000000000000000004000004000020280100080000 -000600000000000000008000000220000040812000000040004020000200000000a0000101004000001000000000040000000004000004000020280100080000 +00060000000000000000800000020000000080200000000080400000020000000020000001000000001000000000000000000004000004000020080100080000 +000600000100000000008000000200000000802000000000804000000200000000a0000001004000001000400000000000000004000004000020080100080000 +000600000100000000008080102200000000802000000000804000000200000000a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c0800000000100010008400000200000000002000202000100000008000040020000000000000000000001100000000000000004100000000000000000000120 +c0800000000100010008400001200000000002000202000100000008000040020000000020000000000001100000000000100004100000000000000000000120 1352 O(C1=C(OC)C=C(C=CC(=O)N)C=C1OC)C -00000000040400000000000002000010000000000000000000000000000000000100000000000410000020000000000000000020400005000000000000000000 -42000000040400080000000002000010000000000408010000000000020000000100080000000410002020000040001000000020400005000000000000000000 -42000000040408080000000802000110000000000408010000000000020000200102080000004410002020000040001000000020400005000000000000000000 -420020000404080800000008020001100000c0000408010000400000020000200102880000004410002020000040001000000020400005000000000000010000 +00000000040400000000000000000000000000000000000000000000000000000100000000000410000020000000000000001020408005000000000000000000 +00000000040400000000000000000000000000000000010000000002020000000100080000000410002020000040001000001024508005000000004000000002 +00000020140400000000000801000000000000000000010000000002020000200100080000000410002020000040011000081024508005000000004000400002 +0000002014040000000000080100000000100000000001000000000202080020090008000000241000202000004001100009102450c005000000004000400002 1353 O(C1C(C(=O)NC2=CC=CC=C2)=CC=CC=1)C(=O)NC -00000200000000000000000000080010008000000000000004000000000000100000000000000010004000000002000000000000000018000108000000000000 -00000200000800000000004000082210008000000000000005100000000001100804000000000010004000000002000100000000000018200108400000000000 -00000200000820000080004000282250008040000000020005500000000201100806000000000010004000000002002500004000000018201108400000000000 -80000200000820000080004000282250008040000000020005500000000201300c86000000000010004000000002002500004000000018201508400000000000 +00008200000000000000000000080000000000000000000004000000000000100000000000000010004000000002000000000000008018000108000000000000 +00008200000000000020006000080200800000000000000005000000000001104008000000000010004000400002200000000000008018600108000000000000 +000082000000244000a1006000080200800040000000000005000000101001104008000000000010004000400002202000000008008018600108000000020401 +000082000000244000a1006180080200800040000004000005000000101001104008000000400010004000400006202000000008008018600108000000020401 1354 OC(=O)CCCCCCC(CC)C -00002000000000000000000000000002000003000010000000000001000040000000000000000010000000010000000000000000000004000000000000000000 -02002000000000000000000000001002000003000010000000000001010040000000000000000010800000010210000000000000000004000000020000000001 -02002010000000000000000000021002001013000010000000000001010040000000000000000010882000010210000000000000000004040000020000000001 -12002010000000000000000000021002401013000050000000000001010040000000000000000010882000010210000000000008000104040000020000000001 +00002000000000000000000000000002000002000010000000000009000040000000000000000010000000000000000000000000000004000000000000000000 +00002000000000000080000000000002000002000010000080000009000040000000000000100010800000000200000000000000000004000001000000000100 +00042000000000000080000000020042000002000010000080000029000040000000000000100210800000000200000000000000000004000001000400000100 +0004200000000000008000000002004200000200001000008000002900004000000000a000100210800000000301000000000000000004000001010400000100 1355 S1C(C)SCC1 -00000000000000000000100000000000000000000400000000000000000000000000002800000000000000000000000000000000000000000000000000000000 -00000001000000000000900000000000000000000400000040000000000000000000002800000000000000000000000000000000000000000000000000000000 -00000001000000000000900000000000000000000400000040000000000000000000003800000000000000000000000000000000000000000000000000000000 -00000001000000000000900000000000000000000400000040000000000000000000003800000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000400000000000000000000000000002800000000000000000000000000000000000000000000000100000000 +00000000400000200000000000000000000000000400000000000000000000000000002800000004000000000000000000000000000000000000000100000000 +00000000400000200000000000000000000002000400000000000000000000000000002800000004000000000000000000000000000000000000000100000000 +00000000400000200000000000000000000002000400000000000000000000000000002800000004000000000000000000000000000000000000000100000000 1356 O=C1NC(=O)CCC1(C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1 -0000000000000000800000000000000000010008000200000002400400000000040000000000000020500100000202000000000000000000000a000000000000 -00200000000000008000004000000000200100c8020204000102400400008080040000000000000020500100080242200000000000000008010a000000000011 -00200026000040008080004000001004200100c8021204018102400400008080040000000000800020501100080242a00100100800000008010a000000000011 -00200026000040008480004000001004200100c8029204018102404400008080040002000000800020501300880242a00100100900000008010a000000000011 +0000000000000000000000000000040000010008000010000002400400001000000000000000000020500100000200000000000000000000000a000000000000 +0000040080000000000000400000040020010288000010000102400400209880000000000000000020504120080200000000000000080000010a040000020001 +0a000402800000c0008000600000042024810288000090010102400400209a80000000000000000120504120080200000100000000080000010a050000020001 +0a000402800000c0008000600000042024810288000090014102400400209a80000000000040000120504920080200000100000010080200010a050008020001 1357 O(C1C(OC)=CC=CC=1C#N)C -00000000000400000000000002000010000000020000000000000000000040000100000000000000004001000002000000000000000000000008000000000000 -40000000000c00008000000042000010000000020008000000000000000040000100000004000000004001008002000000000080000008000008000000000000 -40000100000c0000800000004200001c000000020008000000000000000040000100000004000000004001408002000000000080200008000008000040000000 -40000100000c0000800000004200001c000000020008000000000000000040000100000004000000004001408002000000000080240008000008000040000000 +00000000000400000000000000000000000000020000000000000000000040000100000000000000004001000002000000001000008000000008000000000000 +00000000000400000000000000000000000000020000000000000000000040000100000004000001004001408003000400001000008008000008004000000002 +00000000000500000010000000000000010000020000000000400000000040000100000004000801004001408003000400001800008008000008004000000002 +00000000000500000010000000000000010000020000000000400000000040000100002004000801004001408003000400001800008008000008004000000002 1358 P(O)(O)(O)=O.O(C1C=C2C(C=C(N=C2CC2=CC(OC)=C(OCC)C=C2)C)=CC=1OC)C -00000800000402000000000000000140000000000210000000004000011002000120000400000400000000000000000408000000000001000008000000000000 -000a08000404020008200000000081400c0100000210000000014040031402000120000400000400000000000000001408000000800001000008000000280000 -020a08010404020008208000000081500c4100000210000000014040031402000960000400000c00004000000002401408000021800001000009010000288000 -020a08010405020048208000004481500c4180000210000000034040031402000964000402000c80004000800002411408000021800001040009010000288000 +00000800400402000000000000000100000000000210000000004000011080000120000000000400000000000400000408000000000001000008000000000000 +000008004404020008200000000081400000000002100000000040000111800001200000000004004000000c040000140800080020000100000c000201000000 +000048005414021008204000000081400040000002100040000040000911800029200000000004004080004c040040140804080020100100000c000201000100 +000048005414021008205000000081404040000002100040002040100911800029282000000005004882004c040040140904088420100100000c000201000108 1359 S1C(C)(C)SCC1CO -00000000000000004000000000000000800000100008000000000000000000000000000000000000000000000000002000000000000400200020000000000000 -00000000000000004000002000000000800000100008000000000000040000000000000000000000000000000000012000000000000401200220000400000000 -00000000000000004400002000000000800000100008000000000000040000000000000000000000000000000200012000000000000401200220000400000000 -00000000000000004400002000000000800000100008000000000000040000000000000000000000000000000200012000000000000401200220000400000000 +00000000000000004000000000010000800000100008000000000000000000000000000000000000000000000000000000000000000400200020000000000000 +00002000000004004000002400010000800000100008000000000000000000000000000000000000000000000000000000000000000400200220000000000004 +00002000000004004000002400010000800000100008200000000000000000000000000000000000000000000000000000000000000400200220000100000004 +00002000000004004000002400010000800000100008200000000000000000000000000000000000000000000000000000000000000400200220000100000004 1360 Cl.OC(C(NC(C)(C)C)C)C1=C(OC)C=CC(OC)=C1 -00080000000400000000000000008000000002000004000000000408000000000100000000000400002000000000402000000000000005000008000000000000 -0008001004040000000000000800804000000200000400000180040800000002010000000000040000204000000040300000040000080d000008000000000000 -0008001004040000000000000c0080400000024000040000018004080000000201008880000004000020c0100000403000000c0000080d000008000000000000 -0008001004040000000000000c0080c00000034000040000018004090000040201008880000004000020c0100000403000080c00000c0d000008000000000000 +00080000000400000000000000008000000002000004000000000408000200000100000000000400002000000000002000000000000005000008000000000000 +0008001000040000000000040000804000000200000410000100040800020000010000000100040000204000000000300000840000000d000008400000000000 +1008001000040000000000040400804000000200000410080110060800020000010008000100040002204001000000300000840000000d000008400000000100 +1008001000040000000000040400804100000200000410080110160801020000010008000100040002204001000010300024840000000d000008400000000100 1361 O(C1C2(C)C(C3C(CC2)C2(C)C(=CC(=O)CC2)CC3)CC1)C(=O)CC1=CC=CC=C1 -00000000000000000000000000008020a20008000002000000004004000000000000000000000010005000004002020000000080000001300008000200000000 -00000000810000050109004000108020aa0008020002008001004004000008001088000000000010005000004402020000000080005001300908000200000002 -08000080810000050189304094188020aa00080200020080010060040000088010884000010000101050020064020200090000a0207011300908040240000002 -08080280810000852189304094188020aa20080200820080010060040060088010884000010010141050020064020200090000f0207011b40908040240000002 +00000000000000000000000000008020a20000000000000000004004000010001000000000000010005000004002000000000080000101200008000000000000 +0080000000000000400824400000a020a20000120000020001004004000018001000008000000090015000004402000000100080006101200108000000000000 +0280001000000100528824406000a020a22228120000020201084004000018201020008000000094015200004422004009100080006101200108000000000000 +06a0001000000100528824406000a420a2222852000002020108400400011820102400808200109401520000442220404b100080006101204108000000000100 1362 O=C(NCC(O)=O)C1=CC=CC=C1.N12CN3CN(CN(C3)C1)C2 -00002000000000000080000001000000008000004000000200000000000000000000000000000010004000000002000000000000000004000008000000000000 -00802000000000000080004005000000008000084000000201000000000000000000100000000210004000010202000000000000000004000008020000000000 -00882000000080000080004005000000008000084000000201000000028000000000100100002230004000010202000400000000000004000008020000000000 -00882008000084000080004005000000008000084000000201000000028000000000100100002230004000010202000400000000000004000008020800000000 +0000a000000000080000000000100000000000004000000200000000000000000000000000000010004000000002000000000000000004000008000000000000 +0000a000000000080000004000100008000000004000000211000000008000000000100000000210004000000002000040001000000004000009000000040000 +0000a010000400080080004000100008000000004080000211000000008000000000100000002210004080400102000440001000000004000009000000040000 +0000a010000400080081004000100008000000004080000211800000008000000000100002002210004080400102000440001000000004000009000000040000 1363 Br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a00000000800000000000000000008046000000200000400000000100080000 +00000000000048008000080000000100400010000000000000000000100000000800000000000000000000000400000042000001200000400000000100000000 +00000000000048008000080000020100400010000000000000020000100000000800000000000000000000104400000042000001200000400000000100000000 1364 S(CN(CCN(CSCC)CSCC)CSCC)CC -00000000000000000000000000000000100000000010000800000000000110000000000000000000000000000000000000000000000000000000000200000000 -00000000000000000800000000000000100000020010000800000000000110000000000008000000200000000000000000000000000000000004000200000000 -00000080000000000800004000000000100000020010000800000000000110000200000008000000200000000000000004000000000000000004000200000000 -00000080000800000800004000000000100000020010000801000080000110000200000008000000200000000000000004000000000000000004000200000000 +00400000000000000000000000000000100000080010000800000000000000000000000000000000000000000000000000000000000000000000000200000000 +00400000800000000000000000000000100000080010000800000000000000000000000000008000200000000000000000000000000000000000000608000000 +00400000800000000000000000000000100040080010000800000000000000000000000000008010200000000000010020000000000000000000000608000000 +00400000810000000000000000000000100040080010000800000000000000000000000000008010200000000000110020000000000000000000000608000080 1365 S1C(CCC)(C2=CC=CC=C2)SCC1 -00000000000000000000000000000000000000000010000000000200000000000000010800000400004001000002000000000000000000200008000000000000 -00000000000000000000004000000000000000000010080001008300000080800000010900000400004001000002000002000000000002200008000000000000 -80000100000000000080004000000000000000000010080101008300000080810000010902000400004001000002000002000000010082200008000000000000 -80000100800000000080004000000000000000000010080101008300000080810000010902000400004001000002000002000000010082200008000000000000 +00000000000000000000000000000000008000000010000000000200000000000000010800000000004001000002000000000000000000200008000000000000 +00801000000000000000004000000200008000040010000001000300000080800000010800000000004001000002000002000000000000200008000000000000 +80801000000000000080004000000200008010240010000101008300000080800000018800000000004001000002000002000000000000200008040000000000 +80801000000000000080004000000200008010240010000101008300000080800000018800000000004001000002000002000000000000200008040000000004 1366 N1=C2CCCCCC2=C(N)C2C1=C(C=CC=2)C -00000000100004000000000000000000000000000202000000000000011000002080000000100000004000000002000000000080000000000008000000001000 -000840001000040001000000000000100080020002020400000001000110000020c0080004100000004800000002004000000080000000000008000000001000 -000a40181000140001000420010000100080020002020404404001000110000030c0080004100000004808000022004000000080080000000008000000001000 -000a40181000140001000420010020140080220002020404404001000910000070c0080004100000004808000022004010000280084400000008000000001040 +00000000100004000000000000000000000000000200000000000000011010000080200000000010804000000002000000000080000000000008000000000000 +2010000010000c0000000000040000100080000002100000000000000110100000c0204004000010824000000002000000000082000000000008000000000000 +2010000010000c00000000000c0000100080010002100000020000800110100000c020400c004010824008000202000200100082100000000008000001000000 +3010000010804c00000000000c00001200a0010002102002020000800110100000c420611c004010824008000202000200100082100400000008000001000000 1367 N1(C2=C3C(CCCCC3)=NC3C2=CC=CC=3)CCCCC1 -00400000000000000800000000000000000000000002000000000000011000002480000000100200004000000002000000000000000000000000000000000000 -00484000000000000900000000000410018000000003000001000000011000002480010000120200004804000002000001000000000200200000000000000000 -00484004008000001d00012100000c10018004080003000403c00000011000003480010000121200005804800002000001000000000200200000000000000000 -00484004808000001d00012100044c10018004080003040403c00000011080203480010000121200005804800002040011000000004e08200000000000000000 +00000000000000000000000000000000000000800000100000000000011010000080200000000210004000000202000000000000000000000000000000000000 +0210028002000800000c000004000010008000800000100001000800011010000080214000000210004000000202800000000000000000000000000000000000 +021002c402000804100c000004000010008000800000100003000800471010000080214000500210004000000606800000000000010000000000000001100000 +121002d402000804100c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b182400050100000002000004000050004000000002000010020000000004000008000000040000 -2200001400200802000002080100004000900214101104000b582400050100000002000024000050004000000106000010020000000004000008000420040000 -2200001400284802000002080100804000900214101104000b582400050100200002000024000050004000000106000010020000020004000008000420040000 +00000000400000020000020000000000000002080010000002002000010000000000000000000010004000020002000000020000000004000008000000040000 +00000000400000030000020800020000008202080011000003002000010000000020000004000010404000020002008000020001800004000048200000040000 +00000004408000034800020800220000008202080011000003002000010000000020000004800014404100020002008000060401800404000049200000840000 +00000004608000034800020800220000008202080011000003042000010000000020000004800014404104060082008000064401800404000049200000840000 1372 [Br-].O(C1CC2[N+](CCCCCCCC)(C)C(CC2)C1)C(=O)C(CO)C1=CC=CC=C1 -00000000000800000000000000001000100000000010000000400000000040000000010000000210004080000002020000000184000100000038000000000000 -80000000010800000000004000401080100800000018080021400000000060080000016000000290804080000202020000004184000100000038000000800000 -8000080001080000008000400048108010080000801a084021c00000170460080000016000020290804080000202020080004184000140008038300000800000 -8000080041080000008000400048108010080006801a084021c00100170470880000017000020292804084000202020080004184002140008038304401800000 +00000000008800000020000000001000100000000010000000400000000050000800010000000010004080000002000000000084000100000028000000000000 +08000800018800400020004000401000100004000010040001400000000070402800016000000010c04080000202000000000084000100000028001000000000 +080008000188004000a0004000601050101004008010040401c02000000070402840016000020010c04180000202000002018084000180000028001001000000 +080008200188004000a000400060385010100400c010840401c02000080070402848016000020010c04180000226000002018084000180000028001001000000 1373 OCC(N)CC 00000000040000000000000000000002000000010010000000000000000000000000000000000000000000000000000000000004000000000020000000000000 -00000000040000000000000000000002000000010010000080000000000000000000000001000040000000000000000000000004000000000020000000000000 -00000000040000000000000000000002000000010010000080000000000000000000000001000040000000000000000000000004000000000020000000000000 -00000000040000000000000000000002000000010010000080000000000000000000000001000040000000000000000000000004000000000020000000000000 +00000000040000000000000000000002000000010010000000000000000000000100000001000040000000000000000000000004000000000020000000000000 +00000000040000000000000000000002000000010010000000000000000000000100000001000040000000000000000000000004000000000020000000000000 +00000000040000000000000000000002000000010010000000000000000000000100000001000040000000000000000000000004000000000020000000000000 1374 ClC1C=C(/N=N/C(C(=O)C)C(OCC)=O)C=CC=1 -00000000000002000000000000000000000082000010000000000000000000804000000000000210004000000002200000002000010001000008000000008000 -0000000000000200000200000000000000108200001000000000000000000080400000004c000210104000000002210000202000010041008008000000008080 -2002000000000200000200000200000000108200001008000000000020000080400010204c00021010400000000221000020200001004110c008000000008880 -2002004000010280000200000200000000108200001008000000000020000080400010204e00021010400000000221000020200001004110c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l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s]([O-])([O-])(=O)C.[As]([O-])([O-])(=O)C.[Ca+2] 00200008000000000000000000000000000000000000000004000000000000000000000000000000000000000000010000000000000400000000000000000000 @@ -8256,130 +8256,130 @@ Cl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a000000000000000000000000008000000001000008000000000000000000000000200000000000000 +0000020000000000000000000000000000000000000200a000000000000000000000000008000000001000008000000000000000000000000200000000000000 1378 O(C(=O)CON)C -00400000000400000000000000008000000000000000000000000000000001000000000000000010400000000000000000000000000000080000000000000000 -00401000000400000000000000008000000000000000000000001000000401000000000000000010400000000000000000000000000000080000000000000080 -00401000000400000000000000008000000000000000000000001000000401000000000000000010400000000000000000000000000400080000000000000080 -00401000000400000000000000008000000000000000000000001000000401000000000000000010400000000000000000000000000400080000000000000080 +00000000000400000000000000008000000000000000000000000000000001000000000000000010400000000000000000000000000000080000000000000010 +00000000000400020000010000008000000000000800000000000000000001000000000000000010400000000000080000000000000000080000000000000010 +00000000000400020000010000008000000000000800000000000000000001000000000000000110400000000000080000000000000000080000000000000010 +00000000000400020000010000008000000000000800000000000000000001000000000000000110400000000000080000000000000000080000000000000010 1379 O1C2C(C(C3C(C2)(C)[C@H](O)C(O)CC3)=C)C(=C)C1=O -00000008001000000000000000000000800000000000000000000000080460800000000000000000001000000000020000000000000100020424000000000100 -00000408001000000000000000800010880000000004800400000000080460800000002000000000001000080000020000008200000100020424000000000102 -00400c0a001080000080000080800010a80000400014800400000000080460800000002000000000001000080000020000008a00000140020424000000000102 -00400c0e001080240080000080800010a80000400014800500000000080464800080022000000000001000080000020000008a00000940020524000000000102 +00000008001000000000000000000000800000000000000000000000080450000000000000000000001040004000400000000000000100020c20000000000000 +00080208001000000000008000040100800000000000000000000000084c50000000000000000000901040004000412000000000000100020c20020000000000 +0008022800100000000400800004010080000100000800000004082008cc50000000000000000000901040004000412000000000000100060c20020084008000 +0008022800100000000400800004010080200100000801000004082088ec5000010000000800040090104400c000412000000000000100060c20020084008000 1380 O1[C@@H]2[C@]34CCN(C)[C@@H](CC5=C3C1=C(OC)C=C5)[C@@H]4CCC2=O -00000000000400000010040002000000000000000002010000000004000000000500000000000400041240000002820000000000000000000028000000000080 -0800000000044000115004000284204004000000000201000000000400000000050000004800040404124000000a821000000000000020020028000000100080 -0800000000044010115104000284214804000000080241004000008400000000070000004914040404124000000a821008000000000028020028000001100080 -0a00000000064010115104020284214804800000080241004000088400008000871000004914840404124000000a821008000000000028220028000001100088 +00000000000400000000040002000000000000000000110008000004000010000100000000000404001040004000000000000000800004000028002000000000 +00000000000400005000040002040042000008000100110008000004000012000300088080000404001040004000801000080100800004000028002040400000 +000000000004000050000c00020c004200000810010011000800000402003a000b10088180000444001050044000801000081100800044000028002050400000 +010004000004080050010c00020c004200000810010011040800000402003a000b100a8180000444201050046000801000081100800044000028802150400000 1381 Cl.N(CC(C1=CC=CC=C1)C)C -00000000000000000010000000080000010002000004000000000000000000000000800000000000004000000002000000000100000000000008000000000000 -0000000000000000001000400008000001000200000c000001000000000000000000800040000080004000000002000001000100000000000008000080000000 -0000040000000000089000400008000001000200080c000001000000000000020000800040000080004000000002000001000100000000000008000080000000 -0000040000000000089000400008000001000200080c000001000000000000020000800040000080004000008002000001000100000000000008000080000000 +00000000000000000010020000180000000002000004000000000000000000000800000000000000004000000002000000000000000000000008000000000000 +00000000010000008090024000180000000002000004040001002000000000000800000000000000004000000002000000000000000000000028000000000000 +00000000010000008090024000180000000002000004040001002000000000000800000000000000104000000002000024000000000000000028000001000008 +00000000010000008090024000180000000002000004040001002000000000000800000000000800104000000002000024000000000000000028000001000008 1382 O1CCOCOC1 00000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000000040000000004000000000000000000000 00000000000000000000000040000000002400000000000000000000000000000000000000000000000000200000000040000000004000000000000000800000 -00200000000000000000000040000000002400000001000000000400000000000000000000000000000200200000000040000000004000000000000000800000 -00240000000000000000000040000000002400000001000000000400000000000000000000000000000200200000000040000000004000000000000000800000 +00200000000000000000000040000000002400000000000010000000000000000000000000000000000200200080000040000000004000000000000000800000 +00200000000000000000000040000000002400000000000010000000000000000000000000000000800200200080000040000000004000000000000000800000 1383 S(C1=[N+](CCN(CC)CC)C2C(=CC=CC=2)N1)C1=CC=C(C(C)(C)C)C=C1 -0000000000000002000000000400800000000002001000080000800000010040000000000800000000401000200200000001000000000002000a000000000000 -2000000000000002040000000400800140000002001000080100800000110040000400000800801002401040200240000081000000205002000a001400000000 -20000004020000020400000005008001400200020010000a01008000001540400004000009008010024010602006c00080a1000000205802001a001400000000 -2000400402000002040002000500a001400200020010000a01008000001540400004000009008010024010682806c00080a1000000205802001a001410082400 +0000000000000002000000000400800000000208001000080000000000010040000000000000000000401000200200000001000000000002000a000000000000 +2000008000000202020000000400808400000208041000080100000000010040080000200000801000401000200240200085000000001002000a001000000000 +2000048000000202020100000400808400000208041000080110000000050060080000200100c012014010002042402044a5000040001002000a001000000000 +2000448000000202020900000400808400200208041000080110000000050060080002200108c01201401000a042402044a50000c0001002000e001040020000 1384 ClCC1SC(C)(C)SC1 -04000000000000004000000000000000800000100008000000000000000000000000000000000000000000000000002000000000000000200000008000000000 -04000000002000004000002000000000800000100008000000000000040000000004000000000000000000000000002000000000000001200000008400000000 -04000000002000004000003000000000800000100008000000000000040000000004000000000000000000000200002000000000000001200000008400000000 -04000000002000004000003000000000800000100008000000000000040000000004000000000000000000000200002000000000000001200000008400000000 +04000000000000004000000000010000800000100008000000000000000000000000000000000000000000000000000000000000000000200000008000000000 +04002000002004004000002000010000800000100008000020000000000000000000000000000000000000000000000000000000000000200000008000000004 +04002000002004004000002010010000800000100008200020000000000000000000000000000000000000000000000000000000000000200000008000000004 +04002000002004004000002010010000800000100008200020000000000000000000000000000000000000000000000000000000000000200000008000000004 1385 N(=N/C(C#N)C#N)\C1=CC=CC=C1 00000000000000000000000000000000000080000000000000000000000000000000000000000001004001000002600000000000000000000008000000000000 00000000000000004002004000000000000080000000000001000000001000002000000100000001004001000002610000000000000000000008000000002000 00000004000000005082004000000000000080000100800001000000001000002400000100000201004001000002610000000000000000000008000000002000 -00000004000000005082004000000000002080000100800001000000001000002400000100000201004001000002610000000000000000000008000002102000 +00000004000000005082004000000000000080000100800001000000001000002400000100000201004001000002610000000000000000000008000002102010 1386 [O-][N+](=O)C1=C(C)C=C(/N=N/C(C#N)C#N)C=C1 -00000000100000000000000000000000000080000200000000020008000000000000000000000003000001000002600000000000000001020008000000000000 -00000000100000004002000000000000000082000200000000020008000000002000000000000003004801000002600000000000000001020009080000002000 -00000001100000005002000000000000000082000201800000021008000000042000000000000013004801000002600000000000000001020009080000002000 -02000001100000005002000000000000000082080201800004021008000000042000000000000013004801000002600000000000000001020009080000012100 +00000000100000000000000000000000000080000200000000020008000000000000000000000003000001000002600000000000000001000008000000000000 +00000000100000804202000000000000000080000200000000020008000000002000000080000003004001000002600000000000000101000009080000002000 +00000000100000805202000000000080000080000210800000021008000000002000000080040003004001000022600000000000000101000009080000002000 +000000001000008052020000000000800000800a0210800000021008000000002000020080040003004001000022600000000000000101000009080000012000 1387 [Cl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c04004100004000210004000010002080081000000003000005908000002400480 -0a200040000002020280004000181208200400000014100811004000400100c04004100004000210004000010002080081000000003000005908000012500480 +00000000008002220000000000001000000000080010000800004008000800000000000000000010004004000002000000000000000000000008000000000000 +00100000028202220000004000001080200000080010000801004028000a000000000040000000100c4805000002000000000000000000000108000000000000 +0010400002820226008000400000108020000028001080080100c028000a000088000045000000100e4805000802000001000000000000000108400000000000 +0090400002820226008000400000108020000028001084080100c028001a000088000045000000100e4805200802000001040000000000440108400000000000 1389 OC(=O)C=C(CC1=CC=CC=C1)C 00000000000000000000000000000000200002000000000000004000200000000000000000000010004000100002000000008000000004000008000000000000 -00000000000000000000004010000000200002000000000001004000200020000200000000000010004000100002000000008000000004000908000000000000 -02000000000000000080004210000000200002000000000001004000200020100200000000000010004000100002000001009000000014000908000000000000 -02000000000000000084004210000000200002000000000001004000200020100200000000000010004000100002000001009000000214000908200000000000 +00000000000000000000004010000000200002000000000001004004200020000000000000000010004000100002000000008000000004400108001000000000 +00000000000000000080005010000400200002000000000021084004200020000000000000000010004000100002000001008000000004400108001000000008 +00000000000000000080005010000400200002004000000021084005200020000000000010000010004000100002000001008000000004400108001000000008 1390 O(C(=O)CCCCCCCCCCCCCCCCCCCC)C -00000000000400000000000000008000000001000010000000000000000041000000010000000010000000000000000000000000000000000000000000000000 -00001000000400000000000001008000000001000010000000000000010061000000010000000010800000000200000000000000000008000000000000000000 -00001000000400000000000001028001000001000010000100800000010461000000010000020110800000000200000000000000000008000000000000000000 -00001000000400000100000001028001000001000010000100800000010461810000010000020110800008400200000200000000000108000000000000000000 +00000000000400000000000000008000000000000010000000000008000041000000010000000010000000000000000000000000000000000000000000000000 +00000000000400000000040000008000000000000810000000000008000061000000010000100010800000000200000000000000000000000800000000000000 +00000000000400000000040000228000000000000810000000a00008000061000000010000120051800000000200000000000000000000000800000000000000 +00000000000400000000040000228000000000000810000000e00008000061110000010008120051800000402300000000000000000000000800000000000000 1391 [Cl-].[NH2+]1CCCCC1 00000000000000000000000000100000040000000000000000000000000000000090000000000000000000000000000000000000000000000000000000000000 -00000000000000000000000000100012040000000000000000000000000000008090000000000000000100000000000000000000000000000000000000000000 -00000000000000000000000000100012040000000000000000000000000000008090000000000000000100000000000000000000000000000000400000000000 -00000000000000000000000000100012040000000000000000000000000000008090000000000000000100000000000000000000000000000000400000000000 +00000000000000000000000000100012040000000000000000000000000000008090000000000000000000000800000000000000000000000000000000000000 +00000000000000000000000000100012040000000000000000000000000000008090000000000000000000000800000000000000000000000000000000000100 +00000000000000000000000000100012040000000000000000000000000000008090000000000000000000000800000000000000000000000000000000000100 1392 [I-].[N+](CCCC=C)(C)(C)C 00000000000044000000000000801000000000000000004000000000000040000000000000000000000000000000000000000000000000000000000000001000 -00000000000045004000000000801000000000000020024000000000000040000000000000000000000008000000000000000000000000000000000000001000 -00100000000045004000000000801000000000000220024000000000000040000000000000000000000008000000000000000000000000000004000000001000 -00100000000045004000000000801000000000000220024000000000000040000000000000000000000008000000000000000000000000000004000000001000 +00000000000045004000000000801000000000000020004000000000000040000000000000100000000008000000000000000000000000000000000000001000 +00000000000045004000000000801000000000000020004000000000001040000000000000100000000008000000080000000000000000000004000000001000 +00000000000045004000000000801000000000000020004000000000001040000000000000100000000008000000080000000000000000000004000000001000 1393 O=C1N(C2=CC=CC=C2)N(C2=CC=CC=C2)C(=O)C1C(=O)N -00000000244000000000000000000000000000000000000000000000000200000000000000000010005000000002000000000000000100000008000000000400 -00040000244000000000004000000000002000010000000001000000000200000000000020000018005000000402000000000020000100000008000000000400 -800400002440000000a0004000040000002000010000000001000000000200000000000020000018005000080402000000000020000100004008000000000400 -800400002440000000a000400004000000200001000000000100000000020800000000002000001800d000080402000000000020000100004008002000000400 +00000000244000000000000000000080000000000000000000000000000000000000000000000010005000000002000000000000000100000008000000000400 +00040000244000000000004000000080000000400000000001000002000000000000000000000018005000000002000220000000000100000008000000000400 +0004000024400000008000420000008000000040000000000100000200000000000000000000001a005000001042000220000000000102000008002000000400 +0004008024400000008000420000008000000040000000000102040200000000000000000000001a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lC1C=C(C(=O)NC2C(OCC(O)=O)=CC=CC=2)C=CC=1Cl -00402000000000000000000001000010008000000000000000000000000802000000000000000010004000000002000400000000000005000108000000008000 -004060000008000000000000010000100080000400081000210000a0000802000080000000000010024000000002000400040000000005040148000000008000 -034060100108000000001000010000500080020440081000210000a0020a020000c0000001000010024000000002000400040000004005040148000002008000 -034060100108000000001000014000500080020440081000210000a0060a020000c0000001000010024000000042000400040100004005040148000002008200 +0000a000000000080000000000001000000000000000000000000000000000000000000000000010004000000402000400000000008005000108000000008010 +0000a000080000080000000000001000000200000000000003000000080400000000000400000030004006400406000400000000008005000948000000028010 +0000a000080000080000000000801000002640031000010003900040080410000000000400000030004006404406020400000000008045000948000000028010 +0000a000080000080000002000809400002640031000010003900040080410000000000400000030004006404406020400008000008045084948000000128010 1397 S(O)(=O)(=O)C1=CC(C(O)=O)=C(O)C(N)=C1 -00000000200004002000000000008000000000010000000000000004002000000000000000800010000000000000000000000000000005040400000000000000 -00000000200804082000002000008000000000010000080000000004002000000000000000800010020000008004000000000000000005040400000000000000 -00000000600804082000002002008000000000010000080000000004202000000000000000800010020000008004000800000000000005040400000000900000 -0000000060080408200000200a008000000000010000080000004004202000000000000000800010020000008004000800000000000005040400000000900000 +00000000210004000000000000008000000000010000000000000004002000000000000000800010000000000000000000000000000005040400000000000000 +00000000210004240000002000008000000000010000000000000004002000000000000800800010000000000004000000000000000005040402040000000000 +00000000210004240000002000008800000000010000002000000004002000002000000800800010000000000004000000000000000005040402042010800000 +00000000210004240000002000008800000000050000002000000004002000002000000800800010000000000004400000000000000005040402042010800000 1398 I.I.OC(=O)CN 00042000000000100000000000000000000000000010000000000000000000000000000000000010000000000000000000000000000004000000000000000000 @@ -8388,64 +8388,64 @@ I.I.OC(=O)CN 00042000000000100000000000000000000000000010000000000000000000000000000000000010000000000000000000000000000004000000000200000000 1399 ClC1C(CNCCN)=CC=CC=1 -00000000000002140000000000000000000000000000200000400100000000000000000000000000004000080002000000000000000000000000000000008000 -00000000000002140000800104000020000000800000200001400100000010000004000000000000004000080402000000000000000000000000000000008000 -00000000000002340000880104000920000000800000200001400100000010001004000000000000004000080402000000000000040220000000000000008000 -00008000000002340000880104000920000000800000200001400100000010001004000000000000004000080402000000000000040220000002010000008000 +00000000000002100000000000000010000000000000200000400100000000000000000000000001004000000002000000000000000000000000000000008000 +00000000000002100000000100000030000000800000200003400100800000000000008000044001004000000002000000000000000000000000000000008000 +00000008000002340000000100000030040000900000200003400100800000000000008000044101004000000002000000000000000000000080000000008008 +00000008000002340000000100000030040000900000280103400100800000000000008000044101004000008002000000000000000000000080000000008008 1400 ClC1=CC=C(C(=O)N2C3=C(C=C(OC)C=C3)C=C2C)C=C1 -00000000000400000000000001000000000000000200000000808000008000000100000000000010006000000000000000002000100201000008000000008000 -4000001000040000000000000100020000000000020000010080804000800002410100000000001000610a400000080000002000500209440008000000008000 -4400001000040000600020000100022000000010020000010080804000840002410100000000021000610a400000180000006000500209440088400080008000 -4400001000040000600020000100022002000010020004010080804080840002450100000000031000638a400000180000006000508209440098600080008000 +00000000000400080000000010000000000000000200000000008000008000000100000000000010006000000000000000002000100201000008000000008000 +400000100004002c001000001000000000000020020000010000804000800000010000000000001000600a40000000000400e000500209000008000000008000 +400000100004002c101800001002000002000020020008090000884004800008010000000000001000600a41000000000410e000501209000008000000008000 +400040100004002c10d800001002000002000020020008090080884004800008010000000000001084600a41000000008410e200501209000008000040008000 1401 N1C2C(=CC=CC=2)C(C)(C)C2C1=CC=CC=2 -00000100000000000000000000000000800000000000000000048000000000000000000000000000004000000002000000000000000000000002000000000000 -00000100000000000080000000000002c00001000000000001048000000000000000000000000000004000000002000000000000000040000002000000000000 -00000100000000100080800000040002c00001010000000001048000000801000000000000000000004000000002000010000000000040000012000000000000 -00000100000000100080800000040002c00001010000000001048000000821000000000000000000004000000042000010020000000040000012000000000000 +00000100000000000000000000000000800002000000000000040000000000000000000000000000004000000002000000000000000000000002000000000000 +00000100000000000200000000000002800003004000002001040000000000000000000001000000004000000002000000000000000000000002000000000000 +00000100008000000200800000000082800003004000002001042000000000000000000001000000005000000002000020000000040000000002000100000000 +000401000080000002008000000000828000030040000020010420000000000000000000010000000050000000060000200000000c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c0008000200000100010000008400400000078000900000008180600000040080400001200000004020001000000604000000100 1403 O(CCCC)C(=O)C1=CC(CN(C)C)=C(O)C=C1 -00000080000000000000020001001800000000000010001000000040000040004000010000000010200000000000000000000000000001000408000000000000 -0000008000000000000002000100180004000400001000100000004802006000400001000000001020000000000000000c000001000001140448080040000000 -0000008200440000000002000100180004000400001000100000004802006000402001202000001020000000001000000c000001000401140448080064000000 -0000008600440000000002000904180204000400001000100000004802006000402005202000001020000000001000000c000001000401140448080064100100 +00000000000000080000020000001800000000000010001000000040000040000000010000000010200004000000000000000000000001000408000000000000 +01000002000000080000020000001800040004000010001000000040020060000000010000000010200006000000000004000000084001000408000060001000 +01000002000000080000020004001800041004000010401000000040020064000000010000000018200406400000000004000040084001000408200060001000 +010000420000000800000200048018001410040000184010000000401200e4000000010000000018200406400000000004000040084001200408200060001000 1404 O(CCCCCCCCCCCC)C(=O)C(O)C -00000000000000000000000000001000000002000011000000000000000040004000010000000210000000000000000000000000000004000000000000000000 -00000000000000000000000000001000000002000011000020000000000060004002010000001210800000000200000000000000000004000040000000400000 -00000000000000000040000001001000000002000011000020800000000460004002011000021210800000000200000000000000000004000060000000400000 -00000000000000000040000001001000400002000011000020800420000460804002015000021210800000400200000200000000000004000060000000400000 +00000000008000000000000000001000000002000011000000000000000040000000010000000010000004000000000000000000000004000000000000000000 +00000002008000000000000000001000000002000011000020000020000060000000010000000010800004000200000002000000000004000000000000000000 +00000002008000100040000000203002000002000011000020800820000060000000010000020010800004000200000002000000000004000000000000000000 +0000000200a000100040000000203002000002000011000020c00820000060100000010000020010800004400200000002000000000004040000000100000000 1405 [N+]12(CCCCC1)CCCCC2 00000040000000000000000000000000000000000000000000008000000000000080000000000000000000000000000000000000000000000000000000000000 00000040000000001000000000000810000000000000000000008000000000000080000000000000000000000000000000000000000000800000000000000000 -000000c0000000001000000000000810000000000000000000088000000000000080000000000000000800000000000000000080000000800000000000000000 -000000c0000000001000000000000810000000000000000000088000000000000080000000000000000800000000000000000080000000800000000000000000 +000000c0000000001000000000000810000000000000000000088000000000000080000000000000000800000000000000000400000000800000000000000000 +000000c0000000001000000000000810000000000000000000088000000000000080000000000000000800000000000000000400000000800000000000000000 1406 O=C(NC1=CC2C3C(CC=2C=C1)=CC=CC=3)C -00000200000001000000000008000000004002000000000000000004010000000000000000000010404000000002000000000000000001000108000000000000 -0000028000000100080000000804000000c002000000004001000004010024000800002000400010404000000003000000000000000001000108200000000000 -0000028400000101090042000804000000c003000080004001000104012024020800102000400010404000000003000000000008000001000188208000000000 -0000028400000101090042000824000000c003000080004001000105012024020c0010220040001042400000000300000000000800102100018c208000800000 +00080200000001000000000000000000004002000000000000000004010000000000000000000010004040000002000000000000000001000108000000000000 +0008028000000100000010000004010000c002000000000001000404010000002000004000000210004040000003000000000000000001020108200000000000 +0228028400010100000050000004010004c002000000200081004404010400002080004010000210004040000003000000000000000001020148200008000000 +0228028420010100000050000004010004c002000000200081004404010400002080024032000210004060000003000000402000840001020148200008000000 1407 ClC1=CC=C(C2(SCCS2)C)C=C1 -00000000000000000000000000000800800000000000000000000000000000000000000800000000004001000000000000002000000000200008000000008000 -0000000000000000000000000000080080000000000000010000000000000000000000080000000000400144020000000200a00040000020000800000020a000 -0000001000000000200000000000080080000000000000010000000000000000001000080020000000400144020000010200a00050000020000800000020a000 -0000005000000000200000000000080080000000000000010000000000000000011800080020000000400144020000010200a00050000020000800000020a000 +00000000020000000000000000000000800000000000000000000000000000000000000800000000004001000000000000002000000000200008000000008000 +08000000020000000000000000000000800000000000000100000000000000000000000800000000004001440200000002006000400000200008000000008000 +08000010024000001000000000000000800000000000000100000000000000000200800a00000000004001440200000002006000400000200008008000008000 +08000011024000001000008000000000800000000000040100000000000000000200800a00000000004001440200000002006000400000200008008000008000 1408 [I-].[I-].[N+]1(CC[N+](CC)(CC)C)(CC2C(=CC=CC=2)C1)C -00000000000000000800000002801020100000000010004000400000000000000000010000000000404000000002000000000000000000000000000000000000 -000000000000000008000000028010201000000000100040014000000000200040000100000000004040004000020000000008820000000000000c0000000000 -040000000000100008002000028010209000010000100040014000000000200140040100000000004040004001020000000008820000000000000c0000000000 -040000000000100008082000028010209040010000100040014000000000200160040100000000004040004001020000000008a20000000000000c0000000000 +00000000000000000800000002801020100000000010004000400000000000000000010000000000004040000002000000000000000000000000000000000000 +00000000000000200800000002801020100000000010004001400000000000006000010000000000004040400002000000000080080000001000080000000000 +00000000400000200800000002801021140000040010004001400000000008006000010000000000004040400902000000000080080000001004080000000000 +00000000400000200808000002801021140000040010004001400000120008006000010000400000004040400902000000000080080000001004080000000000 1409 O(C1=C(OC)C=CC(N)=C1)C 00000000000404000000000000000000000000000000000000000000000000000100000000000400000000000000000000000000000001000088000000000000 @@ -8454,394 +8454,394 @@ O(C1=C(OC)C=CC(N)=C1)C 00000000010404000002000000008040000008000000000000100000008040000100000000400410000010000000001000000000000001100088000000000000 1410 ClC1=CC(NC=O)=CC(Cl)=C1 -00000200000000000000000000000000000000000000000000000000000000000000000000000000020080000000000000002000000041000000000000008000 -00000200000200000000004004000000000000000800000000000000000000000000000000000000020080000001000000002000000041000000000004008800 -40000200000200000000104004000000000000000800000000000000000000000000000000080000020080100001000000002000010041040000000004008800 -40000200000200000000104004000000000000080800000000000000000000000000000000080000020080100001000000002000010041040000000004008800 +00000200000000000000000000000000000000000000000000000000000000000000000000000000020080400000000000002000000001000000000000008000 +00000200000000000000004000040000000000000800000000000040000000000000000000000000020080400001000000002000000001000000100004008000 +00000200000000000000004000840000000000000800000000000040000000000000020020000000020080400201000000002000000001020000100004008200 +00000200000000000000004000840000000000000800000000000040000000000000020020000000020080400201000200002000000001020000100004008200 1411 O(CCC(C(OCC)=O)C(OCC)=O)C -00000000000402000000000000001000000000000010000000000000000000004000000000000210000000010000000080000000000000000000000002000000 -00000000000402400000000000001000000000000010000000000000000000804001000000000210800000010000000080000000000000001000000002000080 -00000100000402400000000000001000000000000010000000000000000000c04001000004000210800000010800000080000000000000001000100002000080 -00002100000402400000000000001000000000000010000080000000000000c04001000004000210800000010800000080000000000040001000100002000080 +00000000008402200000000000001000000000000010000000000008000000000000000000000010000004000000000080000000000000000000000000000000 +00000000008602200000000000021000000000000010000000000008000000000000004000000014840804000000000080000000000000000000000000000000 +40000000008602200000000000021000000000000010000000000008000000008800004000000014840804000100000080000000000000000000000000000000 +40000000008602200000000200021000000010000010000000000008000000008800004000000014840804000100000080000000000000000000000000000000 1412 NC1C2=C(C3C(C2)=CC=CC=3)C=CC=1 -00000000000004000000000008000000004000000000000000000000010000000000000000100000404000000002000000000000000000040008000000000000 -0000000000000400000000000800000000c000000000000001000000018020000010002004100000604000000003000000001000010000040008000000000000 -0008000400000441000040000800000000c001000200008001000000018020000010082004100000604000000003000200001000010020840008000400000000 -0008000400020441000040000800000000c001000200008021000000018020000010082004100000604000020003000200001000010020840008000400400000 +00080000000004000000000000000000004000000000000000000000010000000000000000000010004040000002000000000000000000040008000000000000 +0008080000000400000000000000000000c080000000000001000000010000002040004004000210004040000282000000000000000000040008000000000000 +0208080400000400000000000000000004c0c0004000800001000000010000003040004014000210004240000282080000000200000000040008000000000040 +0208080400040400000000000000000004c0c00040008000010000000100010030400040140002100042400002820800000002000000000400a8000000000040 1413 [Cl-].O1[C@@]23C([C@@]4(O)[C@@](O)(C2)C2[C@@](O)([C@](O)([C@H]5[NH+](C2)C[C@@H](C)CC5)C)[C@@H](O)C4)CCC2[C@@]1(O)[C@H](O)CC[C@@]23C -00802000000000000000020040100000800000000400200080800804000000000004000000000000001008000000020000000040000100020400000000801020 -008120006000080002000248405810008000000004002000c080092400000000000d200000400000001008000000020000000040080100422400002000823020 -01812000600018090600024840581004800060800400200dc088092400000000020d288000400880001828000000020000440140080100422400402000823220 -11812004604018090600024840581004820070800400204dc48809b400000000020d28c00040088000182800000006a0004c0140080100422400402000c332a0 +00002002000000000000000040100000800000000400000080000004000010000004000000000000201008020800000000000040000100020400000000801008 +00502402040000040880200040100000800000800e010100800000040041100000040000100001002010080208000080080a2040000100026400000000803008 +08502402040008040c80200040100000818008800e150100800000240041140100040000120001012010080228004080880a2040400108226400000a00807408 +08502402040028040c80200240100000818208910e150100a000206410411401000400401200010b2010080228204080880a204040110c226c10000a80807408 1414 S(O)(=O)(=O)C1=C(C2=C(S(O)(=O)=O)C=C(/N=N/C3C(C)=NN(C4=CC=CC=C4)C3=O)C=C2)C=CC(/N=N/C2C(C)=NN(C3=CC=CC=C3)C2=O)=C1 -00000000200000000000000008008000000080000200000000000000002200004000200000000000105000000102000000800010000001000008000000000400 -04000000200011040010004008008004002084050200000001000001206200004001200000000000105000000102000000800010000001000408080000000400 -040000002000110400b000400900800400208405030000000900000120620040c003200000000000105000000102090080800010002011000409080200000400 -040000002000110402b000400902800400208405030000000910000120620040c00720000000000018500c000502090080800010012011002449080200000401 +00080000200200001000000000008080000080000200000000000000002000004000200000000000105000000102000000000000000001000008000000000400 +000810002842100010000040000080802000800402000100010000002020000040002000400000001051000001020002000000000000010004080e0000000400 +00081000284211009080104200808080200880840200010001000000a020080040002400400000021051404001020002000000000010010004090e0000000400 +00081000284211009080904202898080200880840200010001000000a020080040402500420000021051404001020012000000008010110084090e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c000000002000000020000008404004009200000800000 +0000000440000001420002080012180000820088003000000300000191200000022000100488021400c000000002800000020000008404004009200000800000 1416 S(O)(=O)(=O)C1=C(N)C2=C(C(=O)C3C(C2=O)=CC=CC=3)C(NC2=C(C)C=C(C)C=C2C)=C1 -00000000300004800000000000028040000000000200000020000200012800000000200000000000005000000002000000000080001001000000000000000000 -000000003000148008000001080280480080004002004000210002002128000010002002000000001050000000020040004000a0001001000000000000014000 -080000843800148008000001080380480080004042004000610002002128000010002002000402001050000000020040005000b4089041080000000000014000 -080040843800148088002001080380480084004042004000610002002128000010002002400406001050000000020050205001b4889041080220000100014000 +00000000300004800000000200029040000000000200000020000000012000000000200000000000005000000002000000000080001001000000000000000000 +0000000030000cc00800000200029048008040400200000221200000292000001000200000000010005000000002000000400080001001000000020000004200 +0500200430000cc00800004200029048028040420200000265200000292000001000a00100000010005010000002000000400084001081080000060000004200 +0500200430020cc00800004200029048028850420280000665200004292000001000a00100908010085010000002008000400084001081080000060010004200 1417 O[C@@]1(C2(C)C(C3C(CC2)C2[C@H](CC(=O)CC2)CC3)CC1)C -00000000000000000000000000000000800008000002000000000004000100000000000000000000201040000000820000000000000100000000000200200000 -00000001004800000000000000000000d002080a0402000004000804000100000000000000000000205040000001820080002000008100000000000200200002 -00020001004800000000000008000000d002080b0402020004000884200100100000000042000000205240020001820080022200008100000010400201200002 -00120001004800000000000008004000d002080b040202000480088420110010004000004200000020534002000182008002220000810000021040420120000a +00000000000000000000000000000000800000000400000000000004000110001000000000000000201040004000000000000000000100000000000000000000 +00000000000000000000040000000000800010000401042000000004002110001000000000100200201040204000000000120000000100200000000000010108 +002000001000000001000c4000080012800010000401042001001004002110001000001400181200201040204000000000120001000100200010040000010108 +002000001000000001000c4000080112800010000401442001001004002110009000001400183200201040206000000000120401000100200010040010010128 1418 OC1C2CN3C(CC=2C=CC=1OC)C1C(=CC(OC)=C(O)C=1)CC3 -00000100000400000010000000000000000000000002000000000004800000000500000000100400600040000000080000000000000001000408000000000000 -0000210004040000001000000004014001040400000208000100000cc00000000500100000100400600040001000081000000000000001000409000840000200 -000021000c040000001000000004014011040400000208000100004cc00080000500100000100404612040001008081000212000100001000409000840004200 -000021800c040000001840040004014011040400000208000100004cc80080000500300044108404612040011018081000212100104001000409400840004200 +00000100000400000000000000000000000010800000100000000004800010000100000000000410200040000000000000000000000001000408000000000000 +00000100000400800010000000040240000410880000100008001104d00010000100000000000410200040001200001000000000400001000409000000000800 +00000100100400840010000800040260921410880000100008001104d00010000104000000081418200050041300001000000000440041000409000000000800 +080001001004008400100018a0040264921418880000100008005104d00010000104000040881c18200050141300001000000001440043000429000000000800 1419 O1C2=C(C=C(C=C2)C(OC)=O)C=C(C(=O)C=O)C1=O -00000080000440000000000001000000000000000000000004000000000001002000000000000010001881000000000000000000000201000008000000000100 -00001080000444000000000049080000000000000000000084020000000001002000000000000010401881000080000000020400000203140008000000000100 -02001080004444000000000049080000020000000000108084020000001001002000000000000011401881000080002000060408020203150008000000000100 -020011800044440000000002490800000200000000001080840200000010010020000000004000114018810000800020008604280a0203150009000500000100 +000000000004000800000000000000000000000000000000040000000000010020000000000000100018c5000000000000000000000a01000008000000000000 +002000000004000802000000281000000000000000000000040200000000010420000000200000100038c7000000044000020000000a01000008000020000000 +006080000404000802000800281000000000000000000000040200000000010420000000300008108038c7002000244000120000000a01000008000020000000 +006080000404001802008800281000000000200042000000040200000000210420000004300008108039c7002000244000120000008a01000008000020000002 1420 OC(=O)C(C(C)C)(CCN(CC)CC)C1C2C(=CC=CC=2)C=CC=1 -00000000000000020000000000000040000002000010000802000000010100000002000000000010004000000002000000020000000004000008000000040000 -0000000000200002000000080100004000800204001080080b180000050100000006000004000050004000000002000010020000002004000008000000040000 -0000001400200802000000080100004000800214101084080b580000050100000006000024000054004000000106000010020000002014000008000401040000 -0000001400204802000002080140804000800214101084080b580000050100000006000024000054004000000106040010020000022014000008000401040000 +00000000400000020000000000000000000002080010000802000000010000000000000000000010004000020002000000020000000004000008000000040000 +00000000400000030000000800020080008202080010000803000000010000000020000004000010404000020002008000020001000004002048200000040000 +0000000440000003480000080002008000820208001000080304000001000000002000000480001440410002000200c000060401800404002049200000840000 +00000004c0000003480000080002008000820208001000080304000001000000002000000480041440410406000200c000064401800404002049200000840000 1421 O1C(CC#N)C1 -00000020000000000000000000000000000000000000000000000000000001000000100000000000080001000000000000000000000000000000000000010000 -00000020000000000000040000000000000000000000000000000000000001000000100000000000080001000200000000000080000000000100000000010000 -00000020000000000000040000000000000000000000000000000002000001000000100000000000080001000200000000000080000000000100000000010000 -00000020000000000000040000000000000000000000000000000002000001000000100000000000080001000200000000000080000000000100000000010000 +00002020000000000000000000000000000000000000000000000000000000000000100000000000000001080008000000000000000000000000000000000000 +00002020000000000000000040000000000000000000000000000100000000000000100000000000000005080008000000000000000000000000000000000000 +00002020000000000000000040000000000000000000000000000100000000000000100000000000000005080088000000000000000000000000000000000000 +00002020000000000000000040000000000000000000000000000100000000000000100000000000000005080088000000000000000000000000000000000000 1422 O(C1=C(C(=O)NC(C)C)C=C(NC(=O)C)C=C1)CC=C -00008200000045002000000000000002008002000000000000000000000002000000000000000410000000000000000000000000000003000108000000000000 -00018280000045002000000000000042008002004000000000000004004002000080002000400410000000000000000000000000800003000108280000001000 -0001828000004500210000000000004200800204401000000000000410400200008000200040041000010000000000000080040080002700010c280000081000 -200182a000004500210000000000004200800204401000000000000410c00200008002200040041000010000000000008080040080002700410c280000881000 +00008200010045000000000000000002000002000000000000000000000000000000000000000410000000000400000000000000000003000108000000000000 +00008280010045000000000000000042008002004000108000000000000000020080000000000410000000002401000000000000000003000108280000000000 +00008280010045000140000000000043008002004001108000400000000000220080000040000410000000002c01000000000000000007002148280000000000 +00008280012045000140000800000043008002005001109080400100000000220080000040000410000000002c01000000000000000007002148280000000801 1423 OC1=C(C(C)C)C=CC(C)=C1C(OC)=O -00000080100400000000000000000000000002000201000000000004000001000000000000000010000000000000400000008000000000000408000000000000 -00000080100400000000000000000000000002000201000000004004000001000000000000000010000000004080410000008400440000000c08000040000000 -00001080100400000000000000040000000002000201000000004004000041000080000000000010000000004080450000008400460000000c08002040000000 -00001280100400000000000000040000000002000201000000004004000041000080000000200010000000004080450000008400460000000c08002040000000 +00000000100400000000000000000000000002000201000000000004000201000000000000000010000004000000000000008000000000000408000000000000 +00100000100400000000000000000000080002000201000000000004100201000000000000000010000004004000014000008400040000000408000800000000 +08108000100400000000000000000000080002000241000002000004100201000000400000000010000004004000015000008400040400000408000800000000 +08108000100400000000000800000000080002000241000002000004100201000000400000000010000004004000015000008400040400000408000800000040 1424 [I-].O(C1NC2C(=CC=CC=2)C=1CC[N+](C)(C)C)C -00000800000400000000000000801008000000000000004000008000010000000100000000000000024000000002000000000000000000000002000000001000 -00000900000440000000002000801008408000000020004001008000010000000100000000000000024000000002000200081000000000000002000002001000 -000009040004410000000020008010084080000000200040010080000100000001000000000900000240000004020006000a1000000000000012408002001000 -000009040004410000000020008010084080000000200040110080000100000001000000000900000240000004020006000a100000000000001240820a001000 +00000800000400000000000000801000000002000000004000000000010800000100004000000000004000000002000000000000000000000002000000001000 +00000800000400000210002000801000008002000020024001000000010800000100004000000000004441000002000000000000000000000002000080401000 +0000080400060000021000200080108000800200002002c001000000014800000100006000102000804441000002400000000000008000000002000080401000 +0000080500060000021000200080108000800200202002c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a284102000040000208000294040031000000082010000880004800000000004080000002000180000000038004001008900001000620 +0002480011280424008a28410200004000020800029404003100000408201000088000480000000000408000000200018000000003c004001008900001040620 1426 BrC1=CC2NC(=NC=2C([N+]([O-])=O)=C1)C(F)(F)F -00002000000008000000000000000000000020000000000000020008001000200000000000000002000000000000000800000120000001000002000000001000 -00002000000008000100080000000000000060040000000000020008001000200004000000000002000000000800100800020120000005020002000000001000 -00002000000008000100080000800000000860040000440000020008001000200004000000000002000200000a00100800020120000805020002000000001002 -00002000000008000100080400900004000860040000440000020008001000200004000000000002000200400a00100800020120000805060002000000001202 +00002000000008000000000000000000000020000000000000020008001000200000000000000002800000000000000800000120000001000002000000000000 +00002000000008000000080000000000000022000000000000020008001000200004000080000002800004000800100800020120000005000002000000000000 +000024000000880000000800000000000008220000000000000200081010002000040000a0000002800004000801100c00120120000005000002100000000000 +000024010002880000000800000000000008220000000020000200081010002000048000a0000002800004000801100c00130120000005000002100000004000 1427 ClC1C2=C(C=C(Cl)C=C2)N=C2C=CC(OC)=NC=12 -00000000000400200000000008000000000000000000100000000000001000000110000000000004000000000000000000002000000001000008000000009000 -04000400800400a00000000108000000000400000000100000008000001800000110000400000104000000400000040001002000001001000008000000009800 -14000408800400a000000001080000000406000200001001000080000018004001100c0400000104000000440000040001002000001101800048000000009800 -14008408800400a000000001080008000406000200001001000081000018004001110c0400000114000001448000040001002004001101820048000000009800 +00080000000400000000000000000000000000000000100000000000001000000110000000000004800000000000000000002000000001000008000020008000 +01080000000400000000000000000000000000000800100000008000001800000110000400000004820040400004000000002000001001000008020030008200 +0148000820040000000002000001000000010000880010000000a000001a0000011000040000000482004040000404000000204000100100000c120030008200 +0148006820040000004002000001000000010000880010000000a000001a0020811000042000000482004440002404800000204000100100020c120030008200 1428 BrC1=CC2=C(C3=C(C2)C=C(N)C=C3)C=C1 -0000000000000c000000000008000000004020000000000000000004000000000000000000000000000000000000000000000000000001000088000000000000 -0400000000000c000002008008000000004020000000008000100004000000000000020001010000000000000000000000100000000001000088800000000000 -0400020000000c040002008008000000004020000000008000100006000000000300020005090004000008001000000000100100000101000088800000000000 -0400021000000c040002008008001000004a20000000008004100006000080000300020005090005000008001000000000100100000101000088800000000000 +0008000000000c000000000000000000004020000000000000000004000000000000000000000000000000000000000000000000000001000088000000000000 +0008000000000c000002000000000000004020000000008000100004000000000000020000050000000000000000000000100000000001000088820000000800 +0008020000000c000002000000000400006060000081008000900004000000000000020000050000000400000000000000100000000501000088820000000800 +0008020000000c8010020000000004020060610000810080009000040000000000a0020000050000000400000000000000100000100501000088820000000800 1429 O[C@]1(C2(C)C(C3C(C(O)C2)C2(C)C(=CC(=O)CC2)CC3)CC1)C(=O)COC(=O)CCC -40400000000000000000400000008021820009000012002000000004000000004000010000000010001000000000020000000000000101120400000200200000 -40400020d0000000010c4000000080a182800900001200a0000008040000080040800100000000120010000000000a0000000000008101120503000200200042 -40406020d0010010010c4000140080a18282a900001200a0000008060001088050a801000000001a0210080020000a0000000000008101120503180200200042 -40406020d8010010010c4000142084a18282b900001200a0000808960001088050a801000001001a0210888020300a0008020000018101120503180200300042 +4000000000000000000040000000802182000000001000000000000c000010001000010000000010201004004000400000000000000101020400000000000010 +4000200000200000000844000000802582004250001002000000000e00003000100001800000009020100400c000400000110000002101020400000000010110 +420020000023000000086400000082258200e250001002000000000e00003000102001800001009020300400d020400000110800002301020500200000112910 +46002000002300c000086400400082258200ea50001002000000010e00003000106001800021009020300400da20400000114801082305020500208000312910 1430 N1(CCCC(C(C)C)(C2C3C(=CC=CC=3)C=CC=2)C#N)CCCC1 -00000000000000000000000000000040000002080010000002001000010040000480000000000000004001000002000000000000040000000008000100040000 -0000000000200000000410080010044000c0020c00100000031010000100400404c0000004000040004001000002000400000000040800000008000100050000 -0080008400200800000410080418044000c0821c00100400031410000100500404c0000044080040004001000106000400000000040800000008800500050000 -0180008500200800000410080418044000c0821c00100c00031410000100500404c2000044080040004009001106000404000000040800000008800500050000 +00000000400000000000000000000000000002080018100002000000010040008080000000000000004001000002000000000000000000000008000100040000 +000000004200000000000008000200000082020800181002030800800100400080a0000084000000004401000002000000000100800000000308200100040000 +100000044200202040080008000200000082020800181002030800800100400080a0000084800004004401000c02001000000100808400080309202100840000 +100000044200202040090008080200000082020800181002030800800180400080a0000084800005004401000c02021000000100818500080309202100840000 1431 S1C(C2=CC=C(OC)C=C2)SCC1 -00000000000400000000100000000000000000000000000000000000000000000100000800000000006000000000000000000000004000002008000000000000 -00040011000400200000100000000000000000000000000000000000000004020100004800000000006002400000000000000000004000802008000000000000 -00040011012600200000100000000000000000000000000000401000000004020100804800000040006002400000000000000000004000802008000000000000 -00040011012600200000100000000000000000000000000010401000000004020100814800000040006002400000000000000000404000802008000000000000 +00000000000400000000000000000000000000000000000000000000004000010100000800000000006000000000000000000000000000000008000100000000 +00000010010400000000000000000000000000000100000000000000004008810100000800000004006002400000000000008000000002000008000100000000 +00000010010400000000000000000008081001000100002000000000004008818100000800000004006002400000000000008000000002000008000120000000 +00000010010400000000000000000008081001000100002080000000004008818100000800000004006402400000000000008000000002000008800120000000 1432 O1[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1N1C=CC(N)=NC1=O -08000000100004000000000000000000000002000000000004000000001100004024000000000010801000000008000000400080000000000028000000000000 -1800000010000400000020008000000000408200000000200400000000110080402400001800001080100000100a400000400080004000000068000020000000 -1800812410800400000820808040000004408200000000200400000000110080402400001800081080102000100a400000400084004000000068000020000000 -1840892610800401000820808040000004408200000000280400000000110280402400001800081080102000100a400000400084004000000068000020000000 +00100000100004000000000000000000000002000000000000000000001000000000000000000014081004200008000000400080200000000028020000000000 +1410000010000400202000000000000200180200000200000800000000100000000100000000001408100420300800000040008020000010002c021000000000 +1410000010002402242000000000000204180200000200000a00000000100400000180000000001408100420300a14000040008060000010802c021000000000 +14100000100424022430000800001002041a0a00200200000a00000000100400000180000000001408100420300a14000040008060000010802c021010000000 1433 O(C(=O)C1=CC(OC)=C(OC)C(OC)=C1)CC(=O)N(C)C -00400080000400000000020003000010000000000000000000000000000000004100000000000410001000000000000010000000000001000000000000000000 -42400080000400800000020023000010000000000408020000000000000000004100000030800410001000000000001018000000400001000020000000000000 -42600080000400800300020063000010000102000408820000000000000000004102000030800410001000000001001018000000400001002020000000000000 -42600080000400800300020063000010000102000408a2000000000000000000410202003180041000500000000100101a0000004000090024a0000000000000 +00000000000400080000020000000000000000000000000000000000000000000100000000000410000204000000000010001000008001000000000000000010 +00000000000400080000020000000000001000800000000000000002008000000100000000000414000204000000001010001004108101000000004000901012 +00040000000400080008024000000000001000800000000004000002048000000100000000000414000304000001001010081044108101000000004000901012 +00040000000400080008024000000009001000800000000004000002048000000100000000000414000304100001001810081044128101000000104000901012 1434 O(C(=O)C(C(C)C)(CCCN(CC)CC)C1C2C(=CC=CC=2)C=CC=1)CC -00000000000002020000000000000040000002000010000802000000010140004002000000000010004000000002000000000000000000000008000000040000 -00000000002002020220000801000040008002040010000803100000050140804026000004000050004000000002000000000000002000000008000008040820 -0000011400200a020220000801000040008002140010040803500000050140804026002044000050004000000106000002000000002040000009008408040828 -0000011400204a020220800801000040008002140010040803500000050140804026002046000050004000000106000002010080002060000009008408840828 +00000000400002020000000000000000000002080010000802000000010040000000000000000010004004020002000000000000000000000008000000040000 +00000000400002020000000800020080008202080010000803000000010040000220004004000010404804020002000000000000000001000248220000040020 +400000044000020240000008000a0080008283080010000803000000010040000220004004800014404804020202004000040400020401000649220000840020 +400000044000020240000008080a00a000c283080010000803000000010040000220004004800014404a24020202004200040400020401000649220000840020 1435 O=C(C1CC2C1=CC=CC=2)CCCC -00000100008000000000000000000000000001000010000000000000000040000000010000000010404040000002000000000000000000000400000000000000 -00008500008000000000000040000000000081000010000001000000000860000000010000000010404040000002000000000000000000810400000400000000 -00008500008000000000000040080040000081000010000011000004000860100000010000000210404040000022000010000000000000810480000400000000 -000085000080000000000000400800400000810000100000111000040008601000000100000002104040400000220000100000000000008104c0000400002000 +00000100000000000000020000000000000000000010000000000008000040000000010000000010004040000002000000000000100000000000000000000000 +00000100000000000000021000000000000080000010000001040008000060802000010008000010004040000002004000000200100000800000000000000000 +00000100000000000004021020000000040080200010000401040008400060802000010008000010004040000023204000000200140000800000000000000000 +0000010000002000000402102000000004008020201000040104000a400060802000010008000010004040000033204000000200140000800000000000000000 1436 O1CCC(C2=CC=CC=C2)C1=O -00000000000000000000000000000000002000000000000000000000000000000000008001000000005000000002020000000000004000000008000001000000 -00000200000000000080004000000000002001000000800001000000000000000000008001000000005000220002020000000000004000200008000001000800 -00000200000000000080024000000000002001000000800001040000000000000000008081000010005000220006020000000000004000200008000001000800 -00000200000000000080024000020000002001000000800001040000000000000000008081000010005000220006020000000000004000200008000001000800 +0000004000000010000000000000000000200000000000000000000000401000000000000000000000500000000a000000000000000000000008000000000000 +0000004000000030000400400000000000200020000000000180000000401000000000000010000000500000000a000080000000000002000008000000010000 +0000004000000030008400400000000000200020000600000180000000401040000000000010000200500100000a000080000000000002000008000000010040 +0000004000000030008400400000000000200020000600000180000000401060000000000010000200500100000a000080000000000002000008000000010040 1437 ClC1C=C(N(C)C)C=CC=1 -00000000000000000000020000000000000000000000000000080000000000000000000000000000004000000002000000003000000001000008000000008000 -00000000000000000000020000000000000040008000000000080000000000001000000104000000104000000002000000003000000001008008000000008000 -00000020000000000000028002000000000040008000000000080000800000001000000104000000104000000002000000003000000001008008000000008000 -00000020000000000000028002000000000040008000000000080000800000001000000104000000104000000002000000003000000001008008000000008000 +00000000000000000000020000000000000010000000000000000000000000000000000000000000004000000002000000003000000001000008000000008000 +00000000000000000020020000000000000010000000000000000000010000000000000004000000104000080002040200003000000001000008000000008000 +00100000000000000020020000000000000010000000000000000000010000000000000004000008104000080002040a00003000000001000008000400008000 +00100000000000000020020000000000000010000000000000000000010000000000000004000008104000080002040a00003000000001000008000400008000 1438 O[C@@]12C3C([C@@]4([C@H](CC3)C[C@@H](O[C@H]3OC(C)[C@@H](O)C(O)C3O)CC4)C=O)CC[C@]1(C)[C@@H](C1COC(=O)C=1)CC2 -00000000800800000000000001004000800100000c00000000080004000008000000008000000000241080000000020000000000008101000424000000000000 -400000008808200800801804a1004000900100000c000000000800040020090000100090000000002410800080024200000000040081010b8425800020000008 -404200408808201800801c04a1004008900d00000c000002000a80060020090000100090000040002c9080008202c2080000000402d1030b8425c00020800008 -40424040880a205800801c04b1004008904d00000c002402000b80060020092000900090000140102c9080408202c2080080000406d1030b9465c00820801008 +00002050000800000000000041000000800100000c00000000080004000018000000000000000400201080004008000000000000008101000420000000000000 +4140205008080000c0000c0041000200800100100c000000100840040040188000000000000014002010800040088108200a0001008101010420808008000000 +4140205008881000c0002c4061100200810300100c800000100840042040198000002008004094002010840050088108210a1001048301010d21808008040000 +4160205048881040c0002c4061102200810308114d801001100840242040398000002029004094802010848050088108210a1041048311010d21808408040000 1439 [Cl-].[Cl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a2000400900040010000000000000000806400410420010000000000000100100008008000008000 1440 OC1C2=C3[C@@H](CC4C2=CC=CC=4)NCCC3=CC=1OC -40000000000400000000000000000000000000000012000020400004010000000100000000000400404040000002000000000000000001000400000000004000 -40010082000400000040040000000010008000000012080021400004010220000100000000000400404040002002001000002000100001000400001000005000 -40054086082400000040040000000010008001000012080021450004010220000100000008000400c04040002102001040002000180421000400001000005001 -40054086082c0000004c040800000010008001000012080021450024010220000100000008000400e0484000210200104000200018046100040000100000d001 +00000000000405000000000000000000000000000000000020400004010010000100000000000400004040000002000000000000000001000400000000004000 +00000082000405001040000000000000008000000000000029400004010010022101400000000400004040000202001000000000400001000400004000004010 +00000286000405001040100008010000048020000000000029400004014010122101500002000400004240000202001000000002400101001400004000004010 +00000286001405021040100008010060048020000000000029420004014012122141500002000400004240000202001000200002400101001400006010004010 1441 O1CC(C)(C)C1 00000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000000040000000000000000000000000004008 -00000000000000000000400000000000800000000000000000000000000000000000000000000000000000000000000040800000000000000000000000004008 -00000000000000000000400000000000800000000000000000000000000000000000000000000000000000000000000040800000000000000000000000004008 -00000000000000000000400000000000800000000000000000000000000000000000000000000000000000000000000040800000000000000000000000004008 +00000000000000000000400000000000800000000000000000080000000000000000000000000000000000000000000040000000000000000000000000004008 +00000000000000000000400000000000800000000000000000080000000000000000000000000000000000000000000040000000000000000000000000004008 +00000000000000000000400000000000800000000000000000080000000000000000000000000000000000000000000040000000000000000000000000004008 1442 O(C(=O)CCCCC)CC1=CC=CC=C1 -00000000000000000000000000008000000001000010000000004000000040004000010000000010004000000002000000000000000000000008000000000002 -00000000000000000000004001008001200001800010000001004008010068004000010000000010004000000202000000000000000000000108000000000002 -00000000000000000080004001008001200001800010000009124008010068004000018400000010004008000202000001000000000000000108080000004002 -0000001020040000008000400100a001200001a00010000009124008010068004000018400000010004008000202000001000001000000000108080000004002 +00100000000000000000000000008000000000000010000000004008000040000000010000000010004004000002000000000000000000000008000000000000 +01100000200000000000044000008000200000000010000001004008000060000000010000100010004004020202000000000000000000000108000000000000 +0110000020000000008044600000800020000100001000000100400800006200000001000010001000400c420202000001000000000000000108000800000040 +0110000028000000008044600000800220000100021000000100400800007200000001000010001000480c420202000001000000000000002108000800000040 1443 ClC1=CC2NC(=NC=2C=C1)CO 0000200000000000000000000000000000000000000000000000000000500000000000000000000400000000000000000000200000040100002a000000008000 -0000200000000000000008000000000000000000000000000000000020580040000200040000000400000840000000000000204001040100002a000000008000 -0000208000000000000008004140000000000020000000000000000020580040000200040000000400000840000000000002204041040100002a000008008100 -0000208000000000000008004140000400000020000000000000000460580040000200040000000400000840000000000002204041040100002a000008008100 +0000200000000000000008000000000010000000004000000000000020580000000200040000000400000040000000000000204001040100002a000000008000 +0080208000000000000008000000000010000010004a00000000000030580000000200040010000400000040000000000000204001040100002a000008808000 +0080208000000000000008000000400010000010004a00000000000030580000100200040010000400000040000000000000204001040108002a000008808000 1444 OC(CCC1OC=CC=1)C -00000000000000000000000000000008000002000000008000000000000000000000008000000000004004010002000000000000000004000000000000002000 -00000000000000000080000000400008000002000002408000000000040000000000008000000000004004010002000000000020010004000000000010002000 -00000000000040000080000000400008000002000002408000100000040000000000008008000000004004010002000000000020010004000000000010002010 -00000000000040000080000000400008000002000002408000100000040000008000008008000000004004010002000000000020010004000000000010002010 +00000000000000000000000000000000000002000800008000000008000800000000000000000000004004000002000000000000000004000000000000002000 +00000000100000000000004000c00000000002000802008020000008000800000000000400000000004004000012000000000000000004000000000000002000 +00000020100000000000004000c01000000002000803008020000008000800000100000400000000004004000012000000000000000204000000000000002000 +00000020100000000000004000c01000000002000803008020000008000800000100000400000000004004000012000000000000000204000000004000002000 1445 O(C(=O)N(CCC)CCC)CC -00000000000002001000000000200000000000000010000000000000000100004000010000000010000000000000000000000000000000000000000000000000 -40000000000002011000000000200000000000000010000000000000080100804000010000000010080000000000000000000000000000000000000000000008 -40000000000002011000000000200000000000800010000000000000080100804000010000000050080000000000000000000000000000400000000000000008 -40000000000002011080000000200000000000800010000000000000080100804000010000000050080000000000000000000000000000400000000000000008 +00000000000002000000000000000000000000080110000000000000000000000000010000000010000004000000000000000000000000000100000000000000 +000000000000020000000000000000400040000c0110000000000000000000000000010000000011000804000000000000000000000000000100000000000800 +000000000000020080000000000000400040000c0110000000000000000001000000010000000019000804000080000000000000000000000100000000000800 +000000000000020080000000000000400040000c0110000000000000000001000080010000000019000804000080000000000000000000000100000000000800 1446 O(C(=O)CCCCCCC#C)C -00000000000400000000000000008000000001000000000000000000000041000000000000000010000010000000000000000000000000000100000000000000 -00001020000400000400000001008000000001000000000000000000010041000000000000000010c00010000000000000000000000008000100000000000000 -00001020000400000400000001028001000001000000000102800000010041000000000000000110c00010000000000000000000000008000100000000000000 -00001020000400000500000001028001000001000000000102800000010041000000000400001110c00018000000000000000000000108000100000000000000 +00000000000400000000000000008000000000000000000000000008000041000000000000000010000010000000000000000000000000000100000000000000 +00000020000400000000040000008000000000000800000000000008000041000000000000100010e00010000000000000000000000000000900000000000000 +00000020000400000000040000028000000000000800000000a00008002041000000000020100051e00010000000000000000000000000000900000000000000 +00000020000400000000040000028000000000000800004000a00048002041000000000028100051e00010002000000000000000000000000980000000000000 1447 [O-][N+](=O)C1=CC=C(/N=N/C2C(C)=CC=CC=2)C=C1 -00000000080000000000000000000040000080000200000000020008000000000000000000000002004000000002000000000000000000000008080000000000 -0000000008200000000040000000004000008000020000000102018800100000000008000000000200400000000a0004000000000000400000080c0030000000 -000200000820000000004000000010400002800002004000010201880010000010400a000000000200400000000a0004000000000020440000080c4030000000 -000200000820000000006000000010400002800002004000010201880010004010400a000000000202400000000a0004002000001030440000080c4030000000 +00000000000000000000000000000040000080000200000000020008080000000000000000000002084000000002000000000000000000000008000000000000 +0000000000200000000000000000004000008000020000002102000808101400000200800000020208400000000b000400000000000000000008080080000000 +0000000400200000000000000000084000008020020000002102020808101400000202c00000020288400000000b000400000100000004000008880084000000 +0000000400201000000000000000084000008020020000002102020808101400000222c00000020288440000000b000400000100000004000508880084000000 1448 O=C(NC1=CC=CC=C1)C1C(C)=CC=CC=1 -00000200000000000000000000000040008000000200000004000000000000000000000000000010004000000002000000000000000000000108000000000000 -00000200002000000000004000002240008000000200000005100000000000000004000000000010004000000022000000400000000000200108000000000000 -00000200002020000080004000802240008000000200000005500000000100000006080000000010004080000022002000404000000004200108000000000000 -80000200002820020080004000802a40008000000200000005500000000100000006080000000010004080000022002000404000000004200108000000000000 +00008200000000000000000000000040000000000200000004000000000000000000000000000010004000000002000000000000000000000108000000000000 +00008200002000000000004000000240000000000200000005000000000001004008000000000010004000000003000000400000000000200108000000000000 +00008200002020400080004000000260000000000200000005000000000001004048000000000010004080000013002000400008000004200108000000000000 +00008200002020400080004100010260000000000200000005000000000001004048000000000011004080000013002000400008000004200108000040000000 1449 N(C1=NC(C)=C(C)N=C1C)(C)C 00000000000000200000020000000000000000000200000000000000003000000000000000000000000000000100000000001000000000000000000000000000 -00000000040000200000020000000080000000000200000000000000003000000000002000040000000000000100040040001000000000000000000000000000 -20000000040000200000020000000080000000000200000002030000003000000000002000040000000000000100040040001000000000200000000000080000 -20000000040000200000020000000080000000000200000002030000003000000000002000040000000000000100040040001000000000200000000000080000 +00000000040000200000020000000080000000000200000000000000003000000000000000040000000000000100040040001000000000000000000001000000 +20000000040000200000020000800080000000200200000000000000003000000000000000040000000000000100444040011000000000000000000001000000 +20000000040000200000020000800080000000200200000000000000003000000000000000040000000000000100444040011000000000000000000001000000 1450 O1CCN(C(=O)C2=C3C(CCCCC3)=NC3C2=CC=CC=3)CC1 -00400000200000000000000000000000002000000003000000000000019000002480000000100010004000000002000040000000000000000000000000000000 -0058400020000000010008000000001080a000000003000005408000019000002480000000100810004804800002000040000000000200200000000000000000 -0858400420000000050408200000201080a0c008600b000405408800019000003480400002101810004804800002000040000000000200200040000000000000 -0858400420000000050408202000201080a0c208600b00840540880001b000003480402002101810004804800002000040000020084680200040000000000000 +0000000000000000000000000000000000a000000001100000000000019010000080200000000010004000000202000040000000000000000000000000000000 +0010000000000800000e00000400001000b002000001100001400000819010000080254000000010004000000202000040000000000000003000000000000000 +0010000400000800100e00000400201000b01200000111000340000085d210400080254100110010004000040202000054000000000000083000000001000000 +1010000400000800100e00000400201010b21204000111000b50000085d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lC1C(C)=CC(O)=C([N+]([O-])=O)C=1 -00000000000000000000000000000040000000000200000000420008000000000000000000000002200000000000000000000000000001020400000000008000 -00000000000040010000000002000040000000000200000000420008000080000000000000000802200010000000000000000000000001020400000000008000 -00000000000040010000000002000060000008000200000000420008000081000000000000000802200010000000000000000000000001020440000000008010 -00000000000040010000000002000060000008000200000000420008000081000000000000000802200010000000000000000000000001020440000000008010 +00000000000000000000000000000040000000000200000000420008000000000000000000000002200000000000000000000000000001000400000000008000 +00000000000000810000000000040040000000000200000000420008100000000000000000000002200010010000000008000000000001000400000000008000 +0000004000000081000000000004004000000000420000000042000c100000000000000000000002200010010000000208000000100001000400010000008000 +0000004000000081000000000004004000000000420000000042000c100000000000000000000002200010010000000208000000100001000400010000008000 1453 ClC(Cl)(Cl)C1=CC(OC)=NC(Cl)=C1 00000000000400000000000000000000000000000000000000000100001000000110000000000100000000002000000000000000000001000020000000008000 -02000000008400000000100000000000000400000000000000000100001000080110000000000100040040002000000000000000000081000020000000008000 -02000040008401000000100000004000000400000000000000000100001000080110000000000100040040002000000000000100000081000820080000008000 -02000040008401000000100000004000000400000000000000000100001000080110000000000100040042002000000000000100000081000820080000008000 +02000000008400000000000000000000000000000000000000000110001000080110000000000100040040002000000000000000000081000020000000008000 +0200000400840000000000010000000000000000000000000000011000100048011000000000010004004000200000000000000000008100082008000000a000 +0200000400840000000000010000000000000000000000000000011000100048011000000000010004004000200000000000000000008100082208000000a000 1454 [N+](C1=CC=C(C)C=C1)#[C-] 00000000000000800000000002000000000000000200000000008000000000000000000000000000004000000000000000000000000000020008000000000000 0000000000000080000001000200000000000000020000000000800400000000004002000400000000400000000000000000000000000002000c008000000000 -2000000000000080000001000200000000000000020000000000800400000000004006000400000000400000000000100000000000000002080c008000000000 -2000000000000080000001000200000000000000020000000000800400000000004006000400000000400000000000100000000000000002080c008000000000 +2000000000000080000001000200010000000000020000000000800400000000004006000400000000400000000000100000000000000002000c008000000000 +2000000000000080000001000200010000000000020000000000800400000000004006000400000000400000000000100000000000000002000c008000000000 1455 O(C1=C(C(C)C)C=C(C(O)=O)C=C1C(C)C)CC=C -00008000000044000000000003000000000002010000000000000000000002000000000000000010000000000000400000008000000005000000000000000400 -00008000000044000000000083000000000002114000404000000000004002000000400200000010000008000000400000008000004005000000000040000400 -000080000000440000000000a300004000000211400040402040000100400200000040020000001000000c400000400000008000004005800000000040000400 -000880000000c40000000000a300004000010211400040402041000100400200000040020000001000000c400000400000008000004005900000000040000400 +00008000000044080000000000000000000002010000000000000000000200000000000000000010000000000400000000009000000005000000000000000400 +0050800000004c080000000800000000000002014000000000000000001200020000000000000010008000000400000008009000040025000000000000000400 +0050800000004c190000000800008000008002014000000000000000001200020000000000000010008000000400000108009000040065000000000041000400 +0050800000024c190000800800008000008002014000000000000000003200020000000000000010008002000402000108009000040065000000000141000400 1456 [Cl-].O(C1=C(CCC)C=C(CCC)C=C1C[NH3+])CC=C -00008000000044000000000002100008000000000010001000004000000002000000010000000200000010080000000000000000000001000000000000000000 -0000800000084400080400000310000c008000004010801000004000004002000000410000000200000050080000000000000000000001000000008000000000 -0000800000084400080400000310000c818000004111801000404000004082000000410000000200000050080000000000000000800001020000808000100000 -0000840000084400080400000310000c818000804111801000404000004082040200410000000200000050080000004000000000800001020000808000100002 +00008000000044000000000000100000000000000010001000004000000800000000010000000201000010000400000000001000000001000000000000000000 +0000800000004400000400000210000000040000401000100000400000180002000001000000020d000010000400000001001000000001000000000000000000 +0000802000004400000400000a50000040040000401040100000400000180002000001000000020d000018000420400001001008000001000000000001000000 +0000802000204400000400000a50000040040000401050100040400000180002000001000000020d000018000420410001001008000001000000000001000000 1457 O=C(N)C(CC)(C1=CC=CC=C1)C(=O)N -00000000040000000000000000000000000000000010000000000000000000000000000000000010004000002002000000000000000040000008200000000002 -00000000040200000000004000000000000000000010000001000004000000000000100000000010004020002002000200080000000040000008200000000002 -00000000040200000080004000000000000000040010000001000004000000000000100000000010004120002002000200480000000040000008280000000002 -00000000040200000080004000000000000000040010000001000004000000000000100000000010004120002002000200480000000040000008280000000002 +00000000040200000000000000000000000000000010000000000000000000000000000000000010004000002002000000000000000000000008200000000002 +08010000040200000000084000000000000000000010000001000004000000000000100000000010004000002002000000000000000000000008200000000022 +08010000040200000080084000010008000000040010000001000004000000000002100000000010004000002002000000000000000000000008200000000022 +08010000040200000080084000010008000000040010000001000004000000000002100000000010004000002002000000000000000000000008200000000022 1458 ClCCN1CC(C2=CC=CC=C2)C1 -04000000000000004000000000000000000000080000000000001000000000000000400000000000004000000002000000000000004000000008200000000000 -04000040000000004000004000000002000001080000000001001008000000000000400000020000004000200002000000000001004000000008200000000010 -04000040000000004080024000000102000001080009000001005008000000000000400000020000004000202002000000000001204000000008200000000010 -04000040000000004080024000010102000001080009000001005008000000000000400000020020004000202002000000000001204000000008600080000010 +04000000000000000000000000000000000000080408000000000000004000000000400000000000004000000002000000000000000000000008200000000000 +04000000000000200000004000800000000000280408040001000000004000000000400000000000004500000002000000000000000000000008600000004000 +04000000000000200080004000800000000000280408040001000000004000000200400000004000004500000002000000000000000000000208604000404042 +040000000008002000800040008000000800002804080c0001000100004000000200400000004000004500000002000000000000000000000208604000404042 1459 [Br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a000002024000000040800400000010480010000800 -0080014400400000001000002200000040802000000000800100900201800000068400010010000000401a000002024000000040800400040010480010000800 +00000100000000000000040002000000000012000000100000000000010010000080000000000000004000008002000000000000800000000000000000000000 +00000100800000000200040002000000088012000000101001000000010010000080000000000000004000008002000002100000800010004000010010000000 +00006104808000000200040002000080088032000104101011000000010010000080000000000000004020008002000002100000800510004000010010000000 +00006104808000000200040002000080088032000104101011000000018011000080000000000000004020008002000002100000800510004000010010000000 1461 ICC(OC(COC(=O)CI)COC(=O)CI)=O -00000000000000100000000000008000000000000000000000004000000000004000000000000010000000000000000000000000000011000000000008000000 -00000000000000100000000000008000000000000000000000004000000080004000000000000010000000000000040000000000000019020000080008000008 -00000000000080100000000000008000000000000000000000004000000080004080000000000010800040000100040000000008000019020000080008000008 -00000000000080100000000000008000004000000000000000004000000082004080000000080010800040000100040000000008000019020000080008020008 +00000000000000100000000000008000000000000000000000000000000000000000000000000010000004000000000000000000000011000000000008000010 +002000000000001000000000000080000000000000000000000000a0000080000000000000000010000004000000000000000000050011000000000008000018 +002000000000001000000000000080000000000000108800000000a0000082000000000000000010000004000000000000000100050011000000000008100018 +002000000000003000000000000080000000000000108800000000a0000082000000000000000010000004000000000000004100050011000000000008104018 1462 O=C1C2C(=C(NC=2CCC1)C(OCC)=O)C -00000080000002000000000010000000000000400212000020800000000000004080000000000410001000000000000000000000000000000002000000000000 -00000080000002120000000010000002000004400212000020800000204000804080000080000410001000002000000000000000010000200002000000000200 -0000008000000212000000001002000208000440031200002080000020c00280408000008008041000100000200000000000000001000064000a000000010200 -0000008000000212000000001002000208000440039200002080000020c0028040800000800c041000100000200008000000000001000074000a000000010200 +00000000000002000000000010000000001000000210000020000080000010000080000000000410001004000000000000000000000000000002000000000000 +00000000000203000000000010000000001000000210008020000080000010000080000000000410001804000200200000000408050000000002010000000008 +00000000800a03400020000030000001001040000210008020000080000010000080000000000410001805000200a00000000408052000000002010000000008 +00002000800a0340002000003040000100104000021000802000028000001000008000000000041000180d000200a00000000408052000000002010000000008 1463 Br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a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e000000003000010000000000001000108000000500000 +2000000000000010000202008602000000000000000000000002000808200010000000000400001280e040000003000010000000000001000108000800500000 +2000000000000010000202008602000000000000000100000002000808200010000000000400001280e040000003000010000000000011000108000800500000 1465 F[C@]12[C@@H](O)CC3(C)[C@@H](C[C@H]4O[C@@](C)(C5=CC=CC=C5)O[C@]43C(=O)CO)C1CCC1C2(C)C=CC(=O)C=1 -40002000008000000000000000000800820008000002000000000000000020000004000000000010247081000202020000080004000101020428004000002000 -4040200000a1080007000040100008018200080004020a00010000200020a08200048002080040102470818006020208000800040001010a0428004000002000 -4040200400f108000780804010000c018200080004c20a01019000242020a08200048202080041102571818006020208008800040001010b0428024000002000 -4040280400f118200780804030000c41a200080004c20a01019010242020a082000c8202084049103571818006020208048800040201010b0428024000002902 +40002000008000000200000000000000820000000000000000000000000030000004000000000010207081004202000000080004000101020428004000000400 +4000240000800000420100400000008082001010000008010100002800a0b0820004000200000010207081084642000020080004000109020428004010000400 +40002400008000804ac100400000048092021410000008210142052c40a0b0820004000220000010207091094642000020080004000509028428004011000400 +48002600808000804ac100440004048092021410200208210142052c40a0b0820484000220000030207091094642080020080804008509028468004011020400 1466 [N+](CCCCCCCCCCCCCCCCCCCC)(C)(C)C 00000000000000000000000000001000000000000010004000000000000040000000010000000000000000000000000000000000000000000000000000001000 -00000000000000000000000000001000000000000030024000000000000060000040010000000000800000000200000000000000000000000000000000001000 -00000000000000000000000000001000000080000030024000800000000460000040010002020000800000000200000000000000000000000000020000001000 -00010000000000000000000000001000000080000030024000800000000460800040010042020000800000400200000200000000000000000000020000001000 +00000000000000000000000000001000000000000030004000000000000060000040010000100000800000000200000000000000000000000000000000001000 +00000000000000000000000000201000000080000030004000800040000060000040010000120000800000000201000000000000000000000000000000001000 +00000000000000000000000000201008000080000030004000c00040000060100040010040120000800000400201000000000000000000000000000000401000 1467 O(CC([N+](C(C)(C)C)(C)C)C)C1C(CC2=CC=CC=C2)=CC=CC=1 -00000000000000002000000000009110000002000000000000004000000002000000000000000010004000080002000000001000000000000008000000000000 -00000000000800002000004000009310200202000000000001004000000006000004000000000010004000080006080080001001000200001108000000000000 -00000000000800002080004000009b10200202000000000001004820010206000004000000000010004002080006080483001005000200101108001001200000 -20000000008800002080004000009bd020020200000000000100482081020e000004000000000010004002080006480483001005000200101108001001200000 +00000000000000002000000000009100000002000000000000004000000000000000000000000011004000000402000000001000008000000008000000000010 +00020000000004002000004000009300200002000000000001004000800000010010200800000011004000400406000000001000008000000108000000000010 +0002000000000400288000400000b300200042110000000001004000800200010030200880000011004020480406000001001000008000004108000100010010 +0002001001000400288000410000b300200042110000000001004000800200010030200880000011004020480406000003201000008000004108100100010010 1468 [Cl-].S1C=C(C(=O)C[NH+]2CCOCC2)C2C1=CC=CC=2 -00000002000000000000000000100000002000000000000204000000010000400000000000000010004000000002000040140000000000000000020000008000 -0000000280000000100000000011000000a000001000008205400000010008400000000000000010004002000002000040148400008400000000020000008000 -0000000684000000108000008015000000a000401000208205480000010108400100000000000010004002800002100040148400008400000000060000048000 -0000000684000000108000008015000000a00040100020a205480000010109500100000000000014004002800802100040148400008400000000060000048000 +00000000000000020000000000100000002000000000000004000008010002000080000000000010004000000002000040040000000000000000020000008000 +0000000002000802000000000010100000a000000000000005c00008010002000080000000000811004080000002001040040100000000000010020000028000 +0000040402000802800000000030104000a000100011000005d20008010002000080000000000811004080000012001040040100000100000010020000828200 +0000040402000802800000000030104000a000100011000005d200080102020000a0000000000811044080000012001140040100000100002010020008828200 1469 OC1C=C2C(C=[N+](C(C2)C)C)=CC=1O -00000000000000000000020000000040000000c00400000000000000000000000000000000000000600040000000000000000000002001000400000000000000 -00002010000000080000020000000040080000c00400000000000000000000000001000000000000600048000000000000000000002001002400000000400000 -00002010000000080800420002000040080000c00400000000000000000000000001081000000000600048000000020000000000002011002400000000430000 -00002012000000080800420002000040080000c00400000000000000000000000011081000000000600048000000020000002000002011022400000000430000 +00000000400000000000020000000000000000c00400000000000000000000000000000000000000200040000000000000000000002001000400000000000000 +00002000401000000000020000000200000000c00400000000000000800000080000000004000000200040000000000001000020002001000400000000004000 +00002000401000000000020000000200000000c004000020000000808000000c0000008204000000200840000580000001000020002001020400000000004000 +02002000401000000000020000000200002000c004000020000200808000000c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a0002000400000000000000048000000000000020000000000000 +000040000000000000000040000080008080000800081100000000000020000010000000010a0002000402000000000000248000000000000020000000000020 +000040800000010000000240000080008080000800081100000000000020000010000000018a0002000402000000000008248000000000000020000000000020 1471 O=C(C(C)C)CCC -00000200000000000000000000000000000003000010000000000000000000000000010000000010000000000000000080000000000000000000000000000000 -00000200000000000000000080000000008003000010100000000000000000000000010000000410000000000000000080000000000000000000000000000000 -00000200000040000000000080000000008003000010100000000000000000000000010000000410000000000000000080000000000000000000000000000000 -00000200000040000000000080000000008003000010100000000000000000000000010000000410000000000000000080000000000000000000000000000000 +00000000000000000000000000000000000002000010000000000008000000000000010000000010000000000000000080000000000000020000000000000000 +00000000000000800000000000002000000002000010000000000008000000000000010000000110000000000000000080000000000000020000000000000000 +00000000000000800000000000002000000002000010000000000008000000000000010000000110000000000000000082000000000000020000000000000000 +00000000000000800000000000002000000002000010000000000008000000000000010000000110000000000000000082000000000000020000000000000000 1472 [Cl-].S1C=C(C(O)C[NH+]2CCCCC2)C2C1=CC=CC=2 -00000002000000000000000000100000000000000000000200000000010000000080000000000000004400000002000000140000000004000000000000008480 -10001002800000000400004000110010008008001004000201000000010000000080000000000000004400000002000000140004000004000000000000008480 -90001006c0200000040000400019009000800800100400020108080001800000008000200000000000440000000210000094000400000400000000000000a580 -90001006c0200000040000400019009000800800100400020108080001800800808000200000010000440000000210400094000400000400202000000000a580 +00000000000000020000000000100000000000000000000000000000010002000080000000000000004400000002040000040000000004000000000000008400 +000020000000000a0000008000100010008100000000000001000000010002000080004020000001004400000002040000040100000004000000000000028420 +000020040000010a0000008000100010088104000000000001900012210002000080004020000001204402000002040100840100000004000000000000838420 +000020040000010a000100800010009008810400000400000190001221000200008000402000000120440a000002040100840100000006000000000000838420 1473 C12C3C(=CC(=CC=3C)C)C=CC1=CC(C)=CC=2C -00000000100000800000000000000040000000000200000020000000000000000000000000000000000000000000000000000000000001000008000000000000 -00000000100000800000800100000048000000400200000020000000080000000000000000004000000000000000000000000000010001000008000000000000 -00000000100000800000810100000048000000400200000020081000080000000800000000004800000000000000000000000000010001120008000000000000 -00000000100000800000810500000048010000400200000020081000080000000800000020004800000000000000000000000000010001120018000000000000 +00000000500000800000000000000000000000000200000020000000000000000000000000000000000000000000000000000000000001000008000000000000 +00000000580000c00000000000000000000000400200040020000000000004000000000000000000000000000080000000000000000001000008000000000000 +00000004580000c00000000001000000000000400200040020000000000084008020000000000000100000000080000000000000000001000008000000000000 +00000004580000e00000000001000000000000400201040020000000000084008020000000000000100000000080000000001000000001000008040000000000 1474 ClC1=CC2N(CCCN3CCN(CCN4CCN(C)C4=O)CC3)C3C(SC=2C=C1)=CC=CC=3 -00000000000000000000040102000000000000080000000200801000000040000400000000200000005000000002020000002000000001200028000000008000 -0000000002000500000414010201000000000018060002030180100040004008040000040020800000500040440202004002a000000001200028600000008000 -0008000002000500000417010209000640000018060843030180300140004008040000060438810000500044440612004003a004080001200028600000008000 -10080000220015000004170102090006410000980648432301803801400040480c0000060438811000d00044460612004003a084080009200028600000008000 +00000008000000020000040012000000020000080008100000000000000040000000000000200000005000000002020000002000000001200008000000008000 +00000008000002020080044012000080020000080008100003080042000040080000000c00200000205400400002060000002100804001200008480008028001 +00000088080002020080044016000c80020000080008100003180042000040084000000c10600002a054004800060601800821008e4081201008480008a28021 +00024088090002420080045016000c80020140080008100003980042008040084000000c14600002a154005810060601800821008e4081201008480008a2a021 1475 [Dy] 00000000000000000000000000000000000000000000000000000000000000000400000000000000000000000000000000000000000000000000000000000000 @@ -8886,88 +8886,88 @@ Cl[Al](Cl)Cl 00000000000000000000001000000000000000000000000000000000000000000008000000000000000000000000000000000000000000000000000000000000 1482 [Cl-].O1C(C2[NH2+]CCCC2)COC1CC1=CC=CC=C1 -000000000000000000000000001000000000000000000000000040001000210000900000000000420040000000020a0000000000000000000028000000010000 -040000000001010000400040001080022000080000000000010040001000210000900000080240420040000004020a0000000000000000000128000000010100 -840001100221010000c00040001080422000080000000000010040001000210000900000080240420040000004028a0401000100040000000128000200010100 -840081110221010000c00048001080422000080000040000018040001000210000900000080240420040100004028a0401000900040000000128000200010108 +0000200000000000000000000011000000000000000000000000400000001000009000000000004200440000000a000000000000000000000828000000000000 +0100200000810000020000400411000220000800000000000100400000141000009000000000004200450000000a040000000000000000010928000000000200 +01002012008100018280004004110002a0000810000010000100c20000141000009000100000004200450000000a840001000000000000010928000000000200 +01002012088100218280084004110002a0000818000010000100c20400141000009000100000004200450000000ac4000100000000000001092c000200000200 1483 O=C(C(CCC#N)(CCC#N)CCC#N)C1=CC=C(C)C=C1 -00000000000000800000010001000000000000000201000002000000000040000000100000000010004001000000000000000000000000000008000000000000 -0000200000000080000001000100028000000000020100000a000000000240000040100004000010004001000000000000000000000000040009000000400000 -0002200000000081000001100100028000000000020100000a000000000240000041140005000010004001040000000000000000000000040009000000400040 -0002200000000081000001100100028000000000020100000a000000000240000041140005000010404001040000000000000000000000440009800000400241 +00000000000000880000010000000000000000000200000002000000000060000000100000000010004001000000000000000000000000000008000000000000 +00000000000000880010010000000000000004000200000002004000000260000040100004020010004003000400000000000000000000000009000000000000 +00000000000020880010010000000000400004000200000002004000000264000040140006020010004003000400000000040000040000000009000000000800 +00000000004028880010010000000000400004000200000002104001000264000040140006030010004003000400000000040000040000000009000000000800 1484 ClC1=C(OC(=O)CCC)C(Cl)=CC(Cl)=C1Cl -00000000000000000000000002008000000001000010100000400000000000100000010000000010000000000000000400000000000001000000000000008000 -00008000000000000000100002008001008001000010100004400000000000100000010000000011000000001000002400000000000001000000000800008040 -00008001000000000000100002008001008001000010100004400000000000100000010020100851000000001000802400000000000001000000000810008040 -40008001000000000000100002008001008001000010100004400000000000100000011020100851000000001000802402008000000001000000000810008042 +00000000000000000000000000008000000000000010100000400008000000100000010000000010000000000000000400001000000001000000000000008000 +0000400000000000000000000002800000000000001010000040000820000010000001000000001000000000000000240000100000000104040000080000a100 +0000400000080000000000000002800200000200001010000040000820200810008001080000001000000000000000240000102000000104040000080000a110 +00004000000800800000000000028002000002000010100000400008202008100080010800000010000000000000002404001020000001048c0001080000a110 1485 OC(=O)C1(C(C)(C)C(C(O)=O)CC1)C.OC(C(NC)C)C1=CC=CC=C1 -00000000000000000000000000080000800002000000000000400404000000000000000000002010004000000102022000000100800024000008008000000000 -0000000000000100001000400088000080000202000800000140040400000000000004000040209000400400010203200000010080002400a009008000000000 -0000000000000100009000400088000090000202000800400140040480000000000004000040209004400440010203200000010180002400a009008000000000 -0000000000000100009800400088000090000202000800400140040480000000000004000040209004400440010203200000010180002400a009008000000000 +00000000000000000000000000080000800002000000000000400404000010000800000000002010004040000102002000000000800024000008000000000000 +0000000001000000040000600088000080000200000004000140440401001000088000000040201000404400010a002000000000800024000009000000000000 +0002000001000000048000610088000080000200040004000140c40401001000088000000040201000404400010a002008000000800024000009000001000010 +0002000001000000048000610088000080000200040004000140c40401001000088000000040201000404400010a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c000400000800100000004400000801100010008000210400800000000001a006000000102000500800000000000040208100100000000 +00008000000044000000000000008000000000000000000000000000000000000000000000000010006004000402000000000000000000000008000000000010 +00008000000044000000004000008020000000004000000001000000004200100001000000000010006004000402000000000000000108040008000000000010 +00008000010044000080004000008020000200004001000001000000004200100401200000000010007004000406000400000000000108040008000000000010 +000080000100440000800040000080a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d000000008000010010000008000000001100400000 +0000800800004400000000000010800000020000400000000201000800022000000040000000001000000d000000008400014010000008000000001100400800 1489 O=C1NC(C=C)CC1 -00000000000040200000000000000000010004000002000000004000000000000000000000000000001000000000020000000000000000000000000000000000 -00000000000040200800100000000000010024000002000000004010000000000000004000000000001000000000020000000800000000000000000000000000 -00000000000040200800100000000000010024000002000000004010000002000000004000000000001000000000020000000800000000000000000000001000 -00000000000040200800100000000000010024000002000000004010000002000000004000000000001000000000020000000800000000000000000000001000 +00000000000040200000000000000000010004000000000000004000000010000000000000000000001000000000000000000000000000000000000000000000 +00000000000040200000000010000000010004000200000000004000000090000000000000008000001000000010000000000800000000000000000000000000 +00000000000040200000000010000000010004000200000000004000000090000000000000008000001000000410000000000800000000000200000000000000 +00000000000040200000000010000000010004000200000000004000000090000000000000008000001000000410000000000800000000000200000000000000 1490 [Cl-].O1C2(CC(C)CCC2)OCC1C1[NH2+]CCCC1 -000000000080000000000000001000000000000004000000800000051000210000900000000000000000020000000a0000000000000000020000000000000000 -040000040080010000400000001000020080000004800000800000051000210002900080000240000000020000800a4000000000000000020200000000000000 -840000440280510000400000009004020280040004800000800400051000210002900080080240000000020000800a4400000000000000020200000000000000 -8400004402805100004000000090040202800c00048000008004000510c0210002900080080240000000020000800a4400000000000000020200000020000010 +00002000008000000000000000110000000000000400000080000005000010000090000000000000000402000000000000000000000000020800000000000000 +01002000008000002000000004110002000000000c80100080000005004410000090000040000000000502000000040000000060000000020a00000000000000 +0101200000800001a000000004110002000001500ca0120080000005014410000090000040000000001512000000040022000060000000020a00000000000000 +0101200000800001a000000004110002000001500cb0120080000005014410000090000040000400103512000000040022000060000000020a00000000000000 1491 [Ca+2].S([O-])(=O)(=O)C1=CC(O)=C(OC)C=C1.S([O-])(=O)(=O)C1=CC(O)=C(OC)C=C1 80200000000400000000000000008000000000000000000000000000000000000100000000800400200000000000000000000000000101000408000000000000 -a0200000000408000000000000008150000000000000000000000000000000000101800000800400200000000000001000000000000101000408000000000000 -a0200000000408000000000000008150000000000000000000100000100000000101800000800400200000000000001000000000800101000408000001000000 -a0200000000408000000000000008150000000000000000000100000100000000105800000800400200000000000001000000000800101000408000001000000 +a0200000000408000000000000008050000000000000000000001020000000000101000000800400200000000000001000000000000101000408000000000000 +a0240000000408000000000000008850000000000000000000001020000000000101000000800400200000000000001000200000020101000408000000000000 +a0240000000408000000000000008850000000000000000000001020000000000101000000800400200000000000001000200000020101000408000000000000 1492 [Cl-].O1C2(CCCCC2)OCC1C1[NH2+]CCCC1 -000000000080000000000000001000000000000000000000000000051000210000900000000000000000020000000a0000000000000000000000000000000000 -040000000080010080400000001000120080000000000000000000051000610000900000000240000000020000800a4000000000000000020000000000000000 -840000004280012080400000009004120080000000000000000000051000610000900000080240000000020000880a4440000000000000020000000000000080 -840000004280012080400001009004120080000000001000000000051080610000900000080242000000020000880a4440000000000000020000000000000080 +00002000008000000000000000110000000000000000000000000005000010000090000000000000000402000000000000000000000000000800000000000000 +0100200000800000a000000004110012000000000800100000000005000450000090000000000000000502000000040000000040000000020800000000000000 +0101200040800001a000000004110012001001100800100000004005010450000090000000000000000502000000040040000040000000060800000000000000 +0101200040800001a0000000041100120010011008001000000040050304d0000090000000000000000502040100040040000040000000060800000000000000 1493 O1C(C(O)C(NCCCOC)C)COC2C1=CC=CC=2 -0000000000040000000000008000100000000a000000200000008400000041000000008000000000004000000002002080000000000004000020000000000000 -0000400000051000024020008000100000000a00000020000100840000004900000000800400000280400000800a002080000200000084000020000000000000 -0004400000051003224020009000100004000a10002020004900840000004900800000820401000280400000800a002080000200000084000020800010000000 -0004400000051003224020009008108004000a10002020004900940000004948800000820401000380400000800a002080000200000084000020820010000400 +0000a00000040000000000000000100000000200000020000000040000004000000000000000000000400000000a00208000000000000c000020000000000000 +0000a00000040000004020000000100000000200000020000100140000004200000000000000000080c00000000a0030884000000c000c000420000000000000 +0000a000000400000040200000001010003002000000600001001c0000004200000000010000050184c00000000a0030884000000c800c000420800041000000 +0000a000000400000044200040001018003002000000700001001c8000004200000000010000050185c00000000a0030884000000c800d004420800041400000 1494 [Na+].[Na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c00004000000004000000000000000000090000500009000010000080000040804090020000000000004000000000008004001000040000000000 +00002000800c00004000000004000000000040000000090000500009000010000080000040804090024000000000004000000000008004001000040000000000 1495 O=C(N(N=O)C)C(=O)N(N=O)C 00000000000000000002020000000000000000000000000000000080400000000000400000000010000000000000000000000000000000000000000000000000 00000000000000000002020000000000000000100000000000000080400000000000400000000010000000001000000000000000000400000000000000000000 -00000000000000000002020000000000000000100000000000000080400000000000400000020010000000001000000000000000000400000000000000200000 -00000000000000000002020000000000000000100000000000000080400000000010400000020010000000001000000000000000000400000000000000200000 +00000000000000000002020000000000000000100000000000000080400000000000400000020010000000001400000000000000000400000000000000000000 +00000000000000000002020000000000000000102000000000000080400000000000400000020010000000001400000000000000000400000000000000000000 1496 [Si](=O)=O 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000004010000000 @@ -8976,34 +8976,34 @@ O=C(N(N=O)C)C(=O)N(N=O)C 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000004010000000 1497 O=C(N[C@@H](CCC(=O)C1N=N1)C(O)=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CCC(=O)C1N=N1 -80000000048000000000000000000002000001000000010000000002800000000000000000000010000000010000200000400000020004000000000000000000 -80010000048000000000000000000002000003000000010000100202800200800000000000800010022000010000202000400100024004000000c00000020000 -80010040048000002000000000000002000003000000010008108202800240803000000000800010022000010000202000400108824004000008c00000066800 -800100400480000020000a000010000200000300200001000810920284024080340000000080001002200001000020200040010882400410000ac02000066840 +00000000040010000000000000000002000000000000000000000008800010000000000000000010000000002000200000400000100004000000040000000000 +00000100840c10000000004000000002022000000000000004000028900010000000020000800010000000002000200010400200100004000000040040000200 +80000100840c10000000004008000022062000000000a000040000289000302000000200008000100002000020002c0410c00200101004000000040040000200 +80000101840c10000004004008000022072000200008a010040080289000302000000200008000104002000020003c0410c00200101004000000040040000200 1498 S(SCCCCCCCC)(=O)(=O)CCCCCCCC 00004000000000000000040000008000000000000010000000000000000040040400010000000000000000000000000000000000000000000000000000000000 00004000004000000000040080008000000000000010000000100000080060040400010000000000800004000200000000000000000000000000000004000000 -00004000004000020000040080009000000000000018000000900008080460040400010400020000880004000200000000000000000000000000000004001100 -80024000004000020000040080009004000800000018000000980008081460840400010400020020880004000200000040004000000000000020000004001100 +00004000004000020000040080209000000000000010000000900008080060040400014400020000800004000200000000020000000000000000000004000100 +00024000004000020000040080a09001000000002010000000d80008084060040404014400022000800004000200000000020000200000002000000004000100 1499 N(C(CCCCC)C)(CC#C)C -01000000000000000000020000000000000002000010000000000000000140000000010000000000000010010000000000800000000000000100000000000000 -03000400010000000000020000000000000002000010000000000000010160000000010000000010000010010200000000800000000000000900000000000000 -03000400010100000000020000000400000002000010000000000000010168000000010400000010000010010200000000800000000000004900000010000000 -03000400010100000000020000000400000082000010000000000000010168000000010400000010000010010200000080800000000000004900000010000000 +01000000000000400000020000000000000002000010000000000008000040000004010000000000000010000000000000000000000000000100000000000000 +0100000000800040000002000000000000000200001000000000000800006000000c010000100080000010000200000000000000010000000100000000000200 +0100000040800050000002000000000000000200001000000008000c00106000000c010000100080000010000200000000000000010000000100000001000200 +0100100040800050000002000000000000000200001000000008000c00106000000c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lC1NC(Cl)=NC=1Cl 00000000000000000000000000000000000000000000400000000000001000000000000000000000000000000000000000000000000000000102000040008000 -00000000000000080000000000000400000000000000400000000000001000000000000000040000200000000000200000000000000000000102000040008000 -00000000000000080000000000000400000000000000400000000000001000000000000000040000200000000000200000000000000000000102002040008000 -00000000000000080000000000000400000000000000400000000000001000000000000000040000200000000000200000000000000000000102002040008000 +00000000000000080000000000000400000000000000400000000000001000000000000000040000200000000000000000000000000000000102000040008010 +00000000000000080000000000000400000000000000400000000000001000000000000000040000200000000000000000000000000000000102000840008010 +00000000000000080000000000000400000000000000400000000000001000000000000000040000200000000000000000000000000000000102000840008010 1502 Cl.Cl.N(NCC)CC 00000000000000000000000000000000000000000214000000000000000000000000000000000000000000000000000000000000000000000000000000000100 @@ -9012,16 +9012,16 @@ Cl.Cl.N(NCC)CC 00000000000000000000000000000000000008000214000000000000000000000000000000000000000000000000000000400000000000000000000000200100 1503 ClC1=C(SCC(O)=O)C=CC(Cl)=C1 -00002000000000000000000000000000000000100000000000000000000000000000000000000010000000400000000400002080000005000008000000008000 -0000200000000000100000000000000000000010000000002000000000000000040000040000001010000040000000040000208000000500000800000000c201 -0000200000000000100000000000000000000010000000002000100000400000040000050000001010000040000000040000208000000522000800000000c201 -0000200000000008100000000000000001000410000000002000100000400000040000050000001010000040000000040000208000000522000800000000c201 +00002000000000000040000000000000000000000000000000000000000000000000000000000010000000000000000400002080000005000088000000008000 +000020000000100010400000000000000000000000200000000000000000000000000004000000100000004000000004000020c0040005000088000000008200 +000020000000100010400080000000000000000000200000000000000000001000800004000000100000004008000004000020c104000520008800000000a200 +000020000000100010400080000000000000000020200000000000000000001000c00004000000100000004008000804000020c104000520008800000000a200 1504 S(=O)(CCC(C)C)CCC(C)C -00000000000000000000000000004000000002000000000000000000000000000000000040000000000000010000000000000000000000000000000000208000 -00000000000000800000000000004000000002400000000000000000000000000000000040000000000000010000000000000000000008000000000000a08000 -00000000000000800000000010004040000002400000000000000000000000000000000040000000000000010000000000000000000008000000000000a08080 -00000000000000800000000010004040000002400000000000000000000000000000040040000000000000010800000000000000000008000000000000a08080 +00000000000000000000000000004000000002000000000000000008000000000000000040000000000000000000000000100000000000000000000000200000 +80000000000040000000000000004000000002000000000000000008000800000000000040000000000000000000000000100000100000000000000000200000 +80000000000040000000000000004000020002000000000000002008000800000000000040000000000000100000000000100000100000000000000000200000 +80000000000040400000000000004000020002000000000001002008000800000000000040000000000000100000000000100000100000000000000000200000 1505 [Cd+2].[S-]C1[N+]([O-])=CC=CC=1.[S-]C1[N+]([O-])=CC=CC=1 00000000000000000000000000000000000000000000000000000002000040200000000000000001004800000002000000000000000000000000040000000000 @@ -9030,10 +9030,10 @@ S(=O)(CCC(C)C)CCC(C)C 00000000000000000000000400000080000000000000000001000002000040200001000001000001004800000003000002000000000000004000044000000000 1506 S(O)(=O)(=O)NC1CCCCC1.[Mg+2] -00000000000000000000000000108000000000000000200000000000002000000080000000010000000000000000020001000000000000000000000000000000 -00000000000000000000000000188010000000000200200010000000002000000080000000014000000000000000220001000000000000000000000000000000 -00000000000004000000000000188010000000000200200010000000002002000080000000014008000000000000220001000000010000000080000000000000 -00000000000004000000000000188010000000000200200010000000002002000080000000014008000000000000220001000000010000000080000000000000 +00000000000000000000000000108000000000000000200000000000002010000080000000010000000000000000000001000000000000000000000000000000 +00000000000000000000000004108010000008000200200000000000002010000080000000010000004000000000200001000000000000000000000000000000 +00000000000010000000000004108010000008000200200400000000002010000080000000010000004000000000600001000000000080000000004000000000 +00000000000010000000000004108010000008000200200400000000002010000080000000010000004000000000600001000000000080000000004000000000 1507 [Pb](Cl)Cl 00000000000000000000000000000000020040000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 @@ -9042,10 +9042,10 @@ S(O)(=O)(=O)NC1CCCCC1.[Mg+2] 00000000000000000000000000000000020040000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 1508 [Cl-].N1(C2C(=CC=CC=2)C(CCC2=CC=[NH+]C=C2)=C1)C -00020200000000000000000002100008000000000000000000004010010000000000000000000000005000082002000020000000000000000008000000000000 -02020200000000000010000002110008108000200000000001004210010000080000000000200000005000082002020020000000400008000009002004000000 -020222040004004000100000021100089080002000000000010042100500000a00000000002800000050000820260a00a0000000410008040009002004000040 -020222040004004000500000021100089880002000000000010042100500000a00100000002800000050000820260a00a0010000410008040009002004080440 +00020200000000000000000002100000000000000000000000004010010800000000000002000001005000002002000000000000000000000008000000000000 +000202000000000000000000021100000080000000000000810040100108008a0080001002200001005001002002020000000000400008000008000000000000 +000222040000005000000000021140000080000000000000810040100108008a0080401002200001005043002206060000008001400008000008000000000010 +00022204000000500000000002114000808000000000000081004010010800aa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r[Co]Br 00000000000000000000018000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 1517 O(CC(CCC)C)C(=O)C -00000000000000000000000000000000000002000010000000004001000000004000010000000010000000010008000000000000000000000000000000000000 -00000400000000000000000000000080000002000010002000004001020000004000010000000010000080010008000000000000000004000000000000000000 -00400400000000000000000000000080000002000010802000004001020000004000010000000010000080010008000000000000100004000000004000000000 -00400400000000000000000000000080000002000010802000004001020002004000010000000010000080010008000000000000100004000000004000000000 +00000000000000000000000000000000000002000010000000000009000000000000010000000010000004000008000000000000000000000000000000000010 +00000020000000000000000000000000001002000010000000000009000000000000210000000010000004000008000000000000000000000000020004000010 +00004020000000040000000000000000001002000010000000000009000000000040210000000010000004000008000000020000000000000000020004000010 +00004020000000040000000000000000001002000010000000000009000000000040210000000010000004000008000000020000000000000000420004000010 1518 ICl 00000000000000000000000000000000000000000000000004000000000000000000000000000000000000000000000000000000000000000000000000000000 @@ -9114,34 +9114,34 @@ S(O)([O-])(=O)=O.[NH4+] 80000000000000000000000000008000000000000000000000000000002000000000000010000000000000000000000000000000000000000000000004000000 1520 ClC1=C(OCC(OCCCCCC(C)C)=O)C=CC(Cl)=C1 -0040000000000000000000000000d000000002000000000000000000000042004000000000000410000000010000000400002000000001000008000000008000 -0240000000000000100000000000d041000022000000000020000000000042004000000400021450800000410002000400002000000001000048000000808000 -0240000000000200500400000000d04100202200000000022000000000004200c00000040002145180000041000200040000200000000300026800040080c000 -0240000000000200500400200014d04180202200000000022000000200004200c00000040002145180000043000200040000200008a00302026800040080c000 +0000000000000000000000000000d000000002000000000000000008000040000000000000000410000004000400000400002000000001000008000000008010 +8000000200000000110000000000d060000002000000008020000008004040000040000420100410800004400400000400002000000001000008000000008010 +8000000200000000110400000000d06000400200000001802000080800514100006000042010041480000540040000040000200000000100005800000000a810 +8000000200000000110400000100d06000400200200501802000080800514100006100042110041480000548040000040000200000000100405800000000a810 1521 ClC1=CC=C(C(C([N+]([O-])=O)CC)C2=CC=C(Cl)C=C2)C=C1.ClC1=CC=C(C(C([N+]([O-])=O)C)C2=CC=C(Cl)C=C2)C=C1 -00000000000000000001000000000002000002000010000000020000000004000000000000000002004000000000000000002100000000050008000000008000 -00040000000000000801000000000002000002002010000100020000200004000020000000000002004000400000100000002100420000050008200003008000 -20440000000000002801000000000802000002002010000100020000200006000020004000000002004000400000140000002110420000050088200003008000 -20440000000000002801000000000802000003002410000100020000200006000020104000000002004100400000140000102110420000050088200003008000 +00000000000000000001000000000002000002000010000000020000000004000c00000000000002004000000000000000002000000000010008000000008000 +00040000000000000001000000000002040002000110000100020000000014000c00104000000102004000400000000000282000400000010008000002008000 +0004000001000004101100000000000204000a000110200100020000000014000c00104000000102004000400000002000283000400000010018000002008000 +0004000001004004101100010000000204000a000510200100020000000014000c00104000000103004000400000002000283000400000010018000022008000 1522 OC1C=C(C(CCC)C)C=C(C)C=1 -00000000000000800000020000000000000002000210000000000000000000000000010000000000000000010100000000000100000001000400000000000000 -10000000000000880000020100000000001002000210000000000000000000000000010000000400010080110100000000000100000001000400000000000000 -10000000000000880000020100000000801002000210000000000000000002000000010000400400010880110100080000000100000001020400800000000000 -10000000000000880000020100000000a01002000210000000000002000002000000010000400400010880110100080000000100000001020400800000000000 +00000000000000800000020000000000000002000210000000000008000000000800010000000000000000000100000000000000000001000400000000000000 +00000000000000c00000020080000000000002000210000000000008000004000880010000000000000000100108400000000000000001000400000000000000 +00000000000000c00204020082000000000002000210000000000008080004000880010000001000000000100108400000000010000003000400000000000000 +00000000000000c00204020082000000000002000210000000000008080004000880010000001001000000100108400000000010000003000400000000000000 1523 ClC1C(C(O)=O)=CC(Cl)=C(Cl)C=1N 00000000000004000000000000000000000000010000100004000000000000000000000000000010000000000000000400000080000005000000000000008000 -00008000000004000000000000000040040000010000100004000020000002000000000000000010000004000000020400000080000005000000000000008000 -00008000000004400000000000100040040000010000120004000020000002000000000000000010000004101000020400000080000005000000020000008000 -00008000000004400000000000100040040000010000120004000020000002000000000000000010000004101000420400000080000005000000020000008000 +00000000000004000000000000000040040000010000100004000020000002000000000000000010000004000000020400000080000005000400000000008000 +00000000020004400000000000008040040000010000120004000020000002008000000000000010000004001000020400000080000005000400000000008000 +00000000020004400000000000008040040000010000120005000020000002008000000000000010000004001000020400000080000005000400000000008000 1524 ClC1=C2C=CC=NC2=C2OC(=NC2=C1)C(OC)=O -00410080000400000010000008000000000000000000000000000000001001006000000000010010000000000002000400000000000001000008000000009000 -00410080000400000010010008000000000000000013002200000000001401206000000000014030000000000002100400000400010001004008000000009000 -00410280000400008050010008000000000040000013022200000010001401206010000000014030000040000002102440000420010001004008000000809000 -08410280000402008050010008000000000840000813022200000010001401206010000000014130020040080002102440000420010001004008000004809000 +00080000000400000000000000000000000000000000000000000000001001006000000000010010800004000202000400000000020005000008000000008000 +200801800004000000000100000000000000000000000000000020000014010170000004000140108000040102a2024400000000020005000008000000008000 +200801840004000000000100800000000000000080000000000020010234010170000004000140108020044302a2024400000000060005000008080001088000 +200801840404000000000100800020000000000080000000000020010234010170000104000140108020044302a2074400080000060005800008080001088000 1525 [Si](O[Si](C)(C)C)(C)(C)C 00000000000000000000000000000000000000000000000000000010000000001000000000000000000000000000000000000000000000000000000004000000 @@ -9150,16 +9150,16 @@ ClC1=C2C=CC=NC2=C2OC(=NC2=C1)C(OC)=O 00000000000000000000000000040000000000000000000000000010008000001000000000000000000000000000000000000000000000000000000004000000 1526 O=C(N1C(C(=O)NC(CCC/N=C(/N)\N)C(O)=O)CCC1)C(NC(=O)C(N)C(O)C)CCCCN -80000000040000100000000002000002000002000001200000000100000040000480000004100012000000010000220080000000020004800000000000400000 -820000000400001000000000020002020000030000812000000011000100400014c0000005100012140000010800220080000100020004808104001080420000 -820000010600001401000000020002070060030000812000010011000140408814c0000005100012940004010801220088010100022004808104001080420000 -c20000014620001409000000020202070060030000812000010011000140408914c0000005100812940004090801221088010100022004808104403080428082 +00000000040010100000000000000002100002000001300000000188000052000080000000100012000000000000200080000000000004000000000000400000 +008004000400101000000800000002021800020000113000180001880000528010c0020001100012000000000880201080001200000004000000000000401200 +009004000c0010100000080000000302180002000015300019000188000452a090c002000310081200040000088024108000120000800400000110000c505200 +009004000c0010100000080000000f021a0002000015301099000188000552a090c00200031008520004000008822c108000130000824400000110000e505200 1527 FCC(=O)N(C(CO)C)C1=CC2C(=CC=CC=2)C=C1 -01000000000000000000000000000040000002000000000000080000000000001000000000000010005000000002002000000004008001000028000000000000 -01000400002001000000004000000040000002000000000001080000000000021004000000000010005000080002006000000204018001800028000000000000 -0100040000200100000000400000004008010200000000000108000000000002100400000000001000500008010280600000020403a001800828001000000007 -0140040000200100000000400000004008010200000000000108000000000002100400000000001000500008010280600000020403a001800c28001002000107 +01000000400000000000000000000000000012000000000000000000000000001000000000000010004200000002002000000004008001000028000000000000 +01000000400200000000000100000000000012000440000001000000000004021000000000000010004200000082006000000064008001200028200000000000 +11002000400202000100000102010000000012002440000001000040000004021000000000800010004200091082006000000064008001200028200000000000 +11002000400222000100040102010000100012002440000001000040000004021008000000800010004200091082006000000064008001200028200000000000 1528 Cl[SiH](Cl)Cl 00000000000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000000004000000000000000000000000 @@ -9180,28 +9180,28 @@ S(O)(O)(=O)=O.NN 00004000000000040000000000008000000000000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000 1531 N(/CC(C)=C)=C(\N)/N -00000008040000000080000000000000000002000000000000000000000000000000000000100002000000000000400000000000000000000000000000000000 -00000008040000000080000000000200004002000000000000000000000000000000000000100002000000000000400000000020000000000000000000000000 -00002008040000000080000000000200004002000000000000000000000000000000000000100002000000000000400000000020000000000000000000000000 -00002008040000000080000000000200004002000000000000000000000000000000000000100002000000000000400000000020000000000000000000000000 +00000008040000000000000000000000000002000000000000000000000000000000000000100002000000000000400000000000080000000000000000000000 +00000008044000000000000000000200000002000000080000000000000000000000000000100002000000000000400000000000080000000000000002000000 +00000008044000000002000000000200000002000000080000000000000000000000000000100002000000000000400000000000080000000000000002000000 +00000008044000000002000000000200000002000000080000000000000000000000000000100002000000000000400000000000080000000000000002000000 1532 S(CCCCCCCCCCCC)CCSCCCCCCCCCCCC 00000000000000000000000000000000000000000010000000000000000040000400010000000000000000000000000000000000000000000000000200000000 00000000000000000000080000000000010000000010000000000000000060000420010000000000800004000200000000000000000000000000000200000000 -00000080000000000000080000000000010000000010000000c00008000460000420010800020000800004000200000200000000000000000000000200000000 -00000080000000008000080000000000010000000110000000c00008001460800420010800020000800044400204000200000000000000000000000200000000 +00000080000000000000080000200000010800000010000000c00008000060000420010800020000800004000200000000000000000000000000000200000000 +00000080000000008000080000200000010800000010000000c00008000060100420010800020000800044400204000000001000000000000080000200000040 1533 O(C(=O)C1C(C2=CC=CC=C2)C(C(OCCC[N+](C)(C)C)=O)C1C1=CC=CC=C1)CCC[N+](C)(C)C -0000000000000000000000000000100000000000000000400000000000004000400000000000001000c000000002000000000000004000400008000000001000 -0010000000800000000000400000100000000900002002400100000000004002400000000000001000c000200802000000200000004000400048000000001000 -0012000000800000008112410000300000000901002002400100000000004002400000000000001000c001204802000000200000004001400048000000001000 -0012004000800000008112410000300000000901002002400100000000004022500000000000001000c201204802000000200010004001400048400000001000 +00000004000000000000000000001000000000000000004000000000004040000000000000000010004004000002000000000000004000400008000000001000 +00000006008000201000004000001000000000200020004001010080004040004000000000100010004004000002000000000000004100400008000000001000 +0000400600800030108000400000100000000820202000400101408000404000400000000c100010004004000002000000000000004100480008000000001040 +0000400600800030108000410000100000000820202000400101408020404000400410000c100010004004000002000000000080004100480008001000001040 1534 S(C1C2=C(C(SC)=CC=C2)C=CC=1)C -00000000000000000000000008000000000000000000000100400000000000000000000000000000004000000022000000000000000000000008000000000000 -00010000000000000000000008000020000000000000000100400008000000000000000004000000004000000022000000000000010000000008000000000000 -00010000000000000000000008000020000000000004000100400008000000000000000006000000104000000022000000000000010000000008000040000000 -00010000000010000000000008000020000000000004000100400008000000000000000006000000104000000822000000000000010000000008000040000000 +00080010000000000000000000000000000000000000000100000000000000000000000000000000004000000022000000000000000000000008000000000000 +000800b00000000000000000000000000000040000000001000000000000000000000000040000000040000000a2000000000000000000000008000000000000 +000800b00000000000000000000000000000040000000001010000000000000000000000040000000144000000a2000000000000080000000008000000000004 +000800b00000000020000000000000000000040000000001010000000000000000000000040000000144000000a2000000000000080000000008000000000004 1535 [Ca+2].S([O-])([O-])(=O)=O.O.O 80000000000000000000000000008000000000008000000000000000000000000000000000000000000000000800000000000000000000000000000000000000 @@ -9210,40 +9210,40 @@ S(C1C2=C(C(SC)=CC=C2)C=CC=1)C 80000000000000000000000000008000000000008000000000000000000000000000000000000000000000000800000000000000000000000000000000000000 1536 C(CCCCCCCCC)(CCCCC)C -00000000000000000000000000000000000002000010000000000001000040000000010000000000000000010000000000000000000000000000000000000000 -02000000000000000000000000000000000002000010000000000001000062000000010000000000800000010200000000000000000000000000000000000001 -02000001000000000000000000000000000012000010000000800001000462000000010000030000800000010200000000000000000000040000400010000001 -0200000100080040000000000000040400001200001000001080000100046a800000010000030000800000010200000200008000000000040000400010000001 +00000000000000000000000000000000000002000010000000000009000040000000010000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000002000010040000000009000060000000010000100000800000000200000000000000000000000001000000000000 +00040000400000000000000000200000000002000010040000800009000060000000010002120200800000000200000000008000000100000001000000000000 +00040001450080000000000000200010000002000010040000c00009000060100000010002120200800000000200000000008000000100000001000000010000 1537 O[C@]12C(=O)C3[C@@H](CC4C(C=3O)=C(O)C=CC=4N(C)C)C[C@H]1[C@H](N(C)C)C(=O)C(=C(O)N)C2=O -000000000400000040000a00000000000000000000002200200000040000080000000000001000002010c000480000000000100a000104000408000000004000 -000000200401000040000a0000000000040000000000260030000004002208100000000a001000002010c080481000000000100b025104400409000040004140 -000480200401000240000a0000000001040004000040260031000004802208100000010a101008002050c080481002420000100b425104400c29000040004140 -000480200401000240000a80000000014e0004000040260031000004802a88102000090a101008002054c180489002420002100b42510c400c29000040004148 +000000000400000000000a00000000020000000004002000200000040000080000000000000000102010c000480000000000100a000104000408000000004000 +000800800400000000000a00000000020000000004002010302040040022080000000048000002102010c000480000000000100a00310400040a0002c0804140 +000800800408040002004a000201004200000000040020703020500400220800000000480000021a2050c000480002000000104a003104000c2a0002c0804140 +00080084040804000a004a00020100420008000004002070b020500400221804000000484000021a2051c000c84402000000104e00b104008c2a0002c0804140 1538 N(C(C1=CC=CC=C1)C)CC -0000010000000000000000000000000000000a000210000000000000000000000000000000000000004000000002000000000100000000000008000000000000 -0000010000000000000000400000000000800a000218000001000000000000400000000000000080004000000002000000000120040000000008000000000000 -0000010000000000008000400008000000800a0006180000090000000000004000000000000000800040000010020000000001a0040000000008000000000000 -0000010000000000008000400008000000800a0006180000090000000000004000000000000000800040400010020000000001a0040000000008000000000000 +00008000000000000000000000000000000002000210000000000000000000000800000000000000004000000002000000100000000000000008000000000000 +0000880001000000000c006000000000000002000210040001000000000000000800000000000000004000000002000000100000000000000008000000000000 +0000880001000000008c006000000000000002000210040001001000080000000800000000000400004000000002000000900000000000000008000001000000 +0000880001000000208c006000000000000002000210040001001000080000000800000000000400004000000002000000900000000000000008000001000000 1539 ClC(Cl)C[C@H](N)C(O)=O -00000000040000000000000000000000000002000000000000000002000000000000000000000050000000000000200000000000000004000000000080000000 -00000000040000000000000000000000000002000000000000000002000200000000400000000050001000000000200000000000000004000000200080000000 -00000000040000000000000000000000000002000000000000000002000200000000400000000050001000000000200000000002000004000000200080000000 -00000000040000000000000000000000000002000000000000000002000200000000400000000050001000000000200000000002000004000000200080000000 +00000000040000000000000000000000000002000000000000000000000000000000000000000050000000000000200000000000000004000000040080000000 +00000000840000000000000000000000000002000000000000080000000000000000400000000050000000000000200000000200000004000000040080000000 +00000000840000000000000000000000000002000000000000080000000000000000400080000050000000000000200000000200000004000000040080000000 +00000000840000000000000000000000000002000000000000080000000000000000400080000050000000000000200000000200000004000000040080000000 1540 O[C@@H]1C2(CCC3C(C2CC1)CC[C@@H]1C3(CCC(=O)[C@H]1C)C)C -00000000001000000000000000000000800000000402001000000004000000000004000000000000041000004000020000000000000100000400000200000080 -0000001000106000040010400100900880000000040200100400000400000c200004000000000000041000004000020000000400000100000402000200000280 -0000001000106080040810440101902882000000040240181400000400004c240404000020000000051000004000020000000c000001020004020002000002c0 -0000081020106080040810444101902882000000048240181400000400004c240404000020000000051000404000020000100c010001021004020082000002c0 +00000000001000000000000000000000800000000400000000000004000010001004000000000000001000004000000000000000800100000400000000000000 +00000000001000405000040000002000800000000400800000000004000010001004000000000000011002004c00000000100400800100000c00008000000000 +0000000100100240500004000000200080000000040080000000000400001802140400200002000001300200ec00000000305400800900000c00808000080002 +0000000100100240500005000000200080000001040280200000400400001812140400200002000001300220ec00000400305400800900000c00808000080002 1541 FC1CC2C(CCC3(C2CCC3OC(=O)CC)C)C2(C)C1=CC(=O)CC2 -00000000000000000000000000008022800000000012001000000004000000000000000000000010041080010000020000000880200001300000000200000000 -010000008000200404001000080880228000000000120090100800041800000000800000080000100c1080210400020000000881202001300000000200000000 -81004000800020040420100008088022900081080012009030080004180480000080000a080000100c1082212400022000000881302001300008002210000000 -8100400080002004042410000808802290088108001200b0300900041804800000a0800a084000100c1082212400026000000881302001700048002210010000 +00000000000000000000000000008022800000000010000000000004000010001000000000000010001080014000000000000880200101200000000000000000 +0080000000000000400004000000a022800000020010020000000004040010001000008008000011211080214400000000100880202101201000010000000000 +0080001000000000400014084200a022822028070c90020000000004040010001020008008000031211284214400000000100880202101201000010000000000 +0080009000000004400014095200a022822028078c900a8000000004040010001020208008000031211284214400020002104880202101205000012000000000 1542 [Au+].S([S-])([O-])(=O)=O.S([S-])([O-])(=O)=O.[Na+].[Na+].[Na+] 80000000000900000000000000008000000000000000000000000000000000000000000000000008000000000000000000000000000000000000000000000000 @@ -9252,34 +9252,34 @@ FC1CC2C(CCC3(C2CCC3OC(=O)CC)C)C2(C)C1=CC(=O)CC2 80000000000900000000000000008000000000000000000000000000000000000000000000000008000000000000000000000000000000000000000000000000 1543 ClC(C1OC(C)CO1)CCl -040000000000000000000000000020000000000004000000000000000000010000000000000000000000000000000000000000000000000000a0000080010001 -040000000000080400000100000020000004000804000000000000000000010000000000000000000000000000000000000000000000200000a0002080010001 -040000000000080400000100000020000004000804000000000000000000010000000000000000080000000420000000000000000000200000a0002080011001 -040000000000080400000100000020000004000804000000000000000000010000000000000000080000000420000000000000000000200000a0002080011001 +040020000002000000000000000000000000000004000000000000000000000000000000000000000000000000080000000000008000000000a0000080010000 +0400200010020000000000000008000000000000040000000000001000000000000a0000000000000000000000080000000000008020000040a0000080010000 +0c00200010020000000000000008000200000002040000000000001000000000000a0000000000000000000000080000000000008020000040a0000080010000 +0c00200010020000000000000008000200000002040000000000001000000000000a0000000000000000000000080000000000008020000040a0000080010000 1544 FC(F)(F)C1=CC2C3N(CC(=O)N(C)C=2C=C1)CCC1C3=CC=CC=1 -00000100000002000000000002000000000000000002000000800000800000200400000000000008405000002202080800001000000001000008000000000000 -00002100040002000002000002000000000000000002000001800008800020200400800000000018445602002202080800899000000201800008000000000000 -00202100040002040042000002008000000511000002000081800008800020200c00810000000018445602002222080800899021004201800008000000000800 -00202100040022040042000002008000000511000102000081800088800120220c00c100000000184456020422220808008bb021004201800008002000000800 +00000100000002000000000012000000000000800000100000001000800010200000000000000001005040002202000800000000000001000008000000000000 +00000100000002200000000012000200082000800000100001001080c00010202000800000000011045440402202000820000000000001800008002020800000 +0000010000102220000000001200020a0c2000860000120001001080c20010a22000800000000011045440402222420820000000000003800008002029800880 +8080010000102220000208009300020a1c2000860400120001001080c21010a22000800000000013145440442222420820000000000003800008002029800880 1545 O(C1=C(OC)C=C(C=CC(=O)NC2=CC=CC=C2)C=C1OC)C -0000020000040000000000000200001000000000000000000000000000000000010000000000041000400000000200000000002040000500010c000000000000 -4200020100040008004000400200001000200000040800000110000002000000010008000000041000400000004200100000002040000520010c000000000000 -420002010004080800c000400210011000200000040800000110000002000000010308000000441000400000004200302000402040000520010c000000000801 -420002010004080800c00040021001100020c000540800000150000022000000010308000000441000420000004200302000402040000520010c000000010801 +0000020000040000000000000000000000000000000000000000000000000000010000000000041000400000000200000000102040800500010c000000000000 +0000020100040000004000400000000000000000000000000100000202000000410008000000041000400000004200108000102450800520010c004000000002 +000002211004000000c00040010800000000000000000800010000020200000041000c000000041000400000004201308008102c50800520010c044000400003 +402002211404000000c00040010800000000000000000800010000020208000041000c000000241000400000204201308009102c50c00520010c044000400003 1546 Br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c000008000000 -0000008080000000000000400000800000000000200000002100004000000000040000000080000000400000800200000000000000000000000c000008000000 -0880008080000000008000404000800000000000200000002100004000000004040000000080000000400000800200000000000000000800000c000008000000 -0880008080000000008000404000800000000000200000002100004000000004040000000080000000400000800200002000000000000800000c000008000000 +0000000000000000000000000000800000000000000010000000000000000000000000000080000000400000000200000000000000000000000c000008000000 +0000008000000000000000400000800000000000200010002100004080000000000080000080000000400000000200000000000000000000000c000008000000 +0800008100000000008000404000800000000000200010002120004080000004000080000080000000400000000200000000000000000000000c000008000000 +0800008100000000008000404080800000000000200010002120004080000004000080000080000000400000000200000000000000000000000c000008000000 1548 [Ba+2].[Cl-].[Cl-].O.O 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000800000000000000000000000000000000000000 @@ -9288,112 +9288,112 @@ S(=O)(=O)(N1CC1)C1=CC=CC=C1 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000800000000000000000000000000000000000000 1549 OC(=O)C([O-])=O.OC(=O)C([O-])=O.[NH2+]1C(CC[NH2+]CC(C2C3C(=CC=CC=3)C=CC=2)CC=C)CCC1 -00000000000044000000000040020040000000080020000000100000110008000090000000000010084020010002020000008000000004000008000000000400 -04000000002044000000000061020040008808180020008001100000110408000090008004000850084020010002020082008000020004000008000020000400 -040040040030c4000000800061020c4000880818002004800110000011040900009000c004000850184020010182020082008000020004000009000030000400 -040040040030c4080020800061020c4000882818002004800110000011040900009000c00500085018402005018202008200c000068004400009000030000400 +00000800400044000000000000030000000000080020080000100000011018000090000000000010004000000002000010008000000004000008000000000400 +0000080040044400000008000413000c0082000800200800091000000110180000b400000400001000414218000200001000800a020004000008200000000400 +2000080440044400400208001413000c0082000800200880099800400110180408b400000482001100414218000200001000800a020004000008200000802404 +2000080448044400400208001413000c80820008002008a0099800400110180608b440080482001100414218000200001000800a020805000008200000802404 1550 O1N=C(C2C=CC=NC=2)N=C1C -000000000000000000000000000008400000000012000000000000c0001000000000000000010000000000000002000000000000200000000028000000000000 -000000004000008000000100000008400010100012000000000010c0001000000000000010010040000000000002000000010000200000000028000200008000 -000000004400808000000100000008400010110012000000000010c0001800001020020010010040000000000002000000010000200000000028000200008000 -000000004400808000000100000008400010110012000000000010c0001800001020020010010040000000000002000000010000200000100028000200008000 +00000000400008000000000000000800000000001200000000000080001000000000000001010000000000000002000000000000200000000008000000000000 +00000000400008000000010000040800040010001220001000001080101000000020001001010000000000000002000000000000200000000088000000000000 +00000000400008000000010000040800040010001220001400001080101008000020061011010000000000040002000000000000280000000088000000000000 +00000000400008000000010000040800040010001220001400001480101008000020061011010000000000040002000000000000280000000088000000000000 1551 S(C1=CC=C(C)C=C1)C(=O)C1=CC=CC=C1 -00000000000000800000000001000200000000000200000000000000000000000000000000000010004000000003000000000000000000020008000000000000 -00820000010000800000014001000200000000000200000001000000000000000040000004000010004000010003000000800000004000028008000000000000 -00820000010001800080014001000200040000000200000001000000000000020040040114000110004000010003000000820000004000028008000080000000 -00820000010001801080014021000200040000400200000001000000000000020040040114000110004000410003000000820000004004028008000080000000 +00000000000000880000000000000000000000000200000000000000000000000000000000000010004000000003000000000000000000820008000000000000 +00000000010000880000014000000000000000000200001001000000008040040040000004000010004000000003000000800000000000820008000000040000 +00000000010001880280014800000000000000002280001001400000008040040050040004000010004000000003000000800000000000820008000080040000 +00000000050001880380014800000004000000002280001001500000008040040050040004000010004000000003000000800000000000820808000080040000 1552 ClC1C(CC(N)(C)C)=CC=CC=1 -80000000000000000000000000008000000000000000000000400000000000000000000000000000004000080002000000000000000001000020000000008000 -80000000000000000100000000008020000000000000000001400000000000000004000020000000004000080402000000000000000001000020000000088000 -80000000000000200100000000008920000000000000000001400000000000000004000020000040004000080402000000000200000001000024000000088000 -80000000000000200100000000008920000000000000000001400000000000000004000020000040004000080402000000000200000001000024000000088000 +80000000000000000000000000008000000000000000000000400000000000000000000000000001004000000002000000000000000001000020000000008000 +80000000000000000000000000008120000000000000000003400000800000000000000000000001004000010002000000000000000001000060000000008000 +800000000000002000000000000081200000001000000400034000008000000000000000000000010040000100020040000000000000011000e0000000008000 +800000000000002000000000000081200000001000000400034000008000000000000000000000010040000100020040000000000000011000e0000000008000 1553 [Cl-].O1C(C(O)C[NH2+]CCCOC)COC2C1=CC=CC=2 -00000000000400000000000080121000000000000000000000018000000049000000008000000000004020000002000080000000000004000020000000000000 -0000480000040000004000008012100000080000000000000101800000004900000000800001000080402000802a000080000200000086000020800000000000 -0080484000040400204000008012100004880010000000000901800020004900800000800001002080402000a02a000080000200000086000020800210000000 -008048c000040400204008008012100004880410000000008901800020004900800004800001002080402400a02a000080000200000086000024800210880000 +0000200000040000000000000012100000000000000000000000000000004800000000000000000000400000000a04009000000000000c000020000000000000 +0000200000240000004000000412100000000000000000000100100000004800010000200000000080c00000002a44109040000004000c000020000000000000 +0080200000240000004400800412101008200000000000000100180000004800010040210000000180c40000002a44119040000004000c000028000080000000 +0080608000240016004400800412101008200000400000000100180000004800012040210000000190c40000002a44119040000004000c000028000080000000 1554 O=C(N)C1C2C(=CC=CC=2)C=CC2C1=CC=CC=2 -00000100240000000000000000000040000000000000000000000000000000000000000000000010004000000002000000000000000100000008000000000000 -00000180242000000000000000000040000001000000000001000000000000000000000020000010004000000002000000020000010100800008000000000000 -10000180242000000020000000000040000001000000000001000000000000000000000020000010004000000122000200020000010340800008000800000000 -10000180242240000020000000000040000001000000000001000000000000000008000020000010004000000122000200020000050340800008000800000000 +00000100640000000000000000000000000000000000000000000000000000000000000000000010004000000002000000000000000100000008000000000000 +00000100640000000000000080000000000000000000000001000002000000000000000000000010004000000082000000020000000100800008200800000000 +000001006400000000000000800000000000000010000000010000020000080000000000008000100040000000a2010002020001000100800408200800000000 +000001006400000000000000800000000100000010000000010000020000080000000000008004102040000000a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b5060020200001000010140482000030e000004010000000000004006080002680083000004800240000108001001200000 +01000000000000000000000000000100000002080110000000004000000000000000010000000001004000000402000000000000008000000008000000000010 +010200001000040000000040000001002000020c0112000801004000800000010010010800000001004000400402000000000000008000000109000000000010 +010200001000040100800040000021002000421d011200080100400080024001003801080000000100400048040a000001000000008800004109000000010010 +010200001100040100800040000021002000421d011200080100400080025001003801080000000120400048040a00000120400010880000410d100000010010 1556 N1C(CCCCCCCC)=NCC1 -00000000000000000000000000000008000000000010000000400000004040000000010000000000000004000000000000000000000000000000000010000000 -00000000000000000400002000000008000000000010002000500000004060000000010000000000800024000200000010000000000000000000000014000000 -00000800000000000400142000000008000000000010002000d00001004468000000010000020000808024000200000010000000000000000000000014000000 -00000800000000000400142001000008000000040010002000d00001004468800000010002020004808024000200000010000000000000000000000014000000 +00000000000001000000000000000000000000000010000000400000004840000000010000000000000004000000000000000000000000000000000000000000 +00000000000001000080000400000010000000000010000000400000404860000000010000000010800004000200000000000000010000000000000004000000 +20080000000001000080100400200810000000080010000000c00000404860000000010000020010800004000200000000000000010000000000000004000000 +20080000000001000080100400200810000000081010000000c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a84004000000000000000040212004001000004800000000000100400000010004040006002008000000000000008088118004000000010 +0000c002080000000000000000000000000000000210000000000000000000000000000000000010004000002002000000000000000008000108000000000000 +0000c802080000000000004000000000004000000290000001000004000000100000100000000010014000002002000000000800000008000108000080000000 +0000c802080000000080004000000000005000040290000001000004008000100000100010000410014001002002000000000800000008000108000080000008 +2000c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a001040000000 -0c00002000001104000810000810405010040904800000901004001402000200408000040090410822004004000202004002004088102801040a001040000200 +00080000800000000000000000100010000000000000001000000004000010000080004000000000200000000000000000000000000000000408000000000000 +20080000900000001000000004100010100008000000001000000004000010000480004000000000202010002004000000100000000000000408020040000000 +20080000900010001800000084102052100008000000011040000004000010040480104000000000202010006404000008902000000000001408024040000000 +200800089000100018000000841020d210000c000000091040004004000050040480104100000001212010006404200008902000080000001408064040000000 1559 N(C1C2CC3CC(CC1C3)C2)C -00000000000000000000000000080000000000000000002000000000000000000000000000000000000080000000800000010000000000002000000000000000 -00200200000000000000000000080000000000010000002000000000000000000000000004000000000080000000800000010002000000002001000000000000 -00200200200000000000010000080000000000010000002000000000080100000000000004000000000080000000800000010002010000002001000000000000 -00200200200000000000010000080000000000010000002000000000080100000000000004200000000080000000800000010002010000002001000000000000 +00000000040000000000000000080000000000000400002000000000000000000000000000000000000080000000000000000000000000002000000000000000 +0000020004200000000000000008000000000000040000200000000000000000000100000400040000008000000000000000000000000000a000000000000000 +0000020004240000000001000008000000000000040000200100800000000001000100000400040000008000000000000000000000000000a000000000000000 +0000020004260000000001000008000000000000040000200100800000000001000100000400040000008000000000000000000000000000a000000000000000 1560 S1C(C2=CC=CC=C2)C(=O)N(CCCN(C)C)C2C1=CC=CC=2 -00000000000000040000020000000800000000000000000200001000000140000000000000000000005000000002000000000000004000000028000000100400 -00002000000000040000024000050800008001000000000309001000000160880000080400000000005000204002000000000004004000000028000000100400 -000020010000000400800250000d0800008001000009000309001008000560880080080400000000005002204006100000000004004000000038002000300400 -000020010000000402a00250000d0800008001100009000309001008000560880080084400000040005202204006100000000024004000000038002000300400 +00000008000000060000020000000800000000080008000000000000004040000000008000000000005000000002000000000000000000000008000000000400 +00000008000000260200024000000880000000280008002021000000004040080008008004000000005000001002000000100000004000000008800000020400 +0000000800000026028002410200088000000028240c006021000000804040080028008004000000005000001006000002100000024020000018800040820440 +0000000802080026028002410600088020000028240c406021000000804048081428008004000000005000001006000002100000024020000018800040820440 1561 [Cl-].[NH+](CCCC1C2C(=CC=CC=2)CCC2C1=CC=CC=2)(C)C -01000100000000000000000000100000004000000002000000000000000040000000000000000000484000000002000000000000000000000080010000000000 -01000100000000000000000000100020004000000002000001000000000062000008000000080000484000000002040000800000000000800280210000000000 -011001000000000000000040001000200048010000020000810000000000620000080080000800004840000000220c0010800000000010800280210000010000 -011009000000000010000040001000200048010000020008810000000200620000080080400800004840000000220c0010800000000010800280210000014000 +00000140000000000000000000100000004000000000000000000001001050000000000000000000004040000002000000000000000000000080000000000000 +08000140000000000000000080100000004000800000020001000001001050002008800000000000004040000002400000000000000000800080002000000000 +08000140800001000000100080100000044000800000020001200001001050006008800000000000004040000022400000080080000000800080002008000040 +08000140800001010000100080100000044000800000020001200001101050006008800000000000004040000422401000080080000000808080002108000040 1562 [Cl-].O=C1N(C)C2C(=CC=CC=2)C1(CCC[NH+](C)C)C1=CC=CC=C1 -01000000000000000000000002100000004000000010000000040200100040000000000000000000005001000202000000000000000000000088000000000000 -010000400000a00000000040021000220040000000100000810442001000c0880100000000080000005001000202010000000000000000000088000800000000 -050800400004a00000888040021000220040000000100001810462001004c0880500008000080000005001000206010000000080000000000088400800002000 -050800400004a00000c88040021000220040000020100001810462041004c0880500008000082100005003000206010000000080000000000088400800002000 +00000000000000000000000002100000004000000010000000040201000040000000000000000000005001100202000000000000000000000088000000000000 +081000000000800000000040821000020040000000100200010442010000c4880000000000000080005001100212000000000000000000000088000100000000 +081000000004800100808040821000020040000000104201010442010000c4880140002000401080005001104256000000000000000000000088000100100000 +081000001104800100808040821000020040000200104201010442010000c488014000200040128000500110425e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c3000800000000000200200040010080008000808014026000090010200818200004200005000100224100000000 +00002000000001000000000200000020000082000800000000000008000040000000004000000010002000080000200000000000000005000100000100000000 +00002200000001000000000200000020000082000800800081000008000040004080204000000010002000080000200000410000004005008100200100002500 +0000220040010110000004020000202000008200080880008100010c00004000c080204000000010002000080000200000410000004105008100210100002500 +000c220040010110000004020000302000008200080880018100014c00004000c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c001040000000010000000010001004000000040000000102000004000420000000000010 +0000000000000000000004080800800000020000001000000000002c003060000000010000100010801404000300040000000102000004000420000000000030 +0000000000010000002004080822800020020020001000000080002c003060000200010000120011801604000301040000000102000004000420000000000070 +00000000000100000020240808228400200200200010000002c0002c003060110200010000120011801604400305040001010102000004004420000000000070 1565 O1C2C(C3[C@]([C@@H](CO)[C@]2(C)C2C1CC(C=2C)C1C=COC=1)(C)C(=O)C=C[C@@]3(C)C(O)=O)C(O)=O -00000000000000004000000004040000800000000200002000000006000020000000000000508010001084000100000100000000804404002028000001000000 -00000008000000006000404004040102840010000208082600000006000021a80000000000509010001084010100000102000000804404002028001001000004 -000210080000001060204040040401039500100182080827000000060000a1a8020000000050b410001085010108000102000000804414002028011001000804 -004210480000001260204040040401839508100182480827000000060000a1a8060000000050b410041085010108010502000002805414002028013001000804 +00000000000000104000000000040000800000000200002000000006004020000000000000508010001084000100000100000000804404000828002000000000 +40000000804008106100404000040000840100000200002600000006004020000080000000508010001084010100800100200002804404001828003000000001 +4000000080c00810610040400004000084011001120000260000100600402001098000000a7880180010a4030100800100200002804404401828103000000001 +4000200084c10810e90240401004000084111001120000260400100600c02001098000000a7c80180010a4032100800910a00002804404401828103000000001 1566 OC1C(C)C(O)CC=CC=CC=CC=CC=CC=CC(=O)OC(C(C)C)C(C)C=CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C1 -0000000000100200200000000000000000000a000400000200000000000008800000000000000002001080000002022000008000000000000428000000000000 -0000000000100200200001400004080000000a008400800a0102800000000880404000004020000200108000000282a000018000400000000428000200000800 -0000220800100a00300001401004080000002a00840080ca0102800000000880404010084020080200148000000282a00041800040520884046c400200200800 -0000230880100a0430000140910408c00200aa40844080ca2102a00000000880404410084020e802003480000002a2a00049800050520884046d404600200a00 +0000000000100200200000000000000000000a000400000000000000000008000000000020000000001080000002402000008100000000000428000000000000 +0000000000102202200000440000080000000a000410800001000000000008000040000069000800003080100002c0b000008100440000000428000000000020 +0000000040102a02300000441004080100000a000410808081000000000008000242000069000900003082180002e0b00040c100c40200000428000000202060 +0000020040102a06300600449004080110040a40045080848104000000008800024220016900cd02003086180412e0b00040d100c40220000c28004000202a60 1567 [Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N.N.N.N.N.N 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000 @@ -9408,106 +9408,106 @@ OC1C(C)C(O)CC=CC=CC=CC=CC=CC=CC(=O)OC(C(C)C)C(C)C=CC(O)CC(O)CC(O)CC(O)CC(O)CC(O) 00000000000100000000020000000004000000000400408000100000800000000000000000000000000000000002000000000000002000000000000000000000 1569 S(OC1=CC(C)=C(/N=N/C2C=C(NC3=C([N+]([O-])=O)C=C(S([O-])(=O)=O)C=C3)C=CC=2)C=C1)(=O)(=O)C1=CC=C(C)C=C1.[Na+] -8000020010080080000000000000800000008000020000000002000800000000000000000080000200e000000802000000000000001101020008000000008100 -8200021010082080000001000000801002018000021000000002280883000000004190010480000202e00000080a000000001000401101220028000000008100 -820002101008a0802002010000108010020180000214000000022808830000800141940704a0000212e20400088a010490001000401301220029000100088100 -824002101008a0802006010000108010020180210214000400022808830100c00141940724a8000212e204000a8a110490001000609b21220029000100088100 +8000020010080080000000000000800000008000020000000002000800000000000001000080000200e000000002000000000000001101000008000000008100 +82000b1010083080000001000000801002008000021000008002282800000000004101010480000222e00000000a000040020000401101200028000000008100 +82000b101008b080002401000000801002008420021400008002282804080000004105010480088222e21000001a0104d0120000601301201028800000008100 +82000b101008b090002605000024801022008420021400808002282804080000004305010480088222e21800001a4104d4320000e01701201028800000008100 1570 [Y+3].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O -00002000000000000000000000000000000000000000000800500000000100000000000000800010000000000200000000000000000004000000000000000000 -00002000000000200000000000000000000000000000000800500000000110000000000048800010000000000200000000000000000004000000400400000000 -00002000000000200000000000000000800000000000000810580000000110001000000048800010000000000200000000000000000004000000400400000400 -0000200000000020000000000000000080000000000000081058000000011000100000004c800010001000000200000800000000000004000004400400000400 +00002000000000000000000000000000000000080000000800500000000000000000000000800010000000000200000000000000000004000000000000000000 +00002000000000000000000000000000000000080000000800500000000010000000000040800010000000000200000000000000008004000000000408800000 +00002000000000000400000000000000000000080000008804500000000010000000000040800010000000100200000000000000008004002000000408800000 +00002000000000000400000000000000000000080000018804500000000010000000000040800010000000100200080000000000488004002000000408800000 1571 [O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)CCC(=O)N -00000000040000000000000000000000200001000000000002020000000000000000000000000012010000000000000000000000000000000000000000000010 -00000000040002000000000000000000200001000000000002020000000000000000000000000012010000000000104000000000000000000000000000000010 -00000000040002000000000000000000200001400000000002020000000000000000000000000012010000000000104000040008000000000000000000000010 -00000000040002000000000000000000200001400000000002020000000000000000000000000012010000000000104000040008000000000000000000000010 +00000000040002000000000000000000200000000000000002020008000000000000000000000012000000000000000000000000000000000000000000000010 +00800000040002000000000000000000210000000000000002020008000000004004000000000012000000000000000000000000000000000000000000200010 +00810000040002000000000000000000210000000000000002020048000000004004000001000012000000000000000000000000000000000000000000200010 +00810000040002000000000000000000210000000000000002020048000000004004000001000012000000000000000000000000000000000000000000200010 1572 ClC1=CC=C(CNC(=O)CCNNC(=O)C2=CC=NC=C2)C=C1 -00000000000000040000000001000000008001001000200000004000800000020000000000010010004000000000000000042000000000000008000000008100 -00000020040002040000000005000000008001001004200300004000800200020011000000014030004000404000000101042080400200000008000000008100 -00000020040002142400000005000000008001001104600308204000a00200020011400000014830004000404400000101042080400200000008000000088100 -00000022040002142400000005000000008001001104604308214001a002000200914400000148300040004044000091010420c0400200100008000000088100 +00008000000000080000000000000010000000001000200000004008800000020000000000010010004000000000000000002000800000000008000000008100 +00008040060002080000100000000010010800081000200300004008800000020000000000014018004000400000000440002020c00000000008000000109100 +000080400600021810001004a0000010010800081400200300004208a00000028000000000814018004000400000002448102020c00000008008000000109120 +000080400608021810001004a00000100108000814082003a0004208a00800028000000000814018004000c00000002448102020c0000008c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a003000000100000080101040204000000001000100000000000000000000200402000000000002001000090000 +0000020010000005000000000400100000020a003000000100000080101040204000000005000100002000000000000000200402000000000002001000090000 1574 [Cl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a40000022000000220024408841110253200000800200814864010200010004008010800080001232000000004800500c14000108004101004000 +00008000000000000000000200000020000000010011200000000008800040000000010000000010000000000000000000000000000004000100000100000000 +00108000000000000002020a00000020000000010011200000800018800064000000014000108410800000000010000800000800080004000100000100000000 +00108000000000000002022b000200200000000100912000008000188000641020000d400010a410800010200110000800000804080004000180000100000002 +00108400000000000002022b000200228000000100912000008000188000641120080d500018a41280001021411001080000080408000c000184880100000002 1576 [Cl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c08020100080000200400602000000000001000008000002209000008000000001400 1577 [Si]12(O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1)CC1C3=C(C=CC=1)C=CC=C23 -00080000000000000208000000000000000000000000000020000000000020000000100000008000404000000002000000000000000200000008000000000000 -00082000000000000208000000000000001000000000200020000000400020014000100004008000404000800002000000000000000200000008400105000000 -0018300002000000420800000000000000100040000428002000000040002101400010000400810040400080000202010400000008020804000c400105000000 -0018300002000000428800000000010000100040008428202000000040002141400010400400818040400080000a02010400000008020804000c400105040000 +00080000000000000200000000000000000000000000000020000000000020000000100000008000004040000002000000000100000200000008000000000000 +80080000008000000200000010000000000000000000200020000000400020006800100004008000004040020002000000000100000a00000008400004000000 +80080000008000004200000010000000000000000004280020000000408021006800104004408100004040020422100000000100000a00401008400044000000 +800800020080001042000001100000000000000001442800200000004880210068001040044081000040400a0622100000000188000a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lC1C=C(NNC(=O)C2=CC=CC=C2)C=CC=1Cl -00000200000000000000000001000000008000000000000000000000000000000000000000000010004000000002200400040000000001000008000000008000 -00800280000000000000004005000000008000008000000001000020000000100018000000000010004000010002200400040000000001000148000000008000 -018002800000000000800240050000000080000080000000090000200400101000180101010000300040100100022004000400000000010001c8000000008000 -018002800000000000808240050000000080000080000000090000200400121000180101012000300440100100022004100400000000010801c8000000008000 +00008200000000080000000000000000000000000000000000000000000000000000000000000010004000000002000400000000800081000008000000008000 +00008280000000080000004000000000000200000000000001000020008000000000000200000010004000000002000440000000800085000148000000148000 +000082800004000a0080004000400000000200001080000001140020048000000000000300000010004000400002000448000000800085000148000000148000 +000082800004000a4080004000400000000200001080000001140020048400000000000300080010004200400002000448402000800085000148000000148000 1580 C1(CCCCCCC1)CC -00000000000000000000000000000000000200800010000000000000000000000080000000000000000000000000020000000000000000000000000000000000 -00000000000000000000000000000010000200800010000000000000000080040080000000004000200000000000020000000000000000000000000000000000 -00000000000000000000000001000010020200800010000000000000000080040080000010004020200000000000020000004000000000000000000000000000 -00020000000000000000010001000010020200800010000000000000000080040080000014004020200000000000020000004000000000000000000000000000 +00000000000000000000000000000000000200800010000000000000000010000080000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000004000010000200800010000040000000000010000080000000000000200000000000000000000000000020000000000000000000 +00000000000200000000000004000010000200800012000040000000000010000080000000000000200000000000000000004000000220000000000000000001 +00000000000200000200000004000010000200800012000040000000000010000080000004000000200000000000000000004000000220001000000000000001 1581 [O-][N+](=O)C1C2C3C4=C(C=CC=C4C=2C=CC=1)C=CC=3 -00000000000000000000000008000000000000000000000020020008010000000000000000000002004000000002000000000020000200000008000000000000 -00000000000000400000080008010000008020000000200020020008010000000000000004400002005000000002000010000020010280000008000004000000 -0000000000000040080048040801000000802000000030002002000801000106008000000440000600520000000200001000402001028000020a200004000000 -0800000000020040080048040a01000000802000000030002002000801000106008000000440000600520800000200001000402001038000020a200004000000 +00080000000000000000000000000000000000000000000020020008010000000000000000000002004000000002000000000020000200000008000000000000 +00080000000000600000080000010000008000000000200020020008010800000000000004000006005010000082000000000020000200000008000004000000 +0008000200400063000008000001000000800010000020002003004801480104000400000400000600501000008200000000002000020000000a200004000000 +80080002004000e3020008000001000000800010000020002003004801488104000400000400000600501800028200000000002080020000000a202004000000 1582 ClC1=C(NC(=O)NC2=C(Cl)C=CC(Cl)=C2)C=C(Cl)C=C1 00000000040000000000000000000000000000000000000000000000000000000000000000000010000000000000000400002000000001000108000000008000 -00000000040000002008040000020000000000000000000000000000000000002000000400000010000000400000000400002000000001000108000000008000 -00010000040400002008040000020000000040000000800000000000040000002000000400001010000000400000000401102000000001000108000000008000 -00010000040400002008040000020000000040000000800000000000040000002000000400021010000200402000000401102000000001000108000000008000 +00000000040000000008040000020000000000000000000000008000000000002000000400000010000000400000000400002000000001000108000000008000 +00000000040000100008040000021000000000040000400000008000060000002000000400001010000000400000000400102000000001000108000000008000 +00000000040010100008040000021000000000040000400000008000060000002000000400001010000080400000000400102000000001000108000004008000 1583 O1C(COC(COCC2OC2)COCC2OC2)C1 -00000020000000100000000000000000000000000000000004004000000001000000000000000000000000000010000000000000000000000080000000010000 -00000020000000100000000000010000000000000104000004004000000001040000000000000000000000000010000000000080004000000080000010010000 -00000020000200100000000000010000000000000104000004004000000005040040080000000000000000000010000000000080006000000080000010050009 -00000020100600100000000080010200000001000104800004004000000005040040080000000000000000000010000000000080006000000080000010050009 +00102020000000100000000000000000000000000000000000000000000000000000000000000000000004000018000000000000000000000000000000000010 +00102020000000100000000000000020000000000000000000000100000104000000000000000006000004000018000000000000000000200000000000000110 +0010202000000010048000010000102000000000000000100000010000010c000000000000000006080004000018000000000000000000200400000000000110 +2010202000002010048000010000102000000000000000100000010000110c000080000000000006080004200018000010000000000000200400000000000110 1584 S1(=O)(=O)CC(N(N=O)C)CC1 -00000000008000000000020200000000800010100000000000000080000000000000400000000000000000000000020008000000000000000000000000000000 -000000000080000000000202000010088000101000000000000000a0000000000000400000000000028000000004020008000000000000000000000000000000 -000000000080000000000202000010888000101000000010000000a0000008000000400000000000028000000004020008000000000000000000800000000000 -000000000080000000000202000010888000101000000010000000a0000008000000400000000000028000000004020008000000000000000000800000000000 +00000000008000000000020200000000800000100000000000000080000010000000400000000000000000000000000008000000000000000000000000000000 +00000000008000000000020200001000800000100000000000000080002010008000400080000000008000800000000008000000000080000000000000000000 +00000000008000000000024200001000800000100000000000000090002010008000400088000000008000800000000008000100000080000000000000000000 +00000000008000000000024200001000800000100000000000000090002010008000400088000000008000800000000008000100000080000000000000000000 1585 O([N+]([O-])=O)CCCCCCCCCCCC -00000000000000000000000000001000000000000010000000020000000040400000010000000002000000000000000000000000004000000000000000000000 -00000000000000000000000000001000000000000010100020020000000060400000110000000002800000000200008000000000004000000000000000000000 -00000000000000000040000000001020100000000010180020820000000460400000110000020002800000000200008000000000004000000000000000000000 -00000000000000000040000000001420100000000090180020820020000460c00000110000020002800000400200008200000000004000020000000000000000 +00000000000000000000000000001000000000000010000000020000000040400000010000000002008000000000000000000000000000000000000000000000 +00004000000000000000000000001000000000000010000020020000000060400000010001000002808000000200000010000000000000000000000000000000 +00004000000000000040000000201000000000000010000020820000000060400000010001020002808000000200000810100000000000000010000000000000 +00044000000000000040000000201000020000000010000020c20030000060500000010001020002808000400200000810100000000000000010000000000000 1586 [Pb](Cl)(CCCC)(CCCC)CCCC 10000000000000000000000000000000000000000010000000000000000040004000010000000000000000000000000000000000000000000000000000000004 @@ -9516,64 +9516,64 @@ O([N+]([O-])=O)CCCCCCCCCCCC 1008000002000000000004000000000000005000001000000000000000006800c000010000000000000000000000000000000000000000000000000000400004 1587 O(C1(C(C(C)C)CCCC1)C1C(C(C)C)=CC=CC=1)CCN(C)C -00000010000000000000020000001800000002000000000000040004000100000080000010000000004100000002020000008000000000000000000000000400 -00408010000000008000020200001802008002000200010001040424000100200080000010004000004100000002021000008800020000000000000000000400 -00408010000000008000820202001802088002002200010001540424000108200080004010004000004102008002821080008800020000000080004000200400 -00408010000000008000820202001802088002002200010001540424100108200080004011004000004102008002821082008800020000001080004000200400 +00000000000000000000020000001800000002080000000000040006000010000080000000000000004140000002000000008000000000000000000000000400 +00088000000000008200020004001802000002080210100001040026400010000080010010000000004140000802004000008000020000000000000000000400 +0008800000000000a200820004001802000002080210100001140026421010000080050011000000004142000c02004280008010020000100000000000401400 +0008800020000000a20082010400180200000208021010000114202e421010000080050011000000004142000c02004280008010020000100000000000401400 1588 O1CCN(CCCC(C2C3C(=CC=CC=3)C=CC=2)C#N)CC1 -00000000000000000000000020000040002000080000000000001000010040000400000000000000004001010002400040000000000000000008000000000400 -0000000000200000000410002000004000a0000800000000015010000100400004000000040400400040018100024084c0400000020000100008000000000400 -0001000400208000000490012000084000a0009800400400015010100100414004000000060c00400040018101024084c0400000420200100008000000000400 -0003000400208000001490012000084008a0809800400400015010100100414005008000060c004000c0018101024084c2400000420200100008000000000400 +00000000400000000000000000000000002000080008100000000008010040000000000008000000004001000002400040000000000000000008000000000400 +0000000040208000000000000000000000a20208000892000140000801004000002010000c000000004441400002400040000100020000000008200000000400 +0000001440208000408000000040000100a20208000892800140000801004000002010010ca20000004441400102500048000100020000010008200000800400 +0000201440218000408000000040008100a20208000892800140000801004000002090070ca20000004441400102500058000100020000010008200000800400 1589 OC1=C2C3C4C(C=C2)=CC2C(=CC=CC=2)C=4C=CC=3C=C1 -00000000000000000000000008000040000000000000000020000000010000000000000000000000204000000002000000000000000201000408000000000000 -04000000002080000000000008000050008000000000000021040000010000000020800004404080204000000002000000000000010221000408000044000000 -0400000401228004000000000a00045000a00080002000042104000001000000002380020440408020420000210200000000000001022120040800104c000000 -0400000401228004000000000a00247000a000800020000421040000010000000023800204c0408030420000230200000000020201022320041810304c000000 +00080000400000000000000000000000000000000000000020000000010000000000000000000000204000000002000000000000000201000408000000000000 +0008000040000000000000000000000010800002000000002100000001080c000000800000000000284000000082040000000000000201000408224044000000 +000a000450400000004000800000000010850082008000002100000101080c000120800000800000284400000082441000000080000a01000408224044000000 +000a000450400000014000800200008010852082048000002100000101080c000520800000804010284400000082541000000080000a01000408224144040000 1590 S(C1C2=C(C(=O)C3C(C2=O)=CC=CC=3)C=CC=1)C1=CC=CC=C1 -00000000000000000000000008020000000000000000000020400000010000000000000000000000005010000002000000000000000000020008000000000000 -20000006000000002000004008020020008000000000000021400000014000001000000004100000005010000003000000000000010000020008000010004000 -200000060000000020800040980200200080000080000000614000000160004010000020061000000050100000030010100840000100000a0018000010004000 -20000006000000002080004098028020208000008200000061c000000160004010000020061000000050100020132010100840000100000a0018000010004004 +00080010000000000000000000020000000000000000000020000000010000000000000000000000005010000002000000000000000000020008000000000000 +20080010000000000000004000020000008000000000000021000000010000011000000004104000005010000083010000000000000000420008000000004100 +200800140200000800800040000200000080080000000000610000800120000110000000041840000250100000830120100000000800004a000c000000024108 +200800140202000840820040000200030080080000000100610000800120000110000000841840000250100400830120100000000800004a000c020000064108 1591 O(CCC)C1=CC=C(CC(=O)NO)C=C1 -00000000000000000000000000001000200000000010000000006000800002000000010000000010006000000000000000100000000000000008000000000000 -00000410040000000000000000001000201000000010000000006000800002000000010000000010006000440000000200100200000000000808000000800000 -480004900c0000000000000000001000201000000010004000006000801002000000010000000010006000440000000200100200000000080a08000000800000 -480005900c0000000000000000005000201000000010004000006000801202000000010000000010006000440000000280100200000000280a08000008800000 +00000000000000000000000000001000200000000010000000006000800000000000010000000010006000000400000000100000000000000008000000000000 +00000011040000000000000000001400200000000010000000006004800000000000010000000010006000440400008000100000000100008008000000000000 +00000011840000000000000000001c80200000000010001000006104800000008000030000000010006000440400008000100000000100008008008000000000 +00000011840000000000000000001c8020000040001000100000690480000000804003000080001002600044040000800010000000010000800800a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a0000000000100000000401000000000051100001000504010000200080000200000000000002800000000004c +00002000240000210080004040100002000008a0000000000100000000401000000000051100001000504010000200080000200000000000202800000000004c 1593 O1C2OCCOC2OCC1 -00004000000000000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000 -00004000000000000000000008000000002000000000000000000000000000000000000020000000020000000000000000000000000000000000000000010000 -00004000000000000020000008000000002000000000000000000000000000000000000020000000020000000000000000008000000000000000004000010000 -00004000000000000020000008000000002000000000000000000000000000000000000020000000020000000000000000008000000000000000004000010000 +00000000000000020000000000000000002000000000000000000000000000000000000000000000000000000008000000000000000000000000000000000000 +00000000000000020000000000000100002000000000000000000000000000000000000000000000000000000008000000000000000000000000008000000000 +00000000000000020000000000000180003000000000000000000000000000000000000000000000000000000008000000000000000000000000008000080000 +00000000000000020000000000000180003000000000000000000000000000000000000000000000000000000008000000000000000000000000008000080000 1594 [Cl-].[NH2+](CC1=CC=CC=C1)C -00000000000000000000000000100001100000000002000000004000000000000000000000000000004000000002000000000000000000000008000000000000 -00000000000000000000004000100001300000000002000001004000000000002080000000000000004000000002200000000000000000000108000000000000 -00000000000000000080004000100001300000000002000001004000000000002080000000000000004000004002208001000000000800000108000000000000 -00000000000000000080004000100001300000000002000001004000000000002080000000000000004000004002208001000000000800000108000000000000 +00000000000000000000000000100000100000000002000000004000000000000000000000000000004000000002000000001000000000000008000000000000 +00000000020000000000004000100000300000000002000009004000000000000000004000000000004000000002000000001000000000000108000000000000 +00000000020000000080004000100000300000001002000009004000000000000000004020000000004000000012000001001000000000000108000000000000 +00000000020000000080004000100000300000001002000009004000000000000000004020000000004000000012000001001000000000000108000000000000 1595 [Br-].[Br-].[N+](CCCC[N+](CC)(C)C)(CC)(C)C 00000000000000000000000000001020000000000050004000000000000040000000000000000000000000000000000000000000000000000000000000000000 -00000000000000000000000000001020000000000050004000000080008040000040000000000000000000000000000000000000000000000000000040000000 -00000004000000000000000000001020000000000050004000000080408040000040000000000000000000000000020000000000000000000000000040000000 -00000004000000000000000000001020002000000050004000000080408040000040000000000000000000000000020000000000000002000000000040000000 +00000000000000000000000000001020000000000050004000000000008040000040000000000000000000000000000000000000000000000000000840000000 +00000004000000800000000000001020000000000050004000000000008040000040000000000000000000000000020000000000000000000000000840000000 +00000004000000800000000000001020002000000050004000000000008040000040000000000000000000000000020000000000000000000000000840000000 1596 ClC1=CC=C(C(=O)NCC(O)=O)C=C1 -00002000000000000080000001000000008000000000000000000000000000000000000000000010004000000000000000002000000004000008000000008000 -00002000000000000080000005000200008000080000000101000000000000000000000000000010004000400200000000002000400004040008020000008000 -00082000000000002080000005000220008000080000000121000000028000000000000000000010004008400200000000002000400004040008020000008000 -00082000000004002080040005000220008000080000000121000000028000000000000000800010004808400200000000002000400004040008020000008000 +0000a000000000080000000000100000000000000000000000000000000000000000000000000010004000000000000000002000000004000008000000008000 +0000a000000000080010000000100008000000000000000110000000000000000000000000000010004002400000000040003000400004000009000000008000 +0000a010000400081010000010100028000000040000000110000000000000000000000000000010004082400000000040003000400004000009000000008000 +0000a010000400081010000010101028000000040000000110000020000000000000000002000010004082400000000040003020400004000009000000008000 1597 N(C1=NC(N)=NC(N)=N1)C 00000000000004000000000000080000000000000000000000040000001000000000000000000000000000000200000000000000000000002000000000000000 @@ -9594,76 +9594,76 @@ N(C1=NC(N)=NC(N)=N1)C 00000000000000000000000000000000000000200000000000000000000040000020000000000000000000000000000000000004000000000000000000000000 1600 O=C1N(C)C(C)=CC(=O)N1C -00000000000000000000000002000400000000000200000000008000000000000000000000200000001000000200000000000000000001000000000000000000 -00000800000000000000000042000408000000000200000000008000000000000000000000200000001000000200000008020000040001000000000000000000 -00000800000100000100000042000408010000000300000000008000000000000000000000200000001000000200000008120040040001000000000000000000 -00000800000100000100000042000408010000000300000000008000000000000000000000200000001000000200000008120040040001000000000000000000 +80000000000000000000000002000000000000000200000000008000000000000000000000200000001000000200000000000000000001000000000000000000 +80000800000000000000000242002000000000400200000000008000000000000000000000200000001000000200000000000000040001000000000000000000 +80000800000000000001000242002000000000400300000000018000000008000000000000200000001000000200000000000080040001080000000000000000 +80000800000000000001000242002000000000400300000000018000000008000000000000200000001000000200000000000080040001080000000000000000 1601 N(CCCN)CCN 00000000000002100000000000000000000000000000200000000100000040000000000000000000000000000000000000000000000000000000000000000000 00000000000002100000000100000000000000800000220000000100000040000040000000000000000000000000010000000000000000200000000000000000 00000000000002100000000100000004000000800010220002000100800040000040000000000000000000000000010000000000000000200000000000000000 -00000000000002100000000100000004000000800010220002000100800040000040000000000000000000000000010000000000000000200000000000000002 +00000000000002100000000100000004001000800010220002000100800040000040000000000000000000000000010000000000000000200000000000000000 1602 OC(CN1C([N+]([O-])=O)=NC=C1)CO -00000000100000000000800100000000000200000000000000020008000000020020000000000002000000000000000000000004000004000021000000000000 -00000000100000000000800104000800004200000000000000420008000000020020000000000402000000010000100000080004000004000023000000000000 -000080001000000000008001040008000042000000000000004200080000000200200000000004c200040001000010000008000400100400002b000000000000 -00008000100000000000800104000a000042000000000000004200080000000200200000000004c200040001000010000008000400100400002b000000000000 +00000000100000000000800000000000000200000000000000020008000000020020000000000002000000000000000000000004000004020021000000000000 +0000000010000000000080000000000000020000000000008042000800000002002000000004040200000080000010000008000c000004020021000000800000 +0100000010000000000080800000000000020000100000008042000800000002002000400004040200000080000010400008002c000004028021000000800000 +0100000010000000000080800000000000020000100000008042000800000002002000401004040200000080000010400008002c000004028021000000800000 1603 OC1C(C)(C)C(N(C)C)C1(C)C 00000000000000000000020000000040800400000000000000000001000000000000000000000000000000000000000000001000000000000400000000000000 00000000200000000000020000000040800400000000000000000001000000000000000000000000000000000000000000001000000440000600000000000000 -00000000200000000000020000000040800400000000000000000001000000000000000000000000000000000000000000005000010440000600000000000000 -00000000200000000000020000000040800400000000000000000001000000000000000000000000000000000000000000005000010440000600000000000000 +00020000200000000000020000000040800400000000000000000001000000000000000000000000000000000000000000005000000440000600000000000000 +00020000200000000000020000000040800400000000000000000001000000000000000000000000000000000000000000005000000440000600000000000000 1604 O1C(C(O)CNCCO)COC2C1=CC=CC=2 -00000000000002000000000080000000008000000000200000018000000001000000808000000000004000000002000000000000000004000020000000000000 -0000400100040200000000008000000000800000000020810101800000000900000080800000000000400000800e000000000200000086000020000000000000 -0000400120040200200000008000000004800010000020810901822000020900800080800001000000400000800e000000000200010086000020000010000000 -0800400920040200200000008000000004800010000020810901822000020900800084800001000100400400800e000000000200010086000020000012000000 +0000200000000200000000000010000000800000000020000000000000000000000000000000000000400000000a04000000000000000c000020000000000000 +0000200100000200000000000010400000800000000020000100100020000000000000004000000000c00000000e44100040000004000c000020000000000000 +0100200100000200000000040014401000a00020000020000100180020000000000000014000000180c00000000e44110040000004000c000028000000000000 +0100200100000200000000040014401000a00020400020000100180020000400000008014080000180c04000000e44110040000004000c000028000000001000 1605 N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CC)C1=CC=CC=C1 -00000000200000000000000000000002000008000010200000000000000000000000000000000000004000010002000000000100000000000008000000040000 -1000000020000000000000420000020200000800001860000100000200000000000000000000008000400001000200000000090000000000000e000000040000 -10400000200000000080004a0008020280100800011860100100000200000000000000000000008000400001000220000000090000000040000e040000040000 -10400000200000000080004a1008020280104800011860100300000200000000800000000200008000440001004220000000090000000040000e040000040000 +00008000000000011000000000000002000000000010200000000008000000000800000000000000004000000002000000000000000000000008000000000000 +20008200010000011000004000000002000200000010250001000808000000000800000000000000004000000002000008000000100020000008000000000000 +20008200010000011080044000000002000200000010250001001808000000000a04000000100000004000000002000008000800300020000088000401000000 +20008200010000011080044000000042000200000210250001001808000000000a04000000100000004000009002000008000800700020000888000401000000 1606 [Cl-].O(C(=O)N(CC[NH+](CC)CC)C1=CC=CC=C1)C1=CC=CC=C1 -0100800000000000000000000030400000000000001000000008000000010010000000000000001000600000000200000000000000000000000a000000000000 -0100880000000000000000400030400800000800801000400108000000010010020000000000001000600000000200080010080000400004000a100000000000 -01008800008000000080004000314408800008008010004001080000008108100200000000000010006000000002020d0010080000400004000a140004000000 -01018800008000000080004000314408800208008110004001090000008108100200000000000010006000000002020d0010081000400004000a140004004000 +00008000000000000004000000104000000010080010000000000001000000100000000000000010006000000002000000000000000000000108000000000000 +00008800000000000804004000104020000010080010000001000001000000100000000000a1041000e000080002000000000000200000060108000000000000 +00008800000000000884044004104020000010080010000001000001080200140000030800a1041000e000080002000400000000200000060908100000000000 +00008800000000000884046004104020000010080010000001000081080200140000030800a1041000e080080002200400040000200000060909120000000000 1607 O(C(=O)NCCCC)C1C=C(NC(OC)=O)C=CC=1 -00000200000400000000000000000000000000000010200000000000000041100000010000000010006000000002000000000000000009000108000000000000 -20000200000440000000000000000080000000000010200000000000000065120000011004400010006080000002000000000000000009a00108100000000000 -20000200000440000080000000004080000010200010200000000000000165120000011004408030006080000002000000001000084009a01108100000000200 -20000200000444000080000000004090000010200010200000000000000165120000011004c08030006080200002000008001001084009a01108100000100200 +00008200000400000000000000000000000000000010200000000000000041100000010000000010006000000002000000000000000009000108000000000000 +00008200000400000000000000000000000000000010200000000000000065100000011004000010006000001003040000000000080009a00108108000108000 +00008200440400000002000000000800000000000010a00000000000000065140000011005000010006010001003040000000000080009a01108108000188260 +00008200440400000002000000010800000008100010a00000000000000065144008011005200010006010001003040040001000080009a01108108000188260 1608 P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O -00000000000000100000000000009000000001000010004000004000000040004020010008000010000000000000000008000000000010010000000000001000 -00200000000001100000000101009000000001000070004000004000010068004020010008000010800080000200040008010040000010030000000000001008 -002000000000011000000001010290010000030000700040008340000104680048200100080200128000c4000200040008410158420010030000000000001008 -002000000000011000108001010290010000030000700250008340004124688148200101080200128020c440420044020841095c421110030004000010001008 +00000000000000100000000000009000000000000010004000000008000040000020010008000010000004000000000008000000000010010000000000001010 +000000000000001000100400000090000000000000700040000000a80000600000200100081000108000c4800200000008000041010010010000000000001018 +000000800000001000100400002290000000000204700840008001a80000600000200100091200138000c4800201000008800041010010030000000200001058 +00000080000400100010240000229401000000020470084200c003a80000601300214100091200138000c4c01321000008a00443010010030004000200001058 1609 N1C2C(=CC=CC=2C)C(CN(C)C)=C1 -00000000100000000000020000000800000000000200001000000040010000000000000000000000004000080002000000000000800000000008000010000000 -00000000100000000000020000000880008004000200001000000040010000000040000004000800004000080002000400000000800000010008000090000001 -0100000010000000000002000000088000800400020000120000004001000000004002000c000800044008080002000400002000840020050008000090000001 -0100000010000000040002000000088000804400020000120000004001000000004002000c000800044008080002000400002000840020050008000090001001 +00000000100000000000020000008800000000000200000000000040010000000000000000000001004000008002000000000000800000000008000000000000 +00000000100000000000020000409800008004000200000000000040014000000040000004002001004400008002000000000000a00000000008000000000080 +00000000100000000000020000409800008004000200080000000040014000004044010004002001204408008002000000000440a00000000008001000000081 +00000000100000000000060000409800008004000200080000000040014080004044010004002001204408008002000000000440a00000000008001100000081 1610 ClC1N=C(SC(=S)N(CC)CC)N=C(OC)N=1 -00000000000400021000000000000000008000100010000000000000001000000102000000000000001000000001000000800000000000000000000000008000 -00010000000400021000000020000002008000100010008100000000401020000102001000000080001000000001000000a00000000000200000000000008000 -00010000000400021000008020000002008000100a10008100000000601020000102001000000080401000000001000000a00000000000300000000008028002 -00010000000400021080008020000002008000100a10008100000000601020004102003800000084401000000001000000a00000000000300000000008028002 +00000000000400020000000000000000008000100110000400000000001000000102000000000000000000000001000000800000000000000000000000008000 +00801000000400020000000018000000008000100110008400000000401020000102001000000080000000000001000000800000000000200000000000008000 +00801000000400020200000018000000008000900310008400000000c01020000102001000000080000000000001000004800080000000300000040200008000 +00801000000400020200000018000000008000900310008400000000c01020000102001000000080820000000001000004800080002000300000040200008008 1611 FC(F)(F)C1=CC=C(NC2=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C2)C=C1 -00000200000000000000000000000000000000000000000000020008000000200000000000000002004000002000000800000000001001020008080000008000 -80000280080000010000000000000000020000000000020000022008810000200000080000000412004400002000400800000000001041020008080000008000 -800006c0080000010000000000000000020000000000420000022008810000200100080000000492044401002080400800000800201041020008080040008000 -820006c0080000010000000002000000020000400000420000022008c10000200100080008000492044401002080400800000800201041020018080040008000 +00000200000000000000000000000000000000000000000000020008080000200000000000000002004000002000000800000000001001000008000000008000 +00000280080010800002000000000000020000000000000020022008090000220000000010000012004400002001400800020000001001000008000000008000 +00000290080010800002000000000000420000000000000020022088090000260000000010000092044420002001400800030000801001010008000000008000 +00000290080010800002008000000000420000000000000020022088090000260000002810000092444420042001400800030000801001010088000040008000 1612 [AlH4-].[Na+] 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000 @@ -9672,34 +9672,34 @@ FC(F)(F)C1=CC=C(NC2=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C2)C=C1 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000 1613 Cl.Cl.S1C2=C(C=C(C=C2)C)N(CCCN2CCC(N3CCCCC3)(C(=O)N)CC2)C2C1=CC=CC=2 -00008000040000800000000000000000101000080204000200801004000040000480000000000010005000000002020000000000000001200028000000000000 -000080000400018000041000000104901010000802040203018010068000400804c0000000008010005000004802422050008000000001200128400000000000 -00088000040001800004310242090c9010100008020c0303018032068000400804c0000203088110005000004806523050008004000001200128600000400008 -01088000240041800004310242090c9010100008024c030341803206800040480cc00002030881100050000068065a30500080040000012001aa600000412018 +0200800804000082000000001000000010000008020c100000000004000040000080000000000010005000000002020000000000000001200008000000000000 +0200800806000282000000001000009010000008020c1000010800060000400800c000080000001000540000000a06001020010000400120000840008a4a0000 +0200a08806000282020000001400089010000008020c1000010800062000400840c000081040001602540400100e0e011020010002400120100840008aca0008 +0200a08806080282020002901400089010004008020c1000010800062000400840c000081040001602540410100e0e051021090002400920100848008ace2008 1614 O(C(C1=CC=CC=C1)(C1=CC=CC=C1)C(OC(CN(C)C)C)=O)CC -00000000000002000000020000000800000002000010000000000000000000200000000000000011004008002002000000000000000010000008000000000002 -00000000000002000000024000000800000002000890000001000084000000200000110401000111004008002002000080000000000010000008000000000002 -00000000000002000080024400000800000002041890000001000084000000200000110401840111404008002002000080000000040050000008000000000002 -00004000000002000080024400000800000082041890000009000084000000200000110401840111404008002002000880000000040050000808000000000002 +00200000000002000000020000000800000002000010000000000000000000200000000000000011004000002002000000000000000010000008000000000002 +00200000000002000000024000000800400002000890200001000004000800200000110000000111004000802002000080000000000010000008000000000002 +00201000020802200080024400000800400002040890200001000004000800200000910000000111004000802002000880000000040010000008000000000002 +00201000020802200080024400000a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c0004080101020420000010000000 -400060800200080005000000000000018200080005020080000080240000002000040002080000102401848002000200000c0096080101020420401010080002 -400060800200880005080000000100018a000800052200800000802400403020000480020a100010241184a10a000200000c0096080101034420401011086002 -4000608002008800050c2000080108018b004800052200c00000803600403020000488020a100010241184a10a002600000e0196080101234420401011086002 +400020000000000000000000000000008200000004000000000000040000102100040000000000102000800042000000000c0004000101020420000010000000 +4000240000000000400000000000000083000014a4000001000080a40000182100040002000000102000814042000000000c00860001010a0428401090000000 +40002400080000a0400800080200000083000014a4000001200080a44002182140140102040040102000814042200000000c00860001011a0438601090000000 +50082400080000a04009000802000000c3000014a4000081600080a44002192140140103040040102400814062240040000e00860001011a0438601090200400 1617 OC1=C(C2[C@H](C(C)=C)CCC(C)=C2)C(O)=CC(CCCCC)=C1 -0000000800000000000000000000000a000002000212000000004000000060000000010020000000200000000088020000000000000001000400000000004000 -4100000800000000400800000000004a00800200323a000000104008000060000000010020001000200000000288020000000000001001000400002000004000 -4100000800000420400800000000024a00800200327a016000504008000060002000010020001200201000000288020440400000001001000400002000004000 -4900000800000420400800000000024a00800200327e016000504018040060002000010020001200221000000288020440400000029001000400002001004000 +00000008000000000000000000000002000002000210000000004000000870000000010000000000200000000088000000000000000001000400100000004000 +44000008000004000000010000100012000002000210000000404001000874000000010020000410200000000288000000008000001001800400100000004000 +44280008000004000400010000100012000002020250000000404201004874100040010020000410200201000288020000008010001001800400100000004000 +44380008004024000400010200100012000002020250000000404a01004874100040010020000410200201000288020000108010001001800400108000004000 1618 BrN=[N+]=[N-] 00080000000000000000008000000000000000000000000000000020040000000000000000000000000000000000000000000000000000000000000000000000 @@ -9708,202 +9708,202 @@ BrN=[N+]=[N-] 00080000000000000000008000000000000000000000000000000020040000000000000000000008000000000000000000000000000000000000000000000000 1619 N1(C(C2NC3C(=CC=CC=3)C=2CC)CCCC1)C -00000000000000000010000002000000000200000010000000008000010000000480000000000000024000000002024000000000000000000002000000100000 -08000100000000000012000002000400408200000010800001008000010000000480000000105000024010000002024000000000000000000002080000181000 -0c100104000000000012000002000400c0824000001088000100800001000000048000000011500002c010000002024000000000200000001012080000181800 -0c100104000000000012000002000400c0824000001088000100800001000000048000000013502002c018000002024000000400200000001012080000181800 +00000000000000000000040002000000000212000010100000000000010010000080004000000080004000000002000000000000000000000002000000000000 +00000000020000000290040006000000008212000010101001000000010010000080004020000080004400000002000000000000000010008002000000000004 +04000104020200400292042046000080048212000010501001000000010210000080006020000080004400000002000000200000000010008002000000000004 +04000104020200400292042046000080048212000010501001000000010210000080006020000080804400000002000000300000000010008002000002000004 1620 O1C(C)(C)C(O)CCC1(C)C=C -40002000000040000000000000000000800000000000000000000004040000000004000000000000004000000000020000000000000000000400000000000000 -40002000400840000000000000020000800000000080000000000004040010001004000000000000004010000000020000000000000000000400000000000000 -40002000400840000001000000020000800400000080000400000004040010001004000000000000005010000000020000000000000100000400000000000000 -40002000400840000001000000020000800400000080000400000004040010001004000000000000005010000000020000000000000100000400000000000000 +40002000000040000000000000000000800000000000000000000004040018000004000000000000000000000000000000000000000000000400000000000000 +40002000000840000000000000000000800000010000000000000004060018000004000000000100000410000000000000000000000000000400000000002000 +42002000000840000000000000000000800008010000000820000004060018000004000000000100000410000004000000000000000000000400000000002000 +42002000000840000000000000000000800008010000000820000004060018000004000000000100000410000004000000000000000000000400000000002000 1621 O(C1=CC=C(CC2N(CCN(CC)CC)C3C(=CC=CC=3)N=2)C=C1)C -00400000000400020000000000000100000000000010000800005000001100000100000000000000007000000002000040000000000000000028000000000000 -004000100404000200000000001011000000000000100008012050008111000a0144000000000000007002400002000040000000002200200028020800000000 -004000103404000200008000001051000040240800100008812050008111000a0144000000000040007042400306000040000000002200200068020802000040 -00c000103404400200008000001051000041240801100048812050008115000b0144000000000040007042408306008040000000002200200068020802000040 +00000008000400020000000000000100000000080018000800004000001000000100000000000000007001000202000000000000000000000008000000000000 +00000018040400020000000100000180200000080018020809004000801000090100810000000002007003400202000000008004000000000008000000000800 +800000180404420200000001000001882800000810180208090040008010000b0100810000900102007003400a06008004108004400000000008000000000840 +800000180404420200000001000001882a00000810180208090040008010040b0100810000980102007003400a1600800410800440000001000a2000000008c2 1622 S1C2=C(C=C(SC)C=C2)N(CC(CN(C)C)C)C2C1=CC=CC=2 -00000000000000000000020000000800000002000000000300800001000000200020000000000000005000000022020000000000000001220028000000000000 -00000000000001000000020000010800000002000a00020301801001000000280020000000200000005000000022020240800000000001220029400000800084 -00000000000001000020020000090800008002100a08020301823001800000e80020000200200000005000000026120241a00004000001220029400000800084 -00000000000001000020020000090802008002100a08020301833001800000e80130000200200010085000080026120241a00004000001220169400200800084 +00000008000000020000020010000800000002000000000100000001000000200020000000000000005000000022020000000000000001220008000000000000 +10000008000003020000020010000800000002000800000101080001400000280020000800200100005000000022060000800000004001220008400000820080 +100020080000030240000200140008040000020088000001010a0001400000284020000800200102205000000426060000a000000240012a1008480000820080 +100020080000030244000210140008040000020088010001010a0003400900284020000900200102205000000426060000a000000240016a3008480000820080 1623 O=C1[C@H](C(C)C)CC[C@@H](C)C1 -00000000000000000000000000000000000002000400000080000000000008000000000000000000001040000000020000008000000000000000000000000080 -200000000000000000000200000000000000820004000000800011000001080000000000000000000010400000000200000080000000000000000000000000a0 -200100000000000000000200080000000002820004040000800011000001080000000000000000000010400000000201000080000000000000000000000000a0 -200100000000000000000200080000000002820004040000800011000001080000000000000000000010400000000201000080000000000000000000000000a0 +00000000000000000000000000000000000002000400000080000000000010000000000200000000001040000000000000008000800000000000000000000000 +04000008040000000000000000000000000003000402000080000000000010000000000200000000001040000000000000008000840020000000000000000000 +04000008040000000000000000000000000003000402000080000000000010000000000200000000001040000000800000008000940024000000000000000002 +04000008040000000000000000000000000003000402000080000000000010000000000200000000001040000000800000008000940024000000000000000002 1624 O(C(=O)C1(CCN(CCC2C3C(=CC=CC=3)CCC3C2=CC=CC=3)CC1)C1=CC=CC=C1)CC -00000100000002000000000000000010000000080012000000001004000000004400000000000010484001000002200000000000000000000008010000000000 -000001000010020000101040000000100000828800120000010010040000a0805408000000000010484001000002640000800001000000800008210000000000 -001001000010020400901044000020100008838810120003810010040018a08054180000000000105840030000226c0000820001000000800008210000010000 -001001002010220400905044000020100008838c10120003830810040218a08054180040000040105840030000226c0000820001000800800008210000014000 +00000140000002000000000000000010000000080018100000000004001010000000000000000010004045000002000000000000000000000028000000000000 +00000144100002000000104000000010100000080018120001000004005090802008800000000018004c45000002000020100000000000800028002000000000 +002001c41100030400801040000000101400000800181201012000040050b0807008800000000018004c45000122000020180000000000800028002008000002 +002001c41100030500801040000001101400100802181201012000040150b0807008800020000019004c45000122010020180000000000800028002108000002 1625 S(OC)([O-])(=O)=O.S(OC)([O-])(=O)=O.[N+]1(CC2(C(C)(C)C(CC2)C1)C)(CCC[N+](C)(C)C)C -80802000000400000800000002009000900100000000004000400004000040008000000000000000000000000000020000000008000000000000000000001000 -a0802000000c0000088000000200900090090000082002400040008401004000800000000000800000000002000002000000000a100000000000000000001000 -a0802000000c0004088000080200900090090000082002400040008405024200800004000000800000000002020002000000000a100000008000000000001000 -a0802001040c0004088000080300900090090000082002400040008405024200800004000000800000000002020002000000000a100000208000000000001001 +80802000000400000800000002009000900100000000004000400004000050008000000000000000000000000000000000000008000000000000000000001000 +a0802000000c0000280000000200900090090000002000400040008401005000800000000010000000000102000008000000000a000000000000010000001000 +a0802200000c000028020004020090009409000002200040004000840500500080000000001000c00000010200000a000000000a000000000000010000001000 +a0802200000c000028060004020090009409000002200040004000840500500080000000001000c00000010200000a000c00000a000008000000010000001000 1626 N(C1CCCCC1)CC/N=C(/N)\N -00000000040000000000000000100040000000000000200000000000000000000080000000100002000000000000020000000000000000000000000000000000 -00000000040010000080000000100250000000000000200010000000000000001080400000104002000000000000020000000000000000000000000000004000 -0001000005001800008000000010025000000000000020001000000080000200108040000010400a000000000002820000000000000000000000000000004000 -0001000005001800008000000010065000000000000020001000000080000200108040000010400a000000802002820000000000000000000000004000004000 +00000000840000000000000000100000000000000000200000000000000010000080000000100002000000000000000000000000000000000000000000000000 +00000000840000000000000004100218000008000000200000000000000010001080000020100002000010000000000000000000000000000000000000000040 +0000008084001000000004000410021820000800000020000000000000001000108010002010000200001000000000000000000000000000000000c100000040 +4000008084001000000004000410021820000800000020000000000000001000108010002010000202001000000004000000000000000000040000c100000040 1627 S([O-])([O-])(=O)=O.N(C1CCCCC1)(CC[NH2+]C([NH3+])=N)CCC -88000000000000000000000000008000000010008010000000000000000108000080010000000004000002000000020000000800001000000000000000000000 -c80000100000000100000000000080100000100080100000001000000001080000800100000040040000020000000a0000000800001200308000000000000000 -c800001000000001000200000000801000001000801000000010000080010800008001000000400c0000020000000a00000048000012c0308000090000040000 -e800001000000001000200000002801000001000801000000010000090010800008001000000400c0000020000040a00000048000012c0308000090000040000 +80000000000000000080020000008000000000088010010000000000000018000080010000000004000002000000000000000000001000000000000000000000 +800000000000000000800240040080120006000cc010010000000000000018200080010000000004000002000000000000000000001000020000000000000000 +800000008200000000800240040080130006400ce010010000000000000018200080010000000004400002000008000000001000001000020000004000000000 +800000048200000000800240040080130026400ce010010004000000000018200082010000000004400002000008000000001000001000020000004000000000 1628 ClC1=CC=C(CC([NH3+])C(OC)=O)C=C1.[Cl-] -00000000000400000000000000100000000000000000000000004000000001000000020000000214006000000000000000002000000000000008000000008000 -00040000040400000000000040100000000000000000000100004000800001000000020000000214106000600000000000002000400000000008000400008000 -00040000040400002000000040100000000000000000000100004000a00001000000020000000214106000600000000000302000400080900008000400008000 -00040000040400002000000040100040000400000000000100004000a00001000000020000100215106000600000000000302000400080900008000400008000 +00000000008400000000000000100000000000000000000000004000000201000000000000000014006000000000000000002000000000000008000000008000 +00040000048420000000000810100000000000000000000100004000800211000000000000000014006000400000000000002000400000000008000000008000 +0004000004a420001000000810100000080000000000000100014000a00211000000000000000014006000400000000000002000400000800008000000108000 +1004000004a420001000000830102000080000000000000100014800a00211000000000000000014006000400000000000002000400000800008000000108000 1629 [Cl-].S(C1C(C(OCCC[NH+](C)C)=O)=CC=CC=1)CC1=CC=CC=C1 -01000080000000000000000000101000804000000000000004404000000040004000000000000010004000400002000000000000000000000088000000000000 -01000080000000400000004000101220a0400010080000000540400820004440400000000008001000400040000a0000000000000000000001c8000000000000 -41000080100020402082004000105220a0600010080000004540402820004440400000000008001400405040000a0020010000000000002001c8000000000000 -41000080100130402082004000105220a1600010480200004d4040282000c440400000000008001400405840100a0020010000000000002001c8000000000000 +00000010000000000000008000101000004000000000000004004001000040000000000000000010004004000002000000000000000000000088000000000000 +0902001200000000000400c080101200204000020000000005004001000040000000000000100010004004000002000000000001000400000588000000000000 +0902101200002080008400c080101200204000120000000005004001000040000000010000100010004004000002000001020001080400008588018000001001 +0902101200002180008400c280105200204000160000000005004001010040000200010000100010004004000002000001820001088400028588018000001001 1630 [Cl-].FC1=CC=C(C(=O)CCC[N+]2CC3C(C4CC3C=C4)C=2)C=C1 -000000000000000000000000011020000000090000000000000000000000c0400000000008000010044088000000400000000000200000000008000200000000 -000000c00000000000000000411023000000090000000000000000018000c2400000000008400010244098000000420000200000200002040008000200000488 -080900e02000040080000400411023010000090000000402040000018002c2400000000008400010246098000000428000202800200002040008000200000488 -080900e020080d0080200401411023010000090000000402040000018002c2400000000008400010246098000000428000202820200402041008000200000588 +000000000000000800000000001020000000080000000000000000080001c0001000000000000010044088000000000000000000200000000008100400000000 +000000000000000800100000081031800000081000004000080008080011c200100000000000001004c09a000000020000044010200000002008100400000000 +00000000a0400008801000040810318000000810000040000800080a0051ca00102002000000081004c09a0000400200000c4010200400002008100441000000 +04000000a0480008801000040810318200000850000040000800080a4051ca00102002000002081004c09a0000400200000c4010200601042008100441000000 1631 O(C1=CC=C(NC(=O)N(C)C)C=C1)C1=CC=C(OC)C=C1 -00000200000400000000020000000000000000000000000000000010800000000100000000000010006000000000000010000000000000000108000000000000 -00000290080400000000020000000000100000000000000000100010800000020100000000000010006002410000000010000000008000040108000000000000 -000002d0080400000000020000000000100000000000000000100010c00000828500000000000050006002410000000010000000088000040108002004008000 -000002d0080400000000020000100020100000001002000000100010c00000828500000000000050006002410008000010020000088800040108002004408000 +00000200000400000000020000000000100000000000000000000000800000000100000000000010006000000000000010000000000000000108000000000000 +00000a9008040000000002000000000010000000000000000000000080000000410000000000005000e002400000000010008000000000000108000200000000 +00000a9008040000000002000000000018000802000000000000000080000000410000000400087400e002400000000010008000000000000108000202008400 +00000e90080400000040021000000000380008020020000000000000a0000000410108000400087400e002400000000018008000000000000108000202008400 1632 [O-][N+](=O)C1=CC2=NC3C(C(N)=C2C=C1)=CC=CC=3 -00400000000004200000000008000000000000000000000000020008011000000000000000000002004000000002000000000080000001000008080000000000 -04410000000804200000000008000000008000000000000001030048031000000000080000000402004004000002000000000080000041200008080000000800 -15430004000804200000000008000000008000080001000001030048031000080000080000081402004044000002000100000880000041200008080000000800 -154300040008046000000004080000000080000800010000010300480310000800000800000814060040440000022001000008a08400c1200008080000002800 +00080000000004000000000000000000000000000000000000020008091000000000000000000002004000000202000000000080000001000008000020000000 +0008000000000400000a100000040000008000000000000021020408091000000000010400000002004000000203000000000080000001000008020020000000 +0008000400000440000a100000441000008200000000000021022c084d1000000000010400100202004000000203000000000180000001000808820020000000 +0009000400000440000a100000441000108200000000000021022c084d1000004010010400100202004000000203000010000180000831000808820020000000 1633 Cl/C(/N(C1C(C)=CC=CC=1)C(Cl)=O)=N\C1C(C)=CC=CC=1 -00000000080000000000000000000040000000000200004000000080000000002000000000400010004000000002000000000000000000000000100080000000 -000000000820000008020080000000400000000002000140010000a000000000200000000040001000c0800000020000000000000000000000001400a0000100 -000000001820000008020880000000420000000002000148010000a000000000200000000050001200c0800000220000100000000020040000021400a0000100 -0000000018200000080208800200004204000001020001c8010000a000000000200000000050001200c0800000320000100000000020040000021400a0000100 +00000000000000000000000000000040000000000200004000000080000000002000000000400010084000000002000000000000000000000000100080000000 +000000000020000000000080000000400000000002000140010000a0000004002012000000400010084000000002000000000000000090000000100080000100 +000000100020000000000080000080620000000002000140010002a0004004002012000020400010884000000022000090000000000094000000100080000100 +0000001000200000020000800000806a0000000002000140010002a0004004002012000020400010884000000022080090000000000094000000100080001100 1634 OC(CC1(CC=C)C(=O)N(C2=CC=CC=C2)C(=O)NC1=O)C -0002000000004400000000000000000000000200001000000008000000020000000000000000000020500000010200000008000000000400040a000000002000 -0202080000004400000008400000800000200201001000000108000001020004000008800000000020500040010200000008004000000400040a000000802000 -020208000000440408a008400000800000200201001204000108000001020004000028880000000020500040010204000008004000204400040a000000802100 -020208000000440408a008400002800000200201001204000109000001020004000028880000000020d00040010204000008004000204400040a000000802114 +0002000000004400000000000000088000000200001000000000000000000000000000000000000020500000000200000008000000001400040a000000002000 +0202000000404400000000400000888000000200009180000100000000100000000004010000000020500000000200020008011000001400040a000000002000 +0202000000484400008000400100898000000200009180000100000000500080000004010000000224500200020200020008011002001400040a000000082000 +0202000000484400008000400100898000000200009180000100000000540080000004810000000224500200020200020008111042801400040a010000082000 1635 [Hg]C1=CC=CC=C1.OC1C2=C(C=CC=N2)C=CC=1 -00000000000000000000000000000004000000000000000000000010000020004000000000010000004000000002000000000000000200000408000000001000 -00000000000200000000014000000004000008001000200001000010000020004000010004014000004040020002100000000000000200000408080000001000 -00000000000200000080016000200004200a08801000200001000010000020004000010044014000004040020002120000400000000200000408080000001000 -00000000000200000080016000200004200a08801000200001000010100020004000010044014000004040020002120000400000000200000408080000001000 +00000000000000000000000000000004000000000000000000000010000020004000000000010000804000000002000000000000000200000408000000000000 +30200000000200000000014008010004000008001000200001000010000020004000000004014000804000000002000000000000000200000408000000000000 +34200008000200000880014008010004000808201040200001000010000020004000000044014100804000000022000000000000000200000408000000000000 +34200008000200000880014008010004800808201040200001000010000020004000000044014100804000000022000000000000000200000408000000000000 1636 [Cl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e010000202040001000100000000000118000240000000 1637 ClC1C(NC2=C3C(C=CC=C3)=NC3C2=CC=CC=3)=CC=CC=1 -00400000000000200000000008000000000000000000000000400200011800000000000000000000004000000002000000000000001000000008000000008000 -004001000000002000000000080000200080000400000000014002100b1800000000000000000000804004800002004008000000011000200008000000008000 -004001040400092004000000082000200080400c00000000014802100b1800010000000000001000804104800202004008001080017000200008000000008000 -004001040410092004000000082000201080400c00000000214802100b1800030800000000001000804104800202044008001080017000200008000000808000 +00080000000000000000000200001000000000000000000000400000011000000000000000000000004000000202000000000000001000000008000020008000 +00080000080000000008000200001020008000400000004001400000011000000000810414000000004000000282000000000000001000010008080020008200 +008900040800002000080002000010200084004208080040814000000710000000008105141000000040000002a2000000000000001008010018080021049200 +00c900040800002000080002000010200084004208081040814000000710000000008305141000000040001002a2000000000000401008010018082021049200 1638 ClC1=C(C(=O)N(OC)C)C(Cl)=C(Cl)C(C(OC)=O)=C1Cl -00000080000400000000020000000000000000000081100000000200000001000000000000000010000000000000000000000000000000000000000000008000 -00000080000400200000020000000000000000000081100001000200000001000001000000000010001000000000000000000400400000020000010000208000 -00000080000400240000020000000000800000020081100001000208000001000001000010000011001000100000000000020400400040020000010000208000 -00000080000400240000020000000000800000220089100001000208000001020001004010000011001000100000000080020400400040020000010000208000 +00000000000400000000020000000000000000000081100000000200000001000000000000000010000004000000000000000000000000000000000000008000 +0000000000040000000002000000000000000000208110000100020000000100000100000000001000100400000000c000000400000000020000000000208000 +0000001000040000000002000000000000000000208110000100020000000100000100000000001110100400000000e300000400000040020000000000608020 +0000001000040000080002000000000000000000208110000100020000000100000100000000001110100400000000e309000400000040030010000000608020 1639 N(C(CC)(C)C#C)C1=CC=CC=C1 00000202000000000000000000008000000000000010000000002000000800000000000000000000004000000002000000000000000000000108200000000000 -00000202000000000000004000008000000002000010000001002000000801000000000000000200004000000002000000000000200000200108200000000010 -0000020200000000008000400400800000000200001000000100200000080100000000000000020000c000000002002000000000200000340108200000000010 -0008020200000000008000400400800000000200001000000100200000080100000000000000020000c000000002002000000000200000340108200000000010 +00000202000000000000004000008000000000000012000001002000000801000000000000000200004000000002000000000000200000200108200000000010 +0000020200000000008000400000800000000000001200000100200000080100000000000000020000c000000002002000000000200000340108210000000010 +0000020200000000008000400000800000000000001200000100201000080100000000000000020000c000000002002000000000200000340108210000000010 1640 S1C(CCC2=CC=CC=C2)SCC1 -00000040000000000000100000000008000000000000000000004000000000000000000800000000084000000002000000000000000000000008000000000000 -02000041000000000000104000000008200000000000000001004000400000000000000880000000084000000002400000000000000000000108000000000000 -0202004100000000008010400000020a200000000000000001004000400000000000000880000000084000200012400801000000000000000108000000000400 -0202004100000000008010400000020a200000000004000001004000400000000000000880000000084000200012400801000000000000000108000800200400 +00000040000000000000000000000000000000000000000000004000001800000000000800000000004000000002000000000000000000000008000100000000 +00080040000000000000004000000000200000000000000001004000001800020000000800000004404001000002000000000000000000008108000100000000 +00080040000000008084004000000000200000000000000001004000001800020800000800100004424001000002000001000000000002008108000100008000 +00080040000000008084004000000000200000000000000001004000001800020800100800100004424001000003000001810000000002008108000100008000 1641 [Cl-].O(CC[NH+](C(C)C)C(C)C)C(CC)C(=O)C1=CC=CC=C1 -01000000000000000000000001101002000002000010000000000000000000000000000000000810004000000002000010004000000000004088000000000000 -01800000000000000000004001101002120002000010001009000000000080000400000000000910004000010002000010004000004000004088200000000000 -0180000000000000008000c001141002120002000010009009000008000080050400000100000910004000010002000010004000804000024088200000000000 -0180000000000000008000c00114100212000200001000900900000800008005040000010002091000c000010002000010004000a040000240a8200004000000 +00000000000000080000004000101002000002000010000000000001000000000000000000000010004004000002000010004000000000001008000000000000 +00000040000000080020004000101002000002400010000001000001008001000004000010000010004004000002008410004000040000001008000000040000 +000000480000000800a0084000101002000002400090100001000001008001000004000010400012004005000102008410004004040000001008000000040000 +010000480000000800a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rC1=CC=C(CN(CCN(C)C)C2N=CC=CC=2)C=C1 -00000000000008000000021004000800000020000000000000004040000100004000000000010000004000000002000000000000000000000008000000000000 -20080000040048001000023004000808008020000200000001004040800100004000020000014000204000000002000010000000020000000008000000400000 -20080000040048005000023004000808108020000200000005004041c00100004000020004016800224000400042000010000000020000000008000000400040 -28080000040048005000023004000808108020000200001005004043c00100004000020204016800224000400042000010000000020000000008000000400840 +00000000000008000000020000000800000020080000010000004040000000004000000000010000004000000002000000000000000000000088000000000000 +00000000040008201200022000000800000020080000010081004040800000024000020000014000204000000003004000000000000000000288000000400100 +000000000400082052010220040008000000200800010100810041c0800000024000020008014000204000000043104000000000000000000288000000400140 +0040000004000820520102200c0008000000200800010100810049c0800000024000020008094000204000000243104000000000000000000288000000400140 1644 ClC1=CC2OC(=O)N(CC[NH+]3CCCCC3)C=2C=C1.[Cl-] -00000002000000000000000800100000000000000000000000801000000000002080000000000000001001000000000000002000000001000028000000088000 -00001002000000000000000800100010200000000004000000801000800000002180000400006840001003400000000000002010000001000028000000088000 -80001002c0000000000000080010001020000004000400000180100080000000218000440000784000100b400000020000002210000801000028005000488000 -80001002c0000000000000080010001020000004000400000180300080000000218000440400784200500b400000020000002210000801000028007004488000 +00000008000000000000000010100000000000000008000000000000000102002080000000000000001001000000000000002000004001000008000000008000 +00000008000000200000008110100010000280004008000000000000804102002090000400000000001001400000000000002000104001000008000400008020 +00020008000000600000008390108010080280024008000000000000805102022090000400000208203001400080000004002000104001000008000400008020 +00020808000020600000008390188010080280024008000000000000805102022090000400000208207001400080000004002020104001000008000500008020 1645 BrCC[N+](N)(C)C 10000000000000000000000000001000000000000100004000000000000000000000000000000000000000000000000000000000000008000000002000000000 -10000000000000000000000001001020000000000100004008000000000000000000000000000000000000000000000000000000000008000000002000000000 -10000000000000000000000001001020000000000100004008000000000000000000000000000000000000000000000000000000000008000000002000000000 -10000000000000000000000001001020000000000100004008000000000000000000000000000000000000000000000000000000000008000000002000000000 +10000000000000000000000010001020000000000100004008000000000000000000000000000000000000000000000000000000000008000000002000000000 +10000000000000000000000010001020000000000100004008000000000000000000000000000000000000000000000000000000000008000000002000000000 +10000000000000000000000010001020000000000100004008000000000000000000000000000000000000000000000000000000000008000000002000000000 1646 BrC1=C([N+]([O-])=O)C2N=C(NC=2C=C1)C(F)(F)F -0000200100000000000000000000000000002000000000000002000800100020000000000000000200000000000000080800010000000000000a000000001000 -0000200100000000000000008000000000006000000000000002000800100020000000000000010200004400080018180800010000000400000a000000201000 -0000200100000000000008008000002000006000002000000002000800100020000000000000010200004400080018180802010000020600000a200000201004 -2000200100000000400008008000002000006400002000000002000800100030000000000000010200004400080098180802010000020600000a200000201004 +0000200100000000000000000000000000002000000000000002000800100020000000000000000280000000000000080800010000000000000a000000000000 +0000200100000000000000008000000000002000000060000002000800100020000000008000000280000000080018180800010000001400000a800000000000 +000220030084000000000000800000000040a0000020600000020008101000200000000080000002a0000000080018180800010000001400000a800000000000 +000222030084000000000000800000000040a0000020600000020008101000200000000080000802a0000002080018180800010080001400010a800000000000 1647 OC(CC(N)C1OC=CC=1)(C1=CC=CC=C1)C1=CC=CC=C1 -00000000040000004000000000000000000000000000000010000000000000000000008000000000004004002002000200000001010000000008000000000000 -0000000004000040400080400000000100000000000240001100000400000000000010c000010000204004002002000200000001010000000008000000010000 -0000000104002040408080400000000100000024000240001100000400000000000010c000010020204004402002000200020005010000000008001000010000 -0000408104002840408080400000000100080024000240001100000408000000000010c000010020204004402002000200020005010000000008001000010000 +00000000040000004000000000000000000000000804000000000000000000000000000000000000004004002002000000000001010000000008000004000000 +00000000040000004000004200000008000000000806000001000004000000000100100000000000204044002002000000000001010000000008000004410000 +00000000040000a04080004200000009000000040806000401000004000000000100900000000000204044002002000000000001010000000008021004410000 +00000000040000a06080004200000209000000040806000401000004000001000120900000000000204044002002000000000001010000040008021004410000 1648 FC(F)(F)C1=CC2NC(OC=2C=C1)=O 0000200000000000000000000000000000000000000000000000000000000020200000000000000000100100200000080000000002000100000a000000000000 -0200200000000000000000000800000001000000000000080000000000000020200020000000001004140100200000080000004002000100000a000000000000 -0200200000000100000000000800000021020000000000080000100000000020200020000240001004140100200000080000006402200100000a000000000000 -0200200000000180000000000800000029020000000000080000100000000020300020000240001004140100200000080000006402200100000a000000000000 +0200200000000000000000000800000000000004000000080000020000000020200000000000001004140100200000080000004002000100000a000000000000 +0200200000000000000000000800000000000044000008080000020000100020200000040000001004150100200004080000006402200100000a000000000000 +0200200000000000000000000800000000000044000008080000020000100020210000040000001004150100200004080000006402200100100a000000000040 1649 [Cu+2].[O-]N(C1=CC2=C(C3C(C2)=CC=CC=3)C=C1)C(=O)C.[O-]N(C1=CC2=C(C3C(C2)=CC=CC=3)C=C1)C(=O)C -0000000000000000000000000800000000c802000000000000080004010001000000000000000010404000000002000000000000000001000008000008000000 -0400100020000000080040000800000000c802000000000001080004810021000004002001000010444000000003000000000000000001000008000008000000 -0400100420100201080040000800000000c80300000000000108000481002102000400200100041044400000000342000000000004000900000a000008000000 -0400100420100201080440000808000000c80300000000000108000cc1002102800400200100041044408000000342000000000004400900000a000008000000 +0008000000000000000000000000000000c812000000000000000004010001000000000000000010004040000002000000000000000001000008000008000000 +0008000000000000000010000000000000c812000000000001000004810001802000004000040212004040000002000000000000000001240008020008200000 +0208000400100000000010040000000004c812000000000081001007810001802000004012040212004040020002000000000000000001240008030008280000 +9208000400100000000011040000000004c812080000040081401007810001802000004012040212004041020002000000000000000001240008030008288000 1650 O=C(CCCN1CCC(C2=CC=CC=C2)=CC1)C1=CC=CC=C1 -00008000000000000000000001000040000001080002000000001000000040400600000000000010404000000002000000000000000000000008000000000000 -00808040002000000004104041000040000001080002000001001008800050400600000000000050644000010002000000000000000000004008000000000000 -00808043002000000084144041090040000001080202000001001008800050440600000102040050646000010002000000000004000000004008000001000000 -008080430020000000c4145061090040000801080202000001001008800050440600008102040050646080090002000000000004000040005008000001000000 +00008000400000080000000000000000000000080008100000000008000050000000000000000010004040000002000000000000000000000008000000080000 +0000800040000008000000400040020000000048000850000100000800805200102400000000001000424000000a0000000401100000000000082000000c0000 +0000820040000048008000400040020000000048018850000920000800805200102400040100001000424000060a0000010401100004000020082000000c8000 +0000820040002048008080411040020000000048018858000920000800805200102400040100401000424000060a0000010401100004000420082000080c8000 1651 O=C(N)C(C(C)C)(CCN(C)C)C1=CC=C(OC)C=C1 -00000000040400000000020000000800000002000000000002000000000100000102000000000010006000002000000000000000000000000008000000040002 -4000001004040000000002000000080000800200000040000a000020040100020102000000000010006002402000400000000000000000000008000001040002 -4000001044040000040002000000080000800200000040000a000020040100020102800000000050206002402000400000000000020000000008000001040002 -4000001044040000040002000000080000800200000040000a400020040540020102800000200050206002402000400000000000820000000008000001040002 +00000000040400000000020000000800000002080000000002000000000000000100000000000010006000022000000000000000000000000008000000040002 +00000010040400000200020000000800000002080000000002000000002000000100000000000010406042422000400000008201400000000008000000040002 +00400012040400400200020000000800080002090000020002000000002000000100800000000010406042422000400000008201400000000008000000040002 +004000120404004802000200000008000800020d0000020003040000002000000100800000000010406042422000400000008201420000000008000000040002 1652 [Si](O)([O-])=O.[Si](O)([O-])=O.[Si]([O-])([O-])=O.[Si]([O-])([O-])=O.[Mg+2].[Mg+2].[Mg+2] 00000000000000000100008000000000000000000000000000000000000000000000000000000000000200020000000001000000000000000004000000000000 @@ -9913,123 +9913,123 @@ O=C(N)C(C(C)C)(CCN(C)C)C1=CC=C(OC)C=C1 1653 ClC1=C(OC2=CC=C(N)C=C2)C=CC(Cl)=C1 00000000000004000000000000000000000000000000000000000000800000000000000000000400006000000000000400002000000001000088000000008000 -00000010000004001002000000020040000020000000000000000200c00000000000000400000400006000400000000400002000000001040088000001008000 -02000092000004005006000000020040000020000000000000000200c0000000000000040000040000600040000000040000200000000104008802000100c400 -02000092000004005006100000020040000020000000000410000200c0000000000000040000040000600040010000040000200000000104008802000100c400 +00000010000004001102000040020040000000000000000000000000c0000000000000040000040000e000400000000400002000000001000088000001008000 +02000018000004001106000040020040000000000000000000000000c0100000000000040000140000e00040800000040000200000000102008800000100e000 +02040018400004001106000040020040000000000000000000000000c0100000008000040000140000e00240800000240000200000000102008800000100e000 1654 P(OCC)(O)(=O)NCCCCCCCCCCCC 00000000000002000000000000000000000000000010200000000000000040000020010008000000000000000000000008000000000000080000000000010000 0000000000000200000000a000000000000000000010200000000000000060004020011008008000800000000200100008000000000000080000000000010000 -0000004000008200000000a000000000004000000010200020800000000460004020011008028000800000000200100008000080002000080000000000010000 -0400004000008200000000a000000000004000000010204020800000000460804020015008028000800008400200100208000080002200080001000000010000 +0000004000008200000000a000200000004000000010200000800000000060004020011008028000804000000200100008000080002000080000000000010000 +0400004000008200000000a000200000004000000010201000c00000000060104220015008028000804000400200100008000080002200080000000000110000 1655 ClCCN(/N=C(/C)\C)CCCl -04000000000000000000000002000004000002000000000000000000000100000000000000080000000000000000000000000000000000000000200000000000 -040000000c0001000000000002000004000002000000000000000001000100000000000000080000000000000000000000000000000000000000204000000000 -040000000c0001000000000002002004000002000040000000000001000100000000000002080000000000000000000000000000000000000000204000000000 -040000000c0001000000000002002004000002000040000000000001000100000000000002080000000000000000000000000000000000000000204000000000 +04000000000000000000000002000004000002080000000000000000000000000000000000080000000000000000000000000000000000000000200000000000 +040000000c0000000000000002000004000002080000000000000000000000000000000000080004000000000000000000000000000000000000200041000000 +040000000c0000000000000002000004000002080000000000000000000000000000000000080004000000000001000000000000000000020000200061000000 +040000000c0000000000000002000004000002080000000000000000000000000000000000080004000000000001000000000000000000020000200061000000 1656 ClC1=NC(SP(=S)(OCC)OCC)=NC(Cl)=N1 00000000000002000000000000000000008000000010000000000000001000040002000008000000000000000100000000000000000000000000000000008800 -00000000000002000000000000000000008000000010040000000400001000040002001008000000080004000100000000200000000000200400000000008800 -00000000000002000000020200000002008000000410040000000400001000042002001008000000080084000100000000200000000000200400000080008800 -00000000000002000000020200000002008000000410040000000400001000042006001008001000080084000100000000200000008000200400000081008800 +00001000000002000000200000000000008000000010040000000000001000040002001008000000080004000100000000000000000000200400000000008800 +00001000000002000000200000000000008000000010040000002000001000040012001008000000080084000100000000000000080000200400902000008800 +00001200000002000000201000000004008000000010040000002000001000040012001008000000080084000100004000000000080000200400902000008800 1657 O(C1=C(OC)C=C(C=CC)C=C1)C(=O)NC 00000000000400000000000000080000000000000010000000000000000000100100000000000410000000000000000000000020400059000008000000000000 -00000000000400000000000000088040000000000810010000000100000000100100080000000410000000004000041100000020400059000088400000000000 -00800010000400000000000020088040000000002810010000000100000080100100080000000610000800004000041110000020400059000088400004000000 -00800010000400000000000021088040000004002811010000000100000081100120080000000610000800004000041110000020400059000188400004000000 +01000000000400000000000000088040800000000010010000000100000000100100080000000410000000004000241000000020400059000088000000000000 +01000000020400000000000000088040800000000010011000100100000000100100080000000610000800004020241010000020400059080088000000000000 +01000020020400000100000050088040800000000010011000100100000000100100080000000610001820004020241010000020400059080088000000000000 1658 [Cl-].OC1(C(C[NH3+])C)C2C(=CC=CC=2)C2C1=CC=CC=2 00000000000000000000000000100000000002000000000000040000010000000000000004000000004010000002002000010000000100000000000000000000 -00000000000000000000000000100042808002000000000001040010090000000000000004000000004010000002003000010000000100000000000000000000 -0000000400000080000080000010004280800200000000000104001009000000018040000400000000c010000002003000010000000100000000000000000000 -0101000400000080000080000010004280800200000000000104001009000000018040000400000000c010000002003000010010000100000000000000000000 +00000000002000000000000000100043008002000000000001040010090000000000000004000000004010000002002000010000000100000000000000000000 +0001000400200000010080000010004300800200000000000104001009000000008000000400000000c010000002002000010000000100000000000000000000 +0001000400200001010080000010004300800200000000000104001209000000008000000400000000c010000002002000010000000100000000200000000000 1659 [Si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a20a0800010080000000540400820010040400000000000001000400040000a000000000800000000000908000000000000 -40000080100020402082024000001a20a0a00010080000000540402820010040400000000000001400414040000a002001000800000000210908000000000000 -40000080100130403082024001001a20a1a00010080200000540402820018040400000000000001400414040010a002001000800000000210908000000000000 +00000010000000000000028000001800000000080000000004004000000000000000000000000010004004000002000000000000000000000088000000000000 +0112001000000000020002c000001a002000000a0200000005004000000000000000000000100010004004000002000000000001000400000588000000000000 +0112101000012080028002c000001a002000001a0200000015004000000000000000010000100010004004000002000001020001000400008588010000003000 +0116101000012180028002c000001a002000001a0200000015004000010000000200010000100010004004000002000103020001008400028588010000003000 1661 O(CCCN(CCC(C)C)CCC(C)C)C(=O)C1=CC=C(N)C=C1 -00000080000004000000000001005000000002000000000800000000000140004000000000000010004000010000000000000000000000000088000000000000 -00000080000004000002000001025200000002000020000c000000080001400040000004000000100040000500000000080000008000000400c8000001800800 -08000080000004000002000001025200000002000020400c000000080001400040000004020800100060000d00000040080000009100100400c8000005800800 -08000082000004000012000041025200080002000020400c000000080001400040000004020808110060000d00000040080000009110108400c8001005800800 +00000000000004080000000000005000000002080000000800000008000040000000000000000010004004000000000000000000000000000088000000000000 +81100002100004080012000000025000000002080000080800000008000040000200000000000010004006000000000008000000000000000088800001001000 +a11000021000040800120000000250200000020800004808000000080104400002000000000080110060060000000000080000400000000040c8800001001000 +a19000023000040800120000000250200000022800004808000000080104600002100000000080110060060000000000080000400004040040c8800001011000 1662 S(CC(CC1OCCC1)CC1C2C(=CC=CC=2)C=CC=1)CC[NH+]1CCOCC1.OC(=O)C([O-])=O -00000022000000000000000000000040002000000020004000100000010000000480000000000010006000081002020040008000000004000008000200098000 -0000002200200000400200002000204000b0000000202040015000000104000004ac0000050020d000e200081002020040008400400004000008000200098000 -0000002600200000400200002000604000b000110024a440015000100144008005ac0000071220d000e6000811220200c00084004000050c1008000a00098000 -0000802600310000400200002020604064b000110224a440015000120144008005ac0000071220d000e6000811220200c00084004000050c1008200a04098000 +0000002040000000008000000000000000200000002000400010000001011200048000000000001100600000000a000040008000000004000008000200008000 +0000002062000000188000000108010000a200000420004001d000008101120004b000010400001100e00000000a001048028008000004000008200200008000 +0000002c620200015880001081a8010000a200000420004001d200009101120004b008210480001100e00000000e00124802800801000400020834020080c002 +0000006c620200015880001081a8010000b200000420004209d200009101120024b008210580001108e00002000e001248028008010004000208340a0080c002 1663 [O-][N+](=O)C1=CC=C([N+](C)(C)C)C=C1 -00200000000000000000000000001000000000000000000000020008100000000000000000000002004000000000000000000000000000000008080000000000 -00200080000000000000000000001000200000000080000000020108100000000000080000000002004000000000000000000000000040000008080010100000 -00220080000000000008000000001000200000000080000000020108100080000000080000000002004000000000000000000002000040000008080010100000 -0022008000000000000800000000100020000000008000000002010c100080000000080000000002004000000000000000000002000040000008080010100000 +00200000000000000000000000001000000000000000000000020008180000000000000000000002004000000000000000000000000000000008000000000000 +00200080000000000000000000001000200000000080000020020008180010000000000000000002004000000001000000000000000000000008000080100000 +00200080000000000000000000001000200000000080000020020008180090000000000000000002004400000001000000000000000000000008000084100200 +00200080000000000000000000001000210000000080000020020008180090000000000000000002004400000001000000000000000000000008000084100200 1664 C(CC(CC(C)C)(C)C)(CC(C)(C)C)(C)C 0040000000000000000000000000c000000002000000000000010000000000000000000000000000000000000000000020000000010000000000000000000000 0040080000400000000000000000c000200002000000200000090000000000000000000000000000000100000000000020000000010000000008000000000000 -0050080000400000000000000000c000200002200000200000090000000000000000000000000000000100000000000030100800010000000008000000000000 -0050080000400000000000000000c004200002200000200000090000400000008000000000000000000100000000000030100800010000000008000000000000 +0050080000600000000000000000c000200002200000200000090000000000000001000000000000000100000000000020000800010000000008000000000000 +0050080000600000000002000000c000200002200000200000098000000000000001000000000000000100000000000020000880010000000008000000000000 1665 O1C2=C(C=C3C(=C2OC)C=[N+](CCCC)C=C3)OC1 -0000000000840000001000000a000840000000000010000000000000000040000100018008000000000001000000000000000000006001000008000000000000 -0000080000868000001900000a000840010008000018000000400000000060000100058008000000000041000200000000000000006001a00008010000000000 -0030080400868040001900004a00084001000a000019000000400000000061000102058008000002000041000200000800000002006001a80008018000000008 -2030080410868040401900004a00084001040a00001908000040000000006180010205c008000002000061000200000800010002006001a80008018000030008 +00080000408400000000000000000800000000000010000000000000000140000100010000000000000001000008000000001000006005000008000000000000 +0008800040840000000000000800080000000000001000002100801000016010010001000000000000000300020800060000108800600500000800c000000000 +020880024084000000a100000800080000000000001000402100809000016011010001000000000100020300020800860000108800600501204801c000000000 +020882224084800000a900000800080000000000001000402110809000016019011001000080000500020302020880860000108800600501204801c000000000 1666 S(CC(CC1OCCC1)CC1C2C(=CC=CC=2)C=CC=1)CCC1NCCCC1 -00000020000000000000004000000040002000000010004000400000010000000480000000000000086000081002020000000000000000000008000200010000 -0000002000200010400200400040204000a0000000106040015000000104040004ac2000050040c008e200081002020000000000400000000008000220010000 -0000002400200010400200400040604000a0001008186440015000000144048004ac2000071240c008f2000811220200800000004000010c1008000a68010000 -0000802400300010400200400062604004a0001008186440015000020144048004ac2000071240c008f2000811220200800002004000050c1008000a6c010004 +0000002040000100008000400000000000200000000000400040000001101000048000000000000100600000000a000000000000000000000008000200000000 +0000002062000110188100400508010020a2000004000040014000018190100404a000010400000100e00000000a000008100000000000000008200200000000 +000000ac62020118588100408588010020a2000004000040014000018190100404a008210480000100e40001000e000048100100010000000208340200804002 +001000ec62020118588100488588010020b2000004000040094000018190100424a008210480000100e40003002e100048100100010000000208340a00804002 1667 O1C2=C(C=C3C(=C2OC)C=[N+](CC2=CC=CC=C2)C=C3)OC1 -0000000000840000001000000a200840000000000000000000004000000000000100008000000000004001000002000000000000006001000008000000000000 -0000080000868000001900400a200840210008000008000001404400000000000100009000000000004001000202000000000000006001a40108010000000000 -0010080000868040009d00404a20084021080a000019000011404400000001000122009000000002004001000202000001000002006001a40188010000000008 -4010080010868440809d00404a20884021080a000019080011404400000001800122009000008002006021000202000001000002006001a40188012000020008 +0008000040840000000000000020080000000000000000000000400000000000010000000000000000400100000a000000001000006005000008000000000000 +0008800040840000000000400820080020000000000000002100401000000010010000000000001000400300020a00060000108001600504010800c000000000 +0208800240840010008100400820080020000000000000402100409000000010010000000000001100420300020a00060100108001600504214800e02000a000 +0308822a40840031008900400820180020000000002000402100409000000018010000000800001100420302020a80060100108001600504214800e02000a000 1668 OC1=CC2=C(CCC3C2(C)CCCC3(C)C)C=C1 -00000000000000000000000000000000800000000002000000000004000000020080000000004000001000000100020000000000000001100408000000000000 -40080000000000000000000000040018800000020002000000000004000000060090000000444000001000000100024010000000040001100408000800000000 -40380000000000000000000200041058801000020002000000000004800000860090000004444000001041000300024010000000040009100408000800400000 -40380000000000000000000200041058901000020002000080000004800800860090000004444000001041000300064010000000040009100408000840400000 +00000000000000000000000000000000800000000000000000000004000010020080000000004000001000000100000000000000000101000408000000000000 +00080100000000002000000400040000804000000001000000000004000010020090000000004000001000000100004010000001002101000409000800000000 +000801000000001020000044000400008060000100050000001000040000100200d0000000004000001200000100804010000001002101080409008808100000 +000c01000000001060000044000400008060000100050000001000040000100a08d0000000004000001200000100804010000003002101080409008808100000 1669 [Cl-].O(C(CCCCCC)C)C1=C(OC)C=C([NH3+])C=C1 -00000000000400000000000000100000000002000010000000000000800040000100010000000400000400010000000000000000000001001008000000000002 -02000000000400000000100000108040020002000010800000000000800060800100010000003600800400010200001000000000000001001008000000000002 -0200000000040000000010000010804002020a200010808800000000800060800100010088023600800400010200001000000004000001001008018000000202 -0200000000040000000010000010805802020a20001080880000000080006080010003008802360080240001020008100000000400000100100801800000020a +00000000000400000000000000100000000002000010000000000008800040000100010000000400000400000000000000000000000001001008000000000002 +00000000000400080000100000108040020002000010000000000008800060801100010000101600800400000200001000000000000001001008000000000002 +00000000000400080000140000108040020202000010048800040008800060811100010000121600800400000200001000000004000001001008008000000202 +00000100000400080002140000108040020202000110048800040008800060811100010000121600800400000200001002002005000001001008008000000202 1670 S(=O)(=O)(CCCCCOC1=C(OC)C=C(N)C=C1)C1=CC=CC=C1 -00004000000404000000000000009000000000000000000000000000001042000100000000800400004000000002000000000000000001000088000000000000 -10004000000404000002004080009260000000002000000021100040021042000100000000800410804000000002001000000000000001020088100000000000 -10005020008c040000820040c00892e0000000002000000021100040021042000100010000800410a04010000002001001200000000001130088100000400000 -10005020008c041000820044c00892e0040000002800000021100040021042000100010000800411a04010000002001201210000000011130088100000600000 +00004000000404000000000000009000000000000000000000000000000040000100400000800400004000000402000000000000000001000088000000000000 +0000400000060400000202408000904000000000a000000021100040000040000100400000800410804000000402001000000000004001000088000000000040 +000040000806040000820240c000904000000000a000004021104040000040000100410000802410804012000482001010000020004011100288000000000040 +001050000806040001820240c000904000040000a000004121106040000040040104410000802418804012000482001010000020004011100288000000000040 1671 S(=O)(=O)(CC1OCCC1)C -00000020000000000000000000008000002000000000100000000000000000000080000000000000000000000000020400000000000000000010000000010000 -0000002000000000000000000000a000002000000000300000000000000000020080000002000000000200000000020400000000400000400010000000010000 -0000002000000000000000000000a000002000000000300000000000000000020080000002000001000200000000020400000000400001401010000000110000 -0000002000000000000000000000a000002000000000300000000000000000020080000002000001000200000000020400000000400001401010000000110000 +00000020000000000000000000008000002000000000100000000000000010000080000000000000000000000008000400000000000000000010000000000000 +00000020000000001000000000008000002000000000100000000000080010020080000100000000008000000008000408000000000000400010000000000000 +00000020000000201000000080008000002000000000100040000000080410020080000100000000008000000008000408000000000000400010000000000000 +00000020000000201000000080008000002000000000100040000000080410020080000100000000008000000008000408000000000000400010000000000000 1672 [Cl-].O(C1=CC=C(CC2N(CC[NH+](CC)CC)C3=C(C=C(C=C3)C#N)N=2)C=C1)CC -01008000000002000000000000104100000000020010000000805000001002000000010000000004006001000000000040000000000001000028000000000000 -01008c10040002000000040000104100000008020018000000a05000801402000000010100010004006003408000800040000000020201000228024000000000 -09008c1004400244000004000018610040000c020118002200a0500080140200000001010009000400604340c00080004000000002024100a228024002000000 -09008c1004404244002024000018610040000c020119002200a0500180140210000001051009000400604360c00480004000000082024900a228024002000020 +00008008000002000000000010104100000000020018000000004001001000000000010000000004006001000400000000000000000001000008000000000000 +00008818040002200000040010104120000040020018000000004001801000010000810000000007006083488408080000400000000101000008000000080000 +10008818040042200000040010106120000040060018080001004001a01000038000810000820007006083588508088000481000000101000008000000080000 +30408818040042204000840010106120000040060018080001004001a01010038000a10000c20007816083588508088000481000000101000088200000080010 1673 [Fe+2] 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000040000000000000000 @@ -10038,40 +10038,40 @@ S(=O)(=O)(CC1OCCC1)C 00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000040000000000000000 1674 O[C@@]12C3C([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]3OC(C)[C@@H](O)C(OC)C3O)CC4)CO)CC[C@]1(C)[C@@H](C1COC(=O)C=1)CC2 -00000000800c00000000000000004000c00000000c00000000080024000008000100008000000040a41000000000020000000000008101020424000000000000 -44000000824c20080080080480004002d00000020c000000020c4024002008000110008020000040a410000080004200000000000481010b8425000020000000 -44000400924c200800800c048000400ad10400020c100000020c4026202009000110008020104840ac90000080004200022040000491010b8425504820000000 -44000400924e200804800c449000400ad10408020c102401020e4026282089000110008021104940ac90000288404200022440000495018b9425504822000000 +00002050000c00000000000040000000c00000000c00000000080004000018200100000000000040201000204008000000000000008101020420000000000000 +41002050000c000000000c0040000200c80000100c0000000408e004000018a001100002000400412010082040088100000a0001008111030420008008200000 +41002050000c800100000c0060100200c80204100c0804000408e004200018a003102003004580412010082040088300010a00010083110b0421008008240080 +41002050000c804100000c0064102a01c80204102c0904000c08e044200018a003102003004580e12010082040088300810a20410083112f0425008008340081 1675 O=C(N)CCC[N+]([O-])=O -00000000040000000000000000000000200101000000000000020000000040000000000000000013000000000000000000000000000000000000000000000000 -00000000040002000000000000000000200101000000000002020000000040000000000000000013000000000040000000000000000000000004002000000000 -00400008040002000000000000000000a00101000000000002020000000040000000000000000013000000000040000000000000000000000004002000000000 -00400008040002000000000000000000a00101000000000002020000000040000000000000000013000000000040000000000000000000000004002000000000 +00000000040000000000000000000000200100000000000000020009000040000000000000000012000000000000000000000000000000000000000000000000 +00000000040000000000000000000000200100000000000008020009000040000004000000100012000000000000000000000000000000000000400000000000 +00000040040004000000000000000000202100000000000008020009000040000004000000100012000000000000000000000000000000000000400000000000 +00000040040004000000000000000000202100000000000008020009000040000004000000100012000000000000000000000000000000000000400000000000 1676 [I-].[I-].O1C(C[N+](C)(C)C)COC1CCC1OC(C[N+](C)(C)C)CO1 -00000020000000000000000100801000000000000000000000000000000001000000000000000040080000000000000000000000000000000020000000011000 -00000020000000008000000100801000000004000000000000000000000081000000000008008040080000000000000000000880000000000020000010011000 -00000020000000008110000100801000010004000000000000000100000081008001000008008040080000000000000000000880000000000020000010011040 -02000022000000028110000100801000010004000000000010000100000081008001000008008040080000000000000000000880004000000020000010011040 +00002020000000000000000100801000000000000000000000000000001000000000000000000040000000000008000000000000000000000020000000001000 +00002028000000008000000100801000000004000000000000010020001000000001000000000040000000000008000000000000000000000020010000001200 +000220280000000280000001008010000000040000000000000100a0001000000041010000001040000000000008000000000000000000000020010000001200 +000220280000000280000001008010000000040000000000040100a0001010000041010000001040000000000008000000000000010000000020010080001220 1677 O=C1C(NCCN2CCCCC2)=CC=C(NC(=O)C)C=C1 -80000200000001000000000000000000000002080000200000001000000800000480000000000010005000000000000000000000000040000108000000000000 -80020680080001000000100000000c10008002080000200000101000000800200480000000000030005020000000000000000000000840000108200000000000 -80020680080001000000100000000c30008002080000200000101000004810200480000000000130015020000000000040402000808840000148200000000100 -80020680080001000000110100000c30008002080000201000101000004810210481040000040130015020000000000040402000808840010148200000000300 +00000200800001000000000000001000000002080008300000000000000000000080000000000010005000000000000000000000008000000108000000000000 +000002808a800100080000200000101020800208000830020000400000000000408000000000001000d400000000000000000100008000000108200000000000 +000202808b809100080800300000101020800208000838020000500000000000408000000140001100d400000008000000011110008000000108200000000000 +000203808b809100080800300000101020800209000838020004500000000000408400000960001108d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a00040000010c2000004280014040801004020000008000800000000000018004004000802000000000000000000100008000001000000 +001040000380004200a00840000010c2000004280014040801004120000008000800000008000018004004200802000000000000100000100008000001000000 1679 BrC1=C(OCCCC)C=CC(CC(=O)NO)=C1 -00000001000000000000000000001000200020000010000000006000800042000000010000000410000000000000000000100000000001000008000000000000 -00000001240000000000000000001040241020000010000000006000800062000000010000000411000000040000800000100200000001028008100000000000 -0000000124000000000010000001104024102000001080400000e000800062000000010020000411000000040000800000102200010001028008100000000000 -0000000124010000000010000101304026102000001080400000e000800062000000050020040411000000040000800000102200010001028808100000000000 +00000001000000000000000000001000200020000010000000006000800040000000010000000410000000000400000000100000000001000008000000000000 +00000001040200000000000000001440240020000010000000006000800060000000010000000411000000240400808000100000000001000008000000000040 +00000003040200004000000000081440240060000011401000006000800060000000010000002411000000240400808000100000000001000008800000000040 +00000403040200004000008000081440240060000011401020006000800060000000010100002411000100340400808000100000000001000008800100000040 1680 [Cl-].[NH3+]C(C)C 00000000000000000000000000100000000002000000000000000000000000000000000000000004000000000000000000000000000000020000000000000000 @@ -10080,64 +10080,64 @@ BrC1=C(OCCCC)C=CC(CC(=O)NO)=C1 00000000000000000000000000100000000002000000000000000000000000000000000000000004000000000000000000000000000000020000000000000000 1681 [Cl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b0280040000010210005000000002000000004000010000000000000000000008 +0000000c0000280000004080061000001480800300100210038000a00108128f22a0042000010690085000100006000000004000010000210000000000801008 +0000000c000028010000408006104000148080030010021003c000a00108128f22a0042000010690285000140006000000024000010000210000000000801008 1682 [I-].S(C(C[N+](C)(C)C)C)C1N(C2=CC=CC=C2)C(=O)C2C(=CC=CC=2)N=1 -00400000000002000011000000801000000002000000000000001000011200020000000000000000005000000002000000000000000000000408000000001000 -0040180000008200001100401080100000a002010000000001009000011220020000000000000000005004000002000000000920000000200408000000001000 -004018040000928200b100401080100000a002090000000001009000011220020000000800003002005004000002000000000920000404608408002000001000 -004018040080928200b140401080100000a002090000040001009100011221020000000800003002005004400002000000000920000404608488082000001000 +0000000000000a000011000000801080000002000000000000001000011000000000000000000000005000000202000000000000000000000408000000001000 +000000000040ca000819004000801080008002000000000001009000011008000008010000000000005000000203000200000100000000000408000004001000 +010000040040ca000899084000801080008012040000000001009000051008010008010000100002045040020203000200000100000000000408101024001000 +010000040040ca00089908400080108000801204000000000122b000051008010008030008100002045440020203000200000140010001000408101024001000 1683 S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H](N)C2=CC=CC=C2)C(C(O)=O)=C(C)C1 -00000000040000000000100010000000000000010200200001400000000008000000000000000010405020000002200000000100020004000008000000000400 -00000000040000000001904010000000100000098208200001400000000018000000000080000096405020001012200000000100020004000008000002000400 -000000000400000001819040100800001000040982082500014010000000180000000000801000964050a0001012240000000100020204000008000002400481 -000000000400000001819040100801001004040982082500014010080200d80000000000801000964050a0011012240002000100020204000108000002400481 +00000000060000000000000010010000000000010200000000400000000018000800000000000010405020000002000000000000800004000008000100000400 +40000000070000000000004010810800000000010200040041400000000018000800400000200010405020008003000080020000a04004000008000102000400 +400000000700000000808040d0910800000000010300040041c00000000018002800400000200090415020008003000084020000a04004000008100103000400 +400010000700000000808040d2911800000004010300040041c00000000018002800400000200190615020008003000084020020a04004020008100103000400 1684 [Fe-](Cl)(Cl)(Cl)Cl.[Fe-](Cl)(Cl)(Cl)Cl.[Fe-](Cl)(Cl)(Cl)Cl.[Fe+3].P(OP(=O)(N(C)C)N(C)C)(=O)(N(C)C)N(C)C.P(OP(=O)(N(C)C)N(C)C)(=O)(N(C)C)N(C)C.P(OP(=O)(N(C)C)N(C)C)(=O)(N(C)C)N(C)C -00000000000000000000020000000000800000000000000000000000000000000020000000082000004100000000000000000000400000000000000000000000 -00000000000000000000020000000000800000000000000000000000000100000020000000082000004100000000000000000000400000000000000400000002 -00000000000000000000020200000000800000000000000000001000000100000020000000082000004100000000000000000000400000000000000400000002 -00000000000000000000020200000000800000000000000000001000000100000020000000082000004100000000000000000000400000000000000400000002 +00000000000000000000020000040000000000000000000000000000000000000020000000082000004100000000000000000000400000000000000000000000 +00000100000000000000020000040000000000000000000000000000008000000020000000082000004100000000000000000000420000000000000000000000 +00000100000000000000020000040000000000000000000000000400008000000020000000082000004100000000080000000000420000000000000000000000 +00000100000000000000020000040000000000000000000000000400008000000020000000082000004100000000080000000000420000000000000000000000 1685 O1C2=C(C=CC(C(=O)N(CC)CC)=C2)OC1 -00000000000000021000000001000000000000000010000000000200000000000000008000000010000001000000000000000000004001000008000000000000 -00010000000002421000000009000000010000000010000000400200000000000000808000100410000001000000000000000000004009040008000000000000 -00010000000002421400000009000400010000000010000081400200000000000140808000100410000001000010040000008000004009040008000000020000 -00010000080002421400000009000480010000000010000081400280000000000140808000102410000001000010040000088000004009060008000000020000 +000000000000000a0000000000000000000000000110000000000200000000000000000000000010000001000008000000000000004001000008000000000000 +000000000000000a0000000018000000040000000110000401000210001000000000000000000010000003000048000000200000004001000008000000000000 +000000000000000a0002000018000000040000000110000401000211801000000002900000000010000003020048080000200000004011000408400000000000 +100000000002000a0002000118000000040000000110000401000211801002000002900000008010000003020048080000200000004111000408400000000000 1686 [Cl-].OC(C([NH2+]CC1=CC=C(OC)C=C1)C)C1=CC=CC=C1 -00000000000400000000000000100001000002000000000000084400000000000100000000000000006000000002000000000100000024000008000000000000 -00000010040400000000004008100001000002020008000009084400800000020100000000000080006402400002200000000100000024000008000000000000 -0002001006040000008000c0081800010002020208080040090844008000000201000020000000c0006402400002200000000100001024000008000000000040 -000a001006040010008000c0081800010002020208088040090846008000000201000020000000c0006402400002200000100100801025000008000000000040 +00000000000400000080000000100000000002000000000000004400000000000900000000000000006000000002000000001000000024000008000000000000 +00000010050400000080004000100000000002000000040009004400800000000900000200000000006002400002000000009000004024000008000004100000 +00000010050400000080004000100000080002000000040009004400800800000900000200000000006002400002000410009000804024000008001005105050 +00002019050400000080005000100000080402000000040009004400800800000900000200000020006002400002000410009000804034000008001005105050 1687 ClC1=NC(Cl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l-].O(C1=CC2C3=C([NH+](C)C=2C=C1)CCNCC3)C -00000000000400000004000008100000000000400002002000400000000000008100000000100000002000000000000000000000000001000088000000000000 -0000001000040040000400002810000000000040202200a000400000000000029504000000140000006000100000000000000000000009000088000000000000 -0000801000040050000400002810000000000040202200a000401000000020029504000400140a00086010100000000000000100008009000088100000100000 -0000801000044150200400406810000000000040202200a8004010000000a002b50c000400140a0008e010100000000000000100008029000088100100100000 +00080000000400000004000000100000000000400010002000400000000010000100000000000010002000000000001000000000000001000008000000000000 +00280010000400000004000000102000000000402010002000400000000010000100000020001010002000000800001010408004000009000808080000000000 +00280010000408004024000200902800000000402010002000402000000010000108001020001010002000000800011010408044000009000808280800000000 +00280010000408004024100200912800001000402010002000402202000010000108001020101090012000000800211010408044000009000888280c00000001 1690 N1C2=C(CCNCC2)C2C1=CC=CC=2 -00000000000000000004000000000000000000000002000000408000010000000000000000100400004000000002000000000000000000000002000000000000 -0000000000000000000400000000000040800000282200000140800001000000000c000200100400004000000002000000000000000000000002000000005000 -000800040000000000040000100000004080000028220000c941800001000000000c000200110400004000000142000000000100008000000012000000805000 -000800042000000008040000100000004080000028220010c941840001000000080c000200110400004000088142800000000100008000400012000000c05000 +00000000000000000004000000000000000002000000000000400000010010000000000000000410004000000002000000000000000000000002000000000000 +00000000000000000204000008000000008002002000000001400000010010000000000000000410004400400002800000000004000000040802000100000000 +0008000400020200822400010a000080008002202000000001480000010010000010000000000410004400400002800000000004000000040812000100000000 +0008001400028200862400010a000080008002202000000001480080010010200010000000000414004400400002800000000004000000040812040100000008 1691 [Si](OCCN)(OCCN)(OCCN)C 00000000000000100000000000001000000040000000000000000100000000001000000000000000000000000000000000000000000000002000000000000000 @@ -10148,32 +10148,32 @@ N1C2=C(CCNCC2)C2C1=CC=CC=2 ClC1=C(C2=C(Cl)C=CC=C2Cl)C(Cl)=CC=C1 00000000000000000000000000000000000000000000000020400000000000000000000000000000004000000002000400000000000000000008000000008000 00000000000000000000000000000020000000000000000020400002000000000000000404000000004000400002000400000004000000000008000000008000 -00000000000000000000000000000020000000000000000020404002000000000000000404000000004000400402000400000004000000104008000000008000 -00000000000000000000000000040020000000000000000220404002000000000000000404000000004000400402000400000004000000104008000000008000 +00000000000000000000000000000020000000000000000020400002000000000000000404000000004000400402000400200004000000104008000000008000 +00000000000000000000000000000020000000000000000220400002000000000000000404000000004000400402000400200004000000104008000000108000 1693 O=C1C2=C(C3C(N2CCN(C)C)=CC=CC=3)CCC1 -00000000000000000000020000000800000000000002000000801000010100000080000000100200005000000002000000000000000000000020000000000000 -00000000000000000000020000000800808000000002000001801000010100080084000000100200005800040002000000000800010004600020000000000000 -0000000600004000000002001000080080800000000a000001801002010100081084000001100200007800040006080010000800210004600020000000020800 -0000000600004000000002001000080080802000000a000001801002010102081084004001100200007800040006080010000800210004640020400000020800 +00000008000000000000020000000800000000080008000000000080010010000080000000000210005000000002000000000000000000000000000000000000 +00020008000008000200020106000800008080090008000001008080010810080080000000000210005000000002000000000000010000000000000000000008 +0002000c0000080002000201060008000080800900080000010080a00108100800a0006000000610085000000006000004000000010000010000004200000018 +0002000c0000082002000201160008001080800900080000010088a00108100800a0006000000610087000000006000004000000010000014000004200000018 1694 O(C1N(C2=CC=CC=C2)N(C2=CC=CC=C2)C(=O)C=1CCC(=O)C)C(=O)C1=CC(OC)=C(OC)C(OC)=C1 -00000080004400000000000003000018000003000000000000201000000210100100000000000410025000000002000000000000000001000008000000000000 -4200008000c400000000004003000018202203010418004001201000000210100100000030000410025000004402001800000000400009000028000000000000 -4200008000c4200002a000480304001860630301241800484120100000031010010200023000041002500000440200180000000840000d002028200000000000 -4200008000c4200042a000484304001860630385341800484120100240031010010202423010041002500000440200980000000840000d0020a8200080020000 +00000000004400080000000000000080000002000000000000001008000810100100004000000410005004000002000000001000008001000008000000200000 +2000000000441008000000400000008000200280000000000100101a010810100100004000000410005004000002001220001004748501000008004000a00002 +201400008044100800c8004002000080002002880000000001001c1a050810100100004200002412005004000003001220081004748503000008004000ac0002 +201400008044100800c8004082000080002002880000000081001c1a050810103100044200042412005115008003101a20081004768503000008004100ac0002 1695 O([C@]12C3N(CCCC)C3CN1C1=C(C(=O)C(N)=C(C1=O)C)[C@H]2COC(=O)N)C -00000000440444010000000010020000000000000210000004001000000040084000410000000250001000000802000000000080000000002000000000004000 -000000004504440100000000100200000000000c02100200040014080000e20840004100000002504a10400008020400000000800001000024000000000a4000 -201000004504440500000000100200004000000c02100202040214480800e20840004110000002504a10400088020401000000800001008024000000800e4000 -201000004504440500000000104a00004010000c02900202140214484a00e20840004114000002504a10400088020601002200800001008024000000840e4020 +00100000040444010000000010020000000000000218000008000000080040080040410000000210001104000800000000000080000000000000000000004000 +0010000005044601001000001003000000200002021a040008000098080060080040610000000210881104000c00000000000088000000000000000000084000 +001000000504460508104000110300002221000a021a04400800009c084060080040610000000210881104000c0000000001008a00000000c000000000084000 +001000000514460508104040110300042221200a021a04400800009d0840600800406100a0000250885104000c0010000001008a00000080c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e](=S)(C)C 00000000080000000000000000000000000000000000000000000000000000000000000040000000000000000000000000000000000001000000000000000000 @@ -10182,58 +10182,58 @@ OC(=O)C(N)CC1C=CCC=C1 00000000080000000000000000000000000000000000000000000000000000000000000040000000000000000000000000000000000001000000000000000000 1698 O(C1C=C2CCN(CC2=CC=1OC)C)C -00000000000400000000000002000000000000000002000010000000800000000500000000000400400000000000000000000000000001000000000000000000 -00000000000400000000000002008000000000000c02080010000008800000000500200000000400400000000000801000000000000001000000000000400000 -00000000000408000000000002008000000000000c02080010000008800000000500200040000400400000000208801002000003000001000000000000400880 -00000000080408000002000806008000000000000c02080010000008800000000500200040800400440000000208801002000003000081000000000000400880 +00000000000400000000000002000000000000000000100010000000800010000100000000000400000040000000000000000000000001000000000000000000 +00000000000480000000200002008200000000000000100018000000800010000100200000100400000040000000001000000000000001000000000001000000 +00100000000490020000200002008200000404004000108018000000808010000100200000100400000040000100001000000000000001000000000001000000 +0010000000049002000020000200a200000404004000108018000008808010000100200000100400000440000100001000002000000401000000000041000000 1699 Cl.O1C2C=CC(CN3CCCCC3)=CC=2C(=O)C(C)=C1C1=CC=CC=C1 -00000000000000000010000018020040000000080204000000024000000000002480000000000000005001000002000000000000000001000008000000000000 -000004080420000000100040180204500000000a020400000142400000004000a48000000000004000500100000240000000000000080100a008008000000010 -02000408042000000090004018020c500000000a020400000162400000004040a58800000000054000500100020340000100000000080108a008008000800838 -02008409042000800890404018020c500000000b020400000162400000014040a58800000000054000500100020340000340004000088108a008008000800838 +00080000400000000000000010020000000000080204100000024000000000002080000000000000005001000002000000000000000005000008000000000000 +000800004600000000000040180200100000000802041002810240000000000028a0000000000000005001000002000200008000000805002008240000040080 +000810004600140000800040180210100080000802041002832240000010040028e0000000404000015001000202000200008802000805002008240000040080 +0288108046001400008001401c0210100080000802041002832240000050040028e0100000406000215001000202000200008802100805002008240000040080 1700 Cl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l-].[Cl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e0008004001800000000000110800004000100000880000400001000100000490000000000000000500002000200000000000000000004080000000000401 1702 ClCC(O)COCCCC -04000000000000000000800000001000000000000010000000004000000040000000010000000000000000000010000000000000000004000080000000000000 -44000000000010000000880000001000040000000010000000004000000060000000010080000000000000000010000000000000000004080080000000000000 -44000100000010000000880008001000040000000010000000004000000060000000010080000000000020000210000000000000000004080080008000000000 -44000100000010000000880008001100040000000010000000004000000060000000010080000000000220000212000000000000000004080080008000000000 +04000000000000000000800000001000000000000010000000000000000040000000010000000000000000000010000000000000000004000080000000000010 +04000000000010000000800000001000040000000010000000000000000060000000050000000000000001020010000000000000000004080080000000000010 +04000100000010020000880000001000040000000010000200000000000060000000050000000000400001020010000000000000000004080080000000000010 +04000100000010020000880000001000040000001010000200400000000060000000050000000000400005020010000000000000000004080080000000000010 1703 N(C1=NC(NC)=NC(NC)=N1)(C)C -00000008000000000000020000080000000000000000000000000000001000000000000000000000000000000200000000001000000000002000000000000000 -00001008000000140000020000080000000000000000000000420000001000800000000000000000020000000200000000001000000000002000000000000000 -00001008000000140000020000080000000800000000100000420000001004800000002000000000020000000200800000001000000000002000000040000000 -00001008000800140000020000080000000800000000100000420000001004800000002000100000020000000200880000001000040000002000000040000000 +00000000000000000000020000080000000000000000000000000000001000000000000000000000000000000200000000401000000000002000000000000000 +00001000000000000200020004081800000000000000000000020000001000000000000000000000020000000200000000401000000000002000000000000000 +01001000000000000200020004081800000000000000000000820002001004000000000000000000020000000200000000401000800000002000200000000000 +01001000000000000200020004081800000000000000000002820002001004100000000000080000020000000200000000401000800000802000200000000000 1704 Cl.O=C(/N=C(\C(CN(C)C)C)/C1=CC=CC=C1)CC1=CC=CC=C1 -00000080000000000200020001000800200002000004000000004800000000200000000000000010004000000002000000000000000000100008000000000000 -00800080000000000200024001000800220002000804002001004800000000200000040000000090005000010002000000000000000000101908000000000000 -00800080000000000280024001000800220002000834012001004800000000200000040100000090005088010012000001000000800010101908000000000000 -0080108000000000028002400110080022000201083401a001104800000000200000040100000090805088410012000001000000800010101908000000000000 +00000080000000080200020000000800200002000004000000004800000000200000000000000010004000000002000000000000000000100008000000000000 +00000080000000080200024000000800200002000806000001004804008000200000000000000090445000010002000000000000000000100109000000040000 +0000908000000008028002400000082020000200088600000108480400802020004000400000009044500001000200000100000000000010010b000100040000 +0200908010000008028002600000082020000200088600000108480400802020014000400000009044500001000200000100600000000010010b000100040000 1705 S1C2=C(C=C(O)C=C2)C(CC(O)=O)=C1 -00002000000000000000000008000000200000000000000000000000000000000000000000000010000000080100000000140000000005200408000000000000 -00002000000000000009820008000020200000000200000000000000000000000000000000000010100000080180000010140000040005200408400000000000 -00002000000000000009820008004020208200000200000002000000000000100002000002000010100000080180000011140020040005200408400000000004 -0000200000000000000982000800402020820400020100000200000000000010000a000002000010100000080180000011140020040005200408400000000004 +00082000000000000000000000000000200000000000000000000000000000000080000000000011000000000100000000040000000005200408000000000000 +000820000100000000000000000020202000000000000000000000000000000000800c4000000011000000000100000010040000002005200448c00000000000 +240820000100000020040000000020202000000000000000000000040000810000800c4000000011000000802100000010040000002005200458c00000000000 +240820000100000020040000000020202000000000080000000000040000810000840c4000000011008000802110000010040000002005200458c00000000000 1706 O=NN(C1=CC=C(/N=N/C2=CC=CC=C2)C=C1)C -00000000000000000000020000000000000080000000000000080080000000000000400000000000204000000002000000000000000000000008000000000000 -000000000000000200000240000000000000800000000000010800a000100000000440010000000020400200000a010400000000000000000008080000000000 -000000000800000200800240000000000000800001000000010800a000100000000442010000020020402200080a010400000000000000080008280000000100 -000001000850000200800240000000000c00800001000000010800a000100000000442010000020020402600080a210400000000000000080008280000000100 +00000000000000000000020200000000000090000000000000000080000000000000400000000000004000000002000000000000000000000008000000000000 +0000000000000000000002420000000480009000200000000100008000100000000040010000000800400000000a010400000000000000200008080000000000 +000000000800000000a002620000000480019000210000100100008000100000000042010000020800400000000a010400000000000000200008080000002000 +000000000800000000a002620000400480019000218000100100008000110000000042010000020800400000000a2104000000010000002000080d0000002000 1707 O(C1=NC(OC)=NC(N)=N1)C 00000000000404000000000000000000000000100000000000040000001000000100000000000000000000000000000000000000000000000000000000000000 @@ -10242,10 +10242,10 @@ O(C1=NC(OC)=NC(N)=N1)C 20000000000404080000000000000000000008100040000000048000401022000100000000000000001000010000000400000000020000000000000000000002 1708 [Cl-].O1C2C(=CC=CC=2)N(CCC[NH+](C)C)C(=O)C2=C1C=CC([N+]([O-])=O)=C2 -010000000000000000000000881000000040000000000000000210080000400020000000000000020050010000020000000000000000010000a8080000000000 -010040000002000000000000981000200040000000000000114210080000400820000900400804022050010040020000000000000000410000a8080000100000 -0308400000020020000000009c10002000400000000280001142100800204008a0000940400804032050010040060000000000000000510800a80c0000100010 -0308400000020020000400009cd0002a00400020800280001142100802204008a0000940400804032050010040060008000000040000510800a80c0000104010 +000800080000000000000000001000000040000000080000000210090800400020000000000000020050010000020000000000000000010000a8000000000000 +080800080000000000020400881040800040000100080000a10210090800400860000000000000020050010000030010000000001000010600a8080000000000 +080800480020001000020600881240900040001100088000a10219090800400860000100000000020050010000070010000008003000010640a8080040028000 +280808480020001000020600881241900040001100489000a112190928004018600001000000020a0050010000070010004008003000010648a8080040028000 1709 ClC(=S)N(C)C 00000000000000000000020000000000000000000000000000000000000000000000000000000000000000000020000010800000000000000000000080000000 @@ -10254,100 +10254,100 @@ ClC(=S)N(C)C 00000000000000000000020000000000000000000000000000000000000000000000000000000000000000000020000010800000000000000000000280000000 1710 [Ca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a0 +206000000000040002000000020000202100400000000010000000102014000040040000120803020110004002000000040000800000002000000000080080a0 1711 O=C(CC(C)C)/C=C(/C)\C 00000000000000000000000000004000004002000200000000000000000000000000000000000030000000000000000000008000000000000000000000000000 -0000010000000000000000000202400000400a000200000000000000000000000000000800000030000000000000000000008000000000000000000000000000 -0000010000000000000000000202400000400a000200000000000000000001000000000800000030000000000000000000008000000000000000000001000000 -0000010000000000000000000202400000400a000200000000000000000001000000000800000030000000000000000000008000000000000000000001000000 +0000010000000000000000000202400000400a000200000000000000000000000000000000000030000000080000000000008000000000000000000000000000 +0000010000080020000000000202400020400a000200000000000000000000000000000000000030000000080000000000008000000000000000000000000000 +0000010000080020000000000202400020400a000200000000000000000000000000000000000030000000080000000000008000000000000000000000000000 1712 [Cl-].OC(C([NH2+]CC(CC)CC)C)C1=CC=CC=C1 -00000000000000000000000000100002000002000010004000080400000000000000000000000000004020000002000000000100000024000008000000000000 -00000000000000000000004008100402000002020018004001080400000020000000000000000080004420000002000000000100090024000008000000000000 -0000000000000080008000c00818040200000a020018004001080400000020000000002000000080004420000002400000000100090024000008000000000040 -0000000000000080008000c00818040200000a020018004001080400000020000000002000000080004420000002400000000500c90024000008000000800040 +00000000000000000080000000100002000002000010004000000400000000000800000000000000004000000002000010000000000024000008000000000000 +00000000010000000080004000100002000002000010044001000410000000000800000200000000804000000002000010000040000024000008000400100000 +00000000010000000080004000100002000002000010044001000410000000000802000200000000804000100002000010000240800024000008000401101010 +0000000005000000008000400010080200000200001c044001000410000000000802000200000000804000100002000010000240800024000008200401101010 1713 O=C1CCC(C(CC)(C)C)CC1 -00000000000000000000000000008001000000000012000000000000000000000000000000000000201000000000020000000000000000000000200000020000 -00000000000000000000000200008001400000000012000000000000000000000800000000000000201000000000030000000000000000002000200000020080 -00000000000000000000008201008001400000000012000090000000000000000800000000000000201000000000030000000000000002002000200000020080 -00000000000000000000008201008001400000000012000090000000000000000800000000000000201000000000030000000000000002002000200000020084 +00000000000000000000000000008001000000000010000000000000000010000000000000000000201000000000000000000000000000000000200000020000 +00000000000000000000000000008001000000000010000000000000008010000000000000000000201200000000010000000000000000408000200000020008 +00000000000000000008000000008001000000000050080000000000008010000000000000000000201200000000010000000800000000409000200000020008 +00000000000000000008000000008001000000000050080000000000008010000000000000000000201200000000010000000800010000409000200000020008 1714 N(N)C(CC1=CC=C(C(C)C)C=C1)C -00000000000000000000000000020000000002000000000000004000000000000000000000000000206000000000000000008100000000000008000000000010 -0004000004000000000004000002000000000a000000000000004000800000000020000000180000206000000200000000008100020000000008000000000010 -0004000004100000000004000002000000000a0000000000000040008000000000200000021800002060000002c0000008008100020040000008000000000010 -0004000004100000000004000002000000000a0000000000008040008000000000201000021800002060000002c0000008008100020040000009000002000010 +00000000000000000000000000020000000002000000000000004000000000000800000000000000206000000000000000008000000000000008000000000010 +0004000004000000000004000002000004000a000000000000004000800000000800100000000000206004001200000000008000000000000008000000000010 +0004000004000000000004000002000004000a000000000000004008880000000800100002000000206004001280000010008000000040000008000000000010 +0004000004000000000004000002000004000a000000000000804008880000000800100002000000206004001280000010408000000048000008000000000010 1715 [Si](OCCN(C)C)(C)(C)C -00000000000000000000020000001800000000000000000000000000000100001000000000000000000000000000000000000000000000002000000004000000 -00000000000000000000020000001800008000000000000001000000000100001000000000000000000000000000000000000800000010002000000104000000 -00000000000000002000020000001800008000000000000001000000000100001000000000000000000400000000000010000800000010002000000104000000 -00000000000000002000020000001800008000000000000001000000000100001000000000000000000400000000000010000800000010002000000104000000 +00000000000000000000020000001800000000080000000000000000000000001000000000000000000000000000000000000000000000002000000004000000 +00000000000000000200020000001c00000000080200000000000000000000001000000000000000000000000000000000000000000010002000000104000000 +00000000000000000200020800001c00000000080200000000000000000000001000000000000000000000000000000000000000100010002000000104000100 +00000000000000000200020800001c00000000080200000000000000000000001000000000000000000000000000000000000000100010002000000104000100 1716 S(OC1=CC2CC=C3C4C(C(=O)CC4)(C)CCC3C=2C=C1)(O)(=O)=O -0002800000000000000000000000800080000000000200010000000600200000000000001000000000300000000002000000100000000100000c000001000100 -0202801000000000000001000000800880000000400600010000000600200000100010001000000000302010000002000000108001011100000c000001001108 -0602801000000000000001000000800880100000c20600010001000680200100100210001400000200302010010022100000108081011500000c002001401108 -06028010200000000800814000008008c0100000c20600010001000680200100100210001420000200302010030022100000128081011710000d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lC1C=C2C3=C(C(OC2=CC=1O)(C)C)CCCC3 -000000000080000000000000c0000000800000000002000000000000010008000080000000100000200000000000000400000000000001000400000000008000 -000040000080008100000000c0000000800000000003006100000000010008000080400080100010200800000000020400800000000001000400000000008000 -000041000090808108000000c0010000800000000003006140000000010008000080400080100010200800004810020440800040040001000400800000008000 -00004100009088a108000000c0010100800000000003006140000000010008000080400082100810200800004810020440800040040001000400800000008000 +00000000008000000000000040000000800000000000000000000000010018000080000000000010200000000000000400000000000001000420000000008000 +00000000008008001000080144000000800000000400000000000000010018000080001200000010200000000000020400808000000001000420400000008000 +010010000082080010000c01440005008000000004000002000000000100180000900212000000102000c0000000020400808001000001100422400000008000 +010010000082080018000c01441005008000080004000002000100200100180000900212000000102200c0000000020400808081000001100422400000008000 1718 C(C(C)C)(CC)(CC)C -00002000000000000000000000008000000002000010000000000000000000000000000000000000000000000000000000000000000000000000200000040000 -00002000000000000000000000008000000002001010000000000000000000000000000000000000000000000000000000800000000000000000200000040000 -00002000000000000000000000008000000002001010000000000000000000000000000000000000000000000000000000800000000000000000200000040000 -00002000000000000000000000008000000002001010000000000000000000000000000000000000000000000000000000800000000000000000200000040000 +0000000000000000000000000000800000000a000010000000000000000000000000000000000000000000000000000000000000000000000000200000040000 +0000000000000000000000000011800000000a000010000000000000000000000000000001000000000000000000000000000000000000000000200000040000 +0000000000000000000000000011800000000a000010000000000000000000000000000001000000000000000000000000000000000000000000200000040000 +0000000000000000000000000011800000000a000010000000000000000000000000000001000000000000000000000000000000000000000000200000040000 1719 C12C3C4=C(C=CC=3C(=CC1=CC1C(C=2C=C4)=CC=CC=1)C)C -00000000100000000000000008000040000000000200000020000000010000000000000000000000004000000002000000000000000001000008000000000000 -04000000102080000004000008000050008020000200000061000000010400000020000004400000004000000002010010000000000001000008000000000000 -0410004410608104000400000a000050008020000200080061000000014400080121100004400000004200800182010410000000000001000008000008000400 -0410005450608104820400000a000050008020000280880061000000014400088121100204400000104200802182010410040000000005000008000008000400 +00080000500000000000000000000040000000000200000020000000010000000000000000000000004000000002000000000000000001000008000000000000 +80080000500000000000020000000040148000020200000023040020010800100000000000000000084000000002010000000000000001000008224000000000 +800a0004500440000000020000080044948000020280000023240020010800500100000000800000084000a00002010000000080000001000008224000100000 +800a0004500440000001020000080064948000020280000023250020014800500110804000802000084000a00002012010000480000001000808224000100000 1720 ClC1=C(NC(OCCN(C)C)=O)C(Cl)=CC(OCCC)=C1 -00000000000000000000020000001800000000000010000000400200000102004000010000000010002000000000000400000000000009000100000000008000 -00000000000010000000020000801881008080000010000000400200800102004000010000000010002000000000000600000800080009000900000200808010 -00000080800010000000020000801881028080000010000000400200800102014000010000000011002900000000000600040880080209000d00000200c08010 -00000080800010000000020000801881028080000010800200400200800102014000010004000011002900000004000600040880280289008f00000200c08010 +00000000000000000000020200001800000000080010000000400000000000000000010000000010002004000400000400000000000009000100000000008000 +00100001000000000240020202001800000000080210020010400000020000000000010000000010002404008400000400000000000009008100000200008010 +0010000100000000024002020200188000000008021002001240000002000000000081000000001000240400840000048000000000000b00818100020404a050 +0010000120000000024002420200188000040008021002001240000002000000000081100000001000240400840122068000000000000b20818100020404a050 1721 OC(CCCN1CCN(C2C(OC)=CC=CC=2)CC1)C1=CC(OC)=C(OC)C(OC)=C1 -00000000000400000800000002000010000000080000000000001000000040000500000000000400005000010002040000000100000005000000000000000000 -42000000800c00000904100002000015002000080428000001001000400040280500000000000400005000010002041000000100400005100200000000000000 -42000000800c0001090414040204001500240008046800000100100140024028050204000400040800500001020604101000010040020d104200000008000000 -42000020800c0001092414240204001500240048046800000100100140024028050204000400042840500001020614101000010040020d106208004088080000 +00000000000400000000000000000000000000880008100000000008000040000900000000000400005000000002040000001000008005000000000000000000 +0000000000040000000000400000012000000088000810200100000a000040082900080001000400005400400002041000001104108205000000006002000002 +0000040000040001000000400010012000004288000810200100080a0000c0082900080001040400885400404006041008281164108205000000006002000402 +40000400000400010000004000100120000042a8000a10202100080a0000c18829000800010404018854104040060510082851e4108245002000006002200402 1722 O=C(NCC#CCN1CCCCC1)CCC -00000000000000000000000000000000400001080010000000000800800000000480010000000014000000000000000000000000000000000008000000000000 -00000020002000000000000010400410408001080030000000000800800000000480010000000014000010000040000000100000000800000008000000000000 -00000120002000000000000010400c10408101080030000008000800800000000480810000008114001010010840100000100000000800000008000000000000 -00000120002000000000000010400c1040a10108003000040c002800800002000480810000008114001010010840100000100400000800000008000020000000 +00008000000000000000000000000000400000080010100000000008800000000080010400000014000000000000000000000000000000000000000000000000 +00008040020000000000000000000010400000082010100200000008800080000080010400800014400000800000000000100000000000000400000000000000 +00008040020050000000000000000010400000082210100200000008800880000082010400c00016400800802000000002100000000000040400000000000000 +00008040020058200000000080000010400000082210100208000008800880000082010400c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c001000000001 +0000000001080000008001400288020014080000000040000100000001000000200000000000000000684000000200000000000008018000102c001000000001 1724 S1CC(C2=CC=CC=C2)C(O)(C2=CC=C(OCCN3CCCC3)C=C2)C2=C1C=C(OC)C=C2 -00000000000400000000000000001000000000080000000000001000000002000580000000004000006001004002002000100008004101200008000000000000 -00000490000400040000104000001420000001080000000001001000000042020580000010004000006001744202002000100809004909300019000000800000 -00000490048c000400c0124000001420400401080000018001001000001852022580080050004000086001744202002008300809004909300819000002800000 -08020494048c410400c01250000494304004012c0001018001001000081852022580080050004000086001744202002008300809004909300819000002800000 +00000000000400000000000000011000000000080008100000000000004000000180000000004000006001004402000000000008000101200008000100000000 +810004110204002400000040000110000000002800091002010020000040000041c0000010004000006401444602000080008808000109300008000100000000 +810084190204102400c80240880110004000002800091002010025000040000051c00800100040000864014c4612000080008808040109380008008120000040 +810084190204112400e80240c88110004000002d00091002010025202040000051c00900100040080864014c4633000080108808040109380008008160000054 1725 O([C@]12C3N(C(=O)CCCC)C3CN1C1=C(C(=O)C(N)=C(C1=O)C)[C@H]2COC(=O)N)C -00000000440444010000000010020000000001000210000004000000000040084000410000000250001000000806000000000080000800000000000000004000 -000001004504440100000000100200000000011402100200040004080008620840004100000002504a1048000806000000004080000900000400000000084000 -210001004504440500002000100a00004000011402100200040204480008620841006110000002504a10480088068000000040800209008004000000800a4000 -210001004504450500002000500a00004200011402900200440204484208660841206110000002504a30480088069001000050800209008004000000840a4000 +00100000040444010000000010020000000000000210000008000008000040080040410000001210001104000800000000000080000800000000000000004000 +20100000050444010050000210030000002000000212040008040098000060080040410002001210081104000c00000000000088000810000000000000084000 +20100800050644050850400210030000222300000212040008040098004061080040410002001210081104000c0000000001008a0008100080100000080c4000 +20100800051644050a504002100300002223200202120400080400990040610a0040410006001210085104000c0010000009008a0048100280100000080c4000 1726 [Ir-2](Cl)(Cl)(Cl)(Cl)(Cl)Cl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d0000000210000080400040011000000010008440108080000001000102000400018000804209000000210000028000 -000200000000880000000004001080400d0000400210804080500040015800000010008440108080000001000102000400418000804209000000210000028000 +00000000400000000000000000108000000000000210000000000000011000000000000000000000000001000008000400000000004001000000200000020000 +80000000400008000000000000108000000000000210000001000010011000000000000000000090400001000008000600010000a04001400000200200020000 +80002000400008001000400000108000000000000210000001000010111000000000900002000090400005000208008600014000a04001410000200204020000 +80002000440008201040400000108000000000040210000001000010111000000000b00012000090400005000208008600094000a14001410000200204020000 1728 S=C(OCCN(C)C)C1=CC=CC=C1 -00000000000000000000020001001800000000000010000000000000000100004000000000000000004000000002000000800000000000000008000000000000 -00800000000000000000024001001800008000000010000001000000000100004000000000000000004200010002000000800800001000000808000000000000 -00800000000000082080024001001800008000000090000001002000000100004000000100000000004300010002000000800800001000000808000000000000 -0080000000000008a080024009001800008000000090000001022000000100004000000100000000004300010002000000800800001000000808000000000800 +00000000000000080000020000001800000000080000000000000000000000000000000000000000004004000002000000800000000000000008008000000000 +00100000000000080200024000001800002000080200000001000000008000000000000000000000004004000002000000800000000000020008408000040000 +00100000000000082280a24000001800002000080280000001000000008000000000000000000000004006000002000000800000000000020808408000042000 +00100000000000082280a24000001800002000080288000001000000008000000000000000000000004006000002001080800400000000020808408000042000 1729 N(C1=CC=C(/N=N/C2C(C)=CC=CC=2)C=C1)C -00000200080000000000000000080040000080000200000000000000000000000000000000000000004000000002000000000000000000002008000000000000 -0000028008200000000240001008004000008000020000000100008000100000000000000000000000400000000a0004000000000000000020080c0020000000 -0000028008200000000240001008104000028000020000000100008000140000104002000000000000400000002a0004000000000020040020080c0020000000 -0000028018200000000240001008104000028400020000000100008000140000104002000000000002400004002a0004002000000030040020080c0020000000 +00000200000000000000000000080040000080000200000000000000000000000000000000000000084000000002000000000000000000002008000000000000 +0000028008200000000200000008004000008000020000000100000000100400000200800000020008400000000a000400000000000000002008080000000400 +0000028408200000000200000008084000008020020000000100020000140400000202800000020088400000000a010400000000000004002008880000000400 +0000028408201000000200000008084000008020020000000100020000140400000222800000020088400004000a010410000800000004002408880000000400 1730 IC1=CC(CC(CCCC)C(O)=O)=CC(I)=C1O -00000000000000000001000000000000000080000010000000004004000040000000010000000010002000090000200000000000000005000400000100000000 -00000008000001000001200000000000000080000010000000004004000060000000010000000010026000090100200808010000000205000400000500000000 -00002008000001000001200000000000000080000010000000804004000068000000010000000010026001090300200808010800800a05000400000500000000 -02002008000001000001200008010000000080000010000100804004000068000010010000000010026001090300200808010800800a05000400004500000000 +0000000000000000000000000000000000008000081000000000400c000040000000010000000010002000080000200000000000000005000400000100000000 +0000000000000000000000000000800000008000081000000004400c000060004000210040000010006000080100201000010000004205000400000100000000 +0800000400000000000000100000800000008000081000800004420c000061004000210040000012006000080100201000010000404205080400000100000000 +0800000400000080000000100000800000008000081000800004420c030061004000210040080012006000080100201100010000404205080400000100000000 1731 O(C1=CC(C2C(N)C2)=CC(OC)=C1OC)C -00000000000404000000000002000010000000000000000000000000000000000100010000000400000080000000000004000000004001000000000000000000 -42000000000404000000002002000010000000000408000000000000000000000100010800000400000080000000001004000004404001000000008000000000 -4200000400040c000000002002000010000000000408000000000000000200000102010800000400000080000000001004000004404011000002008000001000 -4200000400040c000000002002000010000000100408000000000000000200000102010a00000400000081000000001004000004404011000002088010001000 +00000000000404000000000000000000000000000000000000000000004000001100000000000400000080000000000000001000008001000000000020000000 +00010000008404000000000800000000000000000000000000000002004000001100000000008440000080000000001000001004108001000000004020000002 +00010000008405000000000800000000000000000000000000000002004000001100000000008440000080200000001008081004108001000000004820010006 +00010200008405000000000800000000000400040000000000000202004000001100000000008440000080200000001008081004108001010000004820010006 1732 C(C1C2C(=CC=CC=2)C=CC=1)(C)(C)C -00000000000000000000000000008040000000000010000000000000010000400000000000000000004000000002000000000000000000000008000000000000 -0000000000200000000000080000804000800004001000000110000401000040000000000c000040004000000002000000000000000000000008000000000000 -0000000400200800000000080000804000804014001004000110000401000040000000000c000040004000000106000000000000200000000008000400040000 -0000000400200800000000080000804000804014001004000110000401080040000000000c000040004000000106000000000000200000000008000400040000 +00000000400000000000000000008000000000000010000000000000010000400000000000000000004000000002000000000000000000000008000000000000 +0000000040000000000000080002800000820000001000000100000401000040002000000c000000004000000002000000000000000000000008200000000000 +0000000440000000400000080002800000824000001000000100000401000040002000000c800004004000000002000000000000800420000009200000800000 +0000000440000000400000080002800000824000001000000100000401000040002000000c800004004000000002000000000000800420000009200000800008 1733 O(C1C(N2CCCCC2)CCCC1)C(=O)NC1=C(C)C=C(C)C=C1C -000000001000008000000000000000400000000002000000000002002000000004800000000000100000000000020a0000000080000009000100000000000000 -000200001000108000000001080004d84000004002200000000002082000000004800080000040100000000000020a8000000080000009000300000000000000 -00020002100018800001008108010cd84000004002240004000002092000000004800080000042120000000000020a8004000290000009020300000000080800 -00022002140019800001008108010cd840000040022400040000020920000000048000c0000042120040000002020ac024000290000009020300000040080800 +00000000100000800000000200000040000000800200100008000000000010000080000000000010000000000000000000000080000009000100000100000000 +04202000120000c00000000204000058000000c00200100208004000000810000880008000000010210400000000000000000080000009000100020100000000 +04202000120000c0000000020400005c000000c20200100208004000000810200c88808102400012210400000000200840000080000009204100028100000000 +04202000120010c0080000020408005c002008c20200110208004000100810200c88808102400012210400000000200840000480000109204100028100000000 1734 [Cl-].O1C2C=C3C(CC(CC)C)=[NH+]C(C)=CC3=CC=2OC1 -00000000000000000000000000100042000002000210000000000001010000000000008010000000002001010000000000000000004005000000000000000000 -0400000000100800024000000010004201000a000210000001400041010000000000008010100000002001010280000000000000004005000000010000000000 -8400800000100800024000000010004205000a00021000008150004901000000000000801010000200200181028000000000a00000400d000000010000000000 -8400800000100800024000000010104205000a40021000008150004901400200000082a01010000200200181428000080000a00000400d000000210000000000 +00000000400000000000000000100002000002000210000000000001010000000000000010002000002001000008000000000000004005000000000000000000 +00000201401008000000000000100102000002000210000001000011010000000000000010002010002001000288000200400000204005000000008000000000 +00000201401008001000000000100102000002001210000001000211010000000000900092002410002001000a88000200480020204005000004008000000000 +00000201441008001000000000100112400002041650000001000211010000000200900092202410002003000a88000200490020204005000004008000000000 1735 OC1C2(CN3C(CC)(CC)N(C2)CC1(C3)C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000000000000000040100000000030000000000000000000000000000400000000004001000002000100000000000000000508000000000000 -0000000000000000000000400000004010000000403000080100200000008080000100040000000020400100000200010000000000000000070c000000000000 -0000000000000800008000480000004110000000403000090100200000088080080100040000000020400100000200010040000000000000070c040000000000 -008000000000080000800048000000c110000000423000090100200000088080080100040000000020400100000200010040000000008040070c040000000000 +00000000000000000000000000000040110000000010000000000000000000000000000000000000004001000002000100000000000000000518000000000000 +00000000000000400000004010000040110000000010000001100000000080800000000100000000004001100002000100400000008000000518000000000000 +00000000000008400080004010000040110000000010000101100000000080a00000000100000000004081100002000300400000808000400518000000000020 +00000000000028400080004010000040110001000010000101100000000080a000000001000000000040811000020a0300400000808000400518000000000024 1736 S(CC(O[C@@H]1C2(C)C(C3C(CC2)C2(C)C(=CC(=O)CC2)CC3)CC1)=O)CC -00000000000000000000000000008020b20008100012000000000004000000000000000000000010001000004000020000000080000001300000000200000000 -00000000810000050109000000108020ba0008120012018000000004020000081088000000000010201000004400020000000080001001300000000200000002 -08000080810000050109300094188020ba20091200120180000000040200008810884000010000102010000064000200000000a0203001300000040a40000002 -08080280810000052109300094188020ba20091200120180000000040260008810c84000010010142010000066000200000000b0203001b40100040a40000002 +00000000000000000040000000008020920000000010000000000004000010001000000000000010001000004000000000000080000101200000000200000000 +0080000000000000404824000000a020920000120010020000000084000010001000008000080092211000004400000000100080002101200000000200000000 +0280001000000010424824404000a020922228120018020200000084000010201020008000080096211200004420004010100080102101200000000200000000 +0680001000000010424824404000a420922228120018020200000094000110201024408002081096231200004420204052100090102101204000000200000100 1737 ClC1=CC=C(C2OCC(N)(C)CO2)C=C1 -00008000000000000000000000000000800000000000000000000000400000000000000000000000004000000000000000002000004020000008000000018008 -00008000000000000000000000000000800200000020000100000000400004000000000000000000004000400080004004002000404020800008000000018008 -00008400000000002010000000000000800200000020000100000000400004000000008000002800004000400080804004002000404020800008000000018008 -00008400000000002010000000400000800200000020000100000000420004000000108000002800004000400080804004002400404020800008000000018008 +00008000000000020000000000000000800000000000000000000000004000000000000000000000004000000008000000002000000020000008000000008008 +00008000000000020000004000000000800000000100000100000000005000880000000000000800004000600008000000002000400020000008000000008008 +00008000000000021000004000000000800000000100000100000000005040880000080000000800004010600008002200002000400024080008000000008008 +00008000000000025000004000000000800000000100000100000000005040880000083000000800004010600008002200002000400024080008000000008008 1738 O1C(COC2C3=C(C(=O)C4=C(C3=O)C(O)=CC=C4)C=CC=2)C(O)C(O)C(O)C1O -00000000010000000000000008020010000000000800000024000000000022000004000000000000005000000002000000000000000000000428000000000000 -00000004010800000000002008020210000040001a0000002400000000802a000004000004000000005080485002000000000000010000020628040000000000 -00000004010800080000012008020210000061001a0015002408000008802a08000c000004000008805080495202400000000000010002020638040000020000 -10000004010a00080100012008020210000061001a001500244800400c802a08000c0000040000088050804972034020000000000100020206f8040200020010 +00180000000000000000000000020000000000000800000020000000000020000000000000000000005000000402000000000000208000000428000000100000 +00180040000000008002000000020000000000001800000520000000000030010000000024000000005000504483000000000000208000400428000000100010 +011840400008010880020000000600100000000018000005200000000000300d000000002400000020500050449300080004000024800040046a380000310010 +011840500008010880020000000600100120000018000105240080010000300d00000000260000002050005044b300080044000424800040046a380200318010 1739 [N+](CCN1CCN(CC[N+](CC2=CC=CC=C2)(CC)CC)CC1)(CC1=CC=CC=C1)(CC)CC -00000000000000000000000100000020000000080010004000005000000020000400000000000000004000000002000000000000000000000008000000000000 -00000400080000000200104100000020a00000080010004001005000400020000400000000000000004000020002002000000000000000000108000000000000 -04000400080000000280104100000020a0000028001000400100500040042000040000000000000000440002000200200100000000000030010c000004000000 -04020400080000100280104110000020a0000028001000400103500040042001040000000000000000440002000204200100000000000030010c000004000000 +00000000000000000000000100000020000000080018104000004000000020000000000000000000004000000002000000000000000000000008000000000000 +00000000080000000000004100200020a00000080018104001004000000020000000000000000000004400030002002000000000000000000108000000000000 +20000000088000000080004100200020a00000280018104001004000000020000000000000000000004400030002002001000000000000002108000004000020 +24020000088000000180004100200020a00000280018104001004200000020000080000000000000004400030002002001000000000000802108000004000020 1740 [Cl-].O(C12CCCC(C3C1=CC=CC=3)C1C2=CC=CC=1)CC[NH+](C)C -01000100000000000000000000101000004000000000000000060004000000000080000000000000004100000002020000000000000000000080000001000000 -01010100000000030000000000101002004000000000000001060014000000000280000000080000004180000002038000000000000400800080000001000008 -01010100000100030020800000101102004004000000000001061014000000004281000010081000004180000022838000000000000400800080000401000028 -010101000001044300208000001055020040040000000000010610140000000042810000100c1000804180400022838000000000000400800080000401000028 +00000300000000100000000000101000004000000000000000040005000010000080000000000000004100000002000000000000000000000080000000000000 +08008308000000100001000000101002004000000000000001040005000010400080000040000000004100000002001008000000004000810080000020000000 +08008308002000100101900000101002004000000000400003040005040011400080000040000100004108000022001008000000005100810080000030000000 +0804c3080020401001019000001010020040000000004000030400050400114008800000400001000041080000220011080000500051008100a0000030000001 1741 O(C1=C(N)C=CC(/N=N/C2=CC=C(OC)C=C2)=C1)C 00000000000404000000000000000000000080000000000000000000000000000100000000000400006000000002000000000000000021000008000000000000 -0000001000040400000000000000000000008000000800000000400000100002010000000000040100600240000a001400000000000021000008080000000000 -0000001008040500000000404000000000008000000800000000402080100002010002000000044100600240000a001401000000004021000408080000000000 -0000001008840500020000404000000000008000000800000000402080100002010002100000045100600240000a001401004800004021000408082000000800 +0000001000040400000000000000000000008000000800000000400000100002010000000000040100600240000a001400008000000021000008080000000000 +0000001008040500000000404000000008008000000800000000402080100002010002000000044100600240000a001401008000004021000408080000000000 +0000001008840500020000404000000008008000000800000000402080100002010002100000045100600240100a001401008800004021000408082000000800 1742 O[C@@]1([C@]2(C)[C@H]([C@H]3[C@H](CC2)[C@]2(C)C(=CC4ON=CC=4C2)CC3)CC1)C#C -90000000000000000000000000000000822008000002000000000044000000000000000000000000000001004000020000040000000101120100000200200000 -900000018000000001010000880000008a2008000002000000000844000080001000000000000000020021004001024000040000008181130100080200200002 -940000818004010001010000982000008a2008000002800200000944020082801000008008000000020021006011024000040000208181130120080200200803 -940004818104210041018000982000008a200a0000028002004009440200828410004080480000000200610060110340000401002083c1130120080200200803 +90000000000008000000000000000000822000000000000000000004000010001000000000000000200001004000000000040000000101020100000000000000 +90800000000008000002040080000000822010900000000000008204000010001080000000000080200001004401002000160000000101020100080080010000 +9080022000100800001204008000000082a01090000000000000820400001020328010000000008020000300442b002000161000000101020100080080010000 +9084022000100800401a04048000000082a01090000000800100820400001020328010000020108020001300442b002200961000000141020100280080012000 1743 O=CN(NC1=NN=C(C)C=C1C)CC1=CC=CC=C1 -00000006000000000008000000000040000000000208000000004040000000000000000000000000004080000002000000000000080001000008000000000040 -00080026000000000008004000000040200000000208004001044040003000000000000000000000214080000402200000000000080001000108000000080040 -000800260000080000a80040000000402000000002080048010440400030000000000000000000002140c0000402200001004040080011100108000000080040 -000800262000080000a80040000000402000000002080068010440400030000080000000000000002340c0000402200001004040080011180108020000080040 +00000006000008000008000000000040000000000200000000004040000000000000000000000000004080000002000000000000080001000008000000000040 +00080026000008000008044000000040200000001200000001004040001000000000000000100004204080000202000008000000080001000108000000080040 +0008402600000804008804400000004020200000120000000900404000100000000000000010020421408000020200000900000008000100010a000000080040 +0009402600000804008804400000004020200000120800002900404020100000040000000010020421408000020200000900000008000100010a000000080140 1744 O=C1CCC(C)(C)C(C)=C1 -00000000000000000000000000000020800000000202000000000004080000020000000000000000001000000000000000000000000001000000000000000000 -00000000000004000000000000000020800000000242008000000004080000020080000000000000001000001000000000000000000001000000000008000000 -00000000100004000000000400000020800000000242008000000004080000020080000000000000001000001000000000000000000001000000000008880000 -00000000100004000000000400000020800000000242008000000004080000020080000000000000001000001000000000000000000001000000000008880000 +00000000000000000000000000000020800000000200000000000004080010020000000000000000001000000000000000000000000001000000000000000000 +00000008000004000000000000000020800000000240020000000004080010020000008000000000001000000000000000000000000001000000000008000000 +0000000800000400000000000000002080000008024002000000000408001002080000800000000000100000000000000400000000000100000000000a000000 +0000000800000400000000000000002080000008024002000000000408001002080000800000000000100000000000000400000000000100000000000a000000 1745 O=C(N(CCCN(C)C)C1=C(C)C=CC=C1C)CCC1=CC=CC=C1 -0000000010000000000002000000084800000100020000000000400000014000000008000000001000500000000200000000000000000000000a000000000000 -0200200010600000000002c00000084820800100020000000100401000014000024008000440001000500000000200002000000000010800010a020000000000 -0204200010680240008002c00000084822800100820000000100401000054000024088020440001000500000000200012100080000010801010a020000000400 -0204200010680244008002c40000084822820108820000000100401000054000424088020440001000500000000200012100080000810901010a020000000400 +00000000100000000004020000000840000000080200000000004008000840000000080000000010004200000002000000000000000000000008000000000000 +00000000102000000204024800000840200000080208000001004048000a40000040080004000010006201000006000000100000000000000108020000100000 +0000020010200000028403480010084020800208020801000100404a000e40000040080004000010026201000206000001100000000000010108020000320000 +0000020010610000028403480010084020c00208028801000100404b000e40000040881004000010026201000206000001100000000000010108020000320800 1746 C12C(C)(C)C1CCC1C2(C(CCC=1)C)C -00008000000000000000000000040000820008000402000000000005000000000080000000000000000000000000020000080000000000000000000000000000 -00008000000002000100000000040010820008000402000004000005108800000088000800000000000000010000020000080000000004000000000000000000 -0000800000000201010400000205001082000810040200400400100512c800000088000800000020000000210000020000080000000004000000000000000000 -0000800000000201010400000205001082000810040200400400100512c800000088000800000020000000210004020000080000000204000000000000000000 +00008000000000000000000000040000820000000400000000000005000010000080000000000000000000004000000000080000000000000000000000000000 +00008000000000004000000040040000820000100400401004000005000410000088000000000100000000004000000000080000000020000000080000000000 +00008000002008004000000140040000820000100400401004000085004410000088000000000101000000004000000000480000004020000000280000000102 +00008000002008004000080140040000820000100400401004000085004410000088000000000101010000004000000000480000004020000000280000000102 1747 SCCOCC 00000080000002000000000000001000000000000010000000000000000000000000001000000000000000000010000000000000000000000000000000000000 -00000080000002000000000000001000001000000010000000000000000000000000001000000000000000002010000000000000000000040000002000000000 -00000080000002008000000000001000001000000010000000000000000000000000001000000000000000002010000000000000000000040000002000000000 -00000080000002008000000000001000001000000010000000000000000000000000001000000000000000002010000000000000000000040000002000000000 +00000080000002000000000000001000000000000010000000000000000000000000001000000000000020002010000000000000000000040000002000000000 +00000080000002000000000000001000000000000010000000000000000000000000001000000000000020102010000000000000000000040000002000000000 +00000080000002000000000000001000000000000010000000000000000000000000001000000000000020102010000000000000000000040000002000000000 1748 O1CC(CCOC)(CC)COC1C(C)C -00000000000420000000000000001000000002000010000000000200000000000000000000000000000000000000000080008000000000000100000000010009 -4000000400042000000000000000100000000200001000000000020000000040000000000000010080000000000000008002800000100000010000000001400d -4000000401042000000000000000180004000200001200000000020000000040000000000000010080000000000000008002800000100000090000000001400d -4000000401042001000000000000180004000201001200080000020010000040000000000000010080000000000000008002800000100000090000000001400d +00000000000620000000000000001000000002000010000000000200000000000000000000000000000000000008000080008000000000000100000000000008 +00000104000620000000000000001000000002000010000000000200000000400000000000000002800020000008000080048008000000000100000000000108 +00000104000620800000000000001000000002040010000000000201000000400000000000200022800020000008000080048008000000000100008000000108 +00000106000620800000000000001000000002040010000000000a01000000400000000000200022808020000008000080048008000000000100808000000108 1749 ClC1C=C(OC(C)(C)C(O)=O)C=CC=1 -00000000400000000000000000008000000000000000000000000000000400000000000000000010006000000002000000022000000005000008000000008000 -00000000400000000000000000008000000000002000000000000000000400000400000004000010106000000002004000022004000005048008008000008000 -00080000401000000000000002008000000000002000000000000000000400000400000004000010106000000002004000022004000805048008008000008080 -00080000401000000000000002008000000000002000000000000000000400000400000004000010106000000002004000022004000805048008008000008080 +00000000400000000000000000008000000000000000000000000000000000000000000000000010006000000002000000022000000005000008040000008000 +00000000400000000000000000008000000000000000000000000000000000000000400004000010116000000002044000022004000015040008040000008000 +00100000400000000000000000008002000000002000000000000000000000000400400004000010116000000002044002022004000815040008040000008000 +00100000400000000000000000008002000000002000000000000000000000000400400004000010116000000002044002022004000855040008040000008000 1750 [Br-].S(CC1C(C[NH3+])=C(O)C(C)=NC=1)C(=O)C -00000000000000200000000000001000800202000200000000000084000000000000000000000210020010080000080000000000000000000400000100000000 -00000001000000200000000008021000800202400200000000010084000000000802000000000210020030084000080008000000000000000400000100000000 -000000010000002000000200080210018002034002100000020100840000000008220000000002100200300840000a0008010000000000000400000100000000 -000000010000002000000200280210018002034002100000020100840000000008220000000002100200300840041e0008010000000000000400000100000000 +00000000000000200000008000001000000202000200000000000084000000000000004000000211000010000000000000000000000000800400000100000000 +00000000000000200000008008001008000202080200000000000084001000040000204000000211080030000000000000000000100100800400000100000000 +00000000800000200004008008801008000202080210000000000084001000040000204000000211080030000000000008802008100100800400000100000000 +00000000800000200004008008801008000202080210002000080084001000040000204010000211080030000000000008902008100100800400000100000000 1751 ClC1=CC=C(NNC(=O)C2=CC=CC=C2)C=C1 -00000200000000000000000001000000008000000000000000000000000000000000000000000010004000000002200000042000000000000008000000008000 -00800280080000002000004005000000008000000000000101000000000000100018000000000010004000410002200000042000400000000008000000008000 -00820280080000002080024005000000008000000000080101000000000010100018010100000230004000410002200000042000480000000008000000008000 -00820280080000002080824005000008408000000080080101000000000010100218010100000230004000410002200010042000480000000008000000008000 +00008200000000080000000000000000000000000000000000000000000000000000000000000010004000000002000000002000800080000008000000008000 +00008280080000080000004000000000000000000000800101000020008000000000000000000010004000400002000040002000c00084000008000000148000 +000082800800000a1080004000400002000000000080800101000020008000800000000000000210004000400002000048012000c00084000008000000148000 +000082800800000a108000400040000a000000000080800101000020008400800000000000080210004000400003000048012000c0008400100c000000148000 1752 S1C=C(C(O)(CC(N(CC)CC)C)C2C=CSC=2)C=C1 -00000000000000020000000000000000000002000010000000400000000000000000000000040000000800002000200000040001110000000008000000000000 -00000000000000020100000000000000000002000410048000400000000000000000200000040002100800002000200000040003112000100008000000000000 -0000000000000002010000000000000000000200041004800048000000000000080020020004000210080000200020000404000b112000100008000000000000 -0000000008000002050000000000000000000200041004800048000000000000080020020004000210080000300020000404000b112000108008000000000000 +01000000000000024000000000000000000002000110000000000000000000000000000000040000000000002000000000040001110000000008000000000000 +01000000080000024100000010000000000102000110000000000000000000000000200000040000300000002000000000240003110000000008000000000000 +01000000080004024100000010000001000102000110010400000000000000000000200200040800300000002000000004240003110000000008000000000000 +01000000080004024100000010000001000102000110010400000000006000000000200200040800300000002000000004248003150000000008000000000000 1753 C12C3=C4C=CC=C3C=CC=1C1CCC=CC=1C=C2C=C4 -00000000000002000000000008000040000000000002000020000000000000000080000000100000004000000002000000000000000201000008000000000000 -04000000002002000000000008010040100000020002200020001000000000000480800004104000004800000002002000000028010201000008000004000001 -0400001000300200110800010881004410020002000a200421001000000001000480840004104000004800080002082000000028010205000008000004080001 -0400011000300200110810210881004410030002000a200521001000000001000480840004104000004800280002082020000028010205000008021244080001 +00080000400002000000000000000000000000000000000020000000000010000080000000000010004000000002000000000000000201000008000000000000 +00080100401182000000000000000000020001020000200020000000000014000080840004400010004000000082002000000008000201000008220004000000 +8048010040118200010000000000002002800102800020102000000000001500808084400440009000c080000082002000000208000201000048220004000000 +8048310040118200012000000000002002800102801020103000000002021501808084400540009000c084000082002100000208000201000048224004000000 1754 O1C(C)(C)C=CC2=C1C=C(OC)C=C2 00000000008400000000000000000000800000000000008000000000000020000100000000000000002001000000000000000000000201000008000000000000 -00000010008400000400000000200000800010800000108000000000000020020100800000000000002001000000000000000000400209000009000000000000 -00000010008400080400000020200008900010800000108000002000000022020100800000000000802001000000000000000801402209000009000000000000 -00080010008400080400000020200028900010800000108000002000000022020100800000000000802001000000040000000801402209000009000020000000 +00000010008400000400000000200000800000800008008000000000000020000104800000000000002001000000000000008000400209000009000000000000 +00000010008400000400000020200008800000800008008004000005000020080104800000000000102001000000000000009000402209000009000000000000 +00000010008400000400000020200008800000800008008004000005000020080104880000000000102001000000000080009000402249000009002000000000 1755 [Cl-].O(CCCC[NH+](CC)CC)C(=O)C1=CC=C(N)C=C1 -01008080000004000000000001105000000000000010000000000000000040004000000000000010004000000000000000000000000000000088000000000000 -010088800000040000020000011252000000080000180000200000080000400040000000000000100040000400001000080000000000000400c8000001000000 -010088800000040000420000111252000000080000184000200000080000410040000080000800100060000400001000080000000180100400c8000005000000 -0100888000000400004200005112520000000a0000184000200000080004410040000080000808100060000410001000088000000180108400c8000005000000 +00008000000004080000000000105000000000000010000000000001000040000000000000000010004004000000000000000000000000000088000000000000 +01008802000004080012000000125020000020000010000020000001000040000000000000020010004006000000000008000000000000000088000001001000 +010088024000040800124000001250200000200000100000202000010004400000000000040280100060060000000000080000410000000000c8000001001000 +010088024000040800124000201250200010200000100000202000210004400000100000040280100060060000000000880000410804040000c8000001001000 1756 [Si](OCCO)(OCCO)(OCCO)OCCO 00000000000000000000000000001000008000000000000000000000000000000000000000000000000000000000000000000000000000002020000000000004 00000000000000000000000040001000008000000000000000000000000000880000000000000000000000000000000000000000020000002020000000000004 -00000008000000000000000040001000008000000002000000000000000000880000000000000000000080000000000000000000020000002020000000000004 -00000008000000000000000040001004008000000002000000000000000000880000000000000000000080000000000000000000020000202020000000000004 +02000008000000000000000040001000008000000000000000000000000000880000000000000000000080000000000000000000020000002020000000000004 +02000008000000000000000040001000008000000000000100000000000000880000000000000000000080000000000000000000020000202020000000000004 1757 ClCC(=O)NC1=CC(OC)=CC=C1 04000200000400000000000000000000000000000000000000000000800000000100000000000010006000000002000000000000000001000188000000000000 -04000200000400008000000000000000000000000000000000000000800000120100001804400010006000000802000000000000000101200188000000000000 -44000200000400008000000008000000000000200000000000000002800400120100001804404010006100000802000000000000000101201188000000000000 -44000200000400008000000008000000000000200000000000000002800400120100001804404012006100000c02000000004000000101201188000000000000 +04000200000400008000000000000000800000000000000000000000800000100100001804000010006000000003000000008000000101200188000000000000 +44000200008400008000000000000000800000280000800000000000800000100100001804000010006001000003000000008000000101201188000002000000 +44000200008400008000000000000000800800280000800000000000800000100100001804000018006001000003000000008000000101201188000002800000 1758 O(C(=O)CCCCCC(CCCCCCC)C)CC -00000000000002000000000000008000000003000010000000000001000040004000010000000010000000010000000000000000000000000000000000000000 -0200000000000200000000000100800000000300001000000000000101006a804000110000000010800000010200000000000000000000000000000000000001 -0200000100000200000000000100800100001300001000000002400101046a804000110000020010800010010200000000000000000000040002400000000001 -0200040100080240000000400100800100801300001000001802400101046a804000110020020010800012010200000000008000000000040002400000000001 +00000000000002000000000000008000000002000010000000000009000040000000010000000010000004000000000000000000000000000000000000000000 +00000000000002000000040000008000000002000010040000000009000060002000010000100010800804000200000000000000000000000001000000000000 +00040020000002000000040000208000000002000110040000000009000060002000810002120211800804000200000000008000000000000001000000000040 +00040022050202000000040000208010000002000110044000000009000060002000810002120211800804000200000000018000000200000001200000000042 1759 Cl.Cl.O=C(NC1N=CC=CC=1C)C1=CC=C(N)C=C1 -00000000100004000000000001000000008000000204000000000000000000004000000000010010004000000002000080000000000000000188000000000000 -00000000100004004002010005020200008000000204000000000000000000004040000000014010004000000802000880040000000000040188000001000800 -00000140100004004002010005020220008000000a04000000000000000000004040000000014011006000080802004880040000010001040188000009000800 -00040140100004004002010005020220008000000a0c000000000000000000004040000000014011206008080802004880041000010001040188000009000800 +00008000100004080000000000000000000000000204000000000000000000004000000000010010004000000002000080000000000000000188000000000000 +000080001000050840120100000200020000000002040000000000000000000040400000000140300040020000020000c0000000000000000188000001000800 +0000800010000508419201000002002200000000020400000000000000000080404000000001c0304061020800020040e0000000000000000188000001000800 +0000800010000508419221040002002200001000020400000000000000000080404000000001c0304061020800020040e0000000000008000188000001000820 1760 O=NN1C(C)CCCC1C -00001000000000000000000000000000000000000400000000040000000000000080400000000000000000000000020020000000000000000000800000000000 -00001000000000000000000000000000000008000400000000044000000000000080400000000000000000000000220020000001000000000000a01001000000 -00001000000000000010000000000000000008000400000000044000000100000080400000000000000000008000220020000001000000000000a01201000000 -00001000000000000010000000000000000008000400000000044000000100000080400000000000000000008000220020000001000000000100a01201000000 +00001000000000000000000000000000000000000400000000040000004010000080400000000000000000000000000000000000000000000000000000000000 +00001000000000000000000000000001000000000400000010040000004010000080400000000000008000000000000000000000200000000000000000000400 +00001000000000000010000000000001000000000400000010040000004010000080400040000100008000000000000000000000200000000000000000000400 +00001000000000000010000000000001000000000400000010040000004010000080400040000100008000000000000000000000200000000000000000000400 1761 [K+].[K+].S(O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H](O[C@H]2C[C@]3(C)[C@H](CC[C@@]45C[C@H](CCC43)C(=C)[C@@H]5O)[C@H](C(O)=O)C2)O[C@H](CO)[C@H]1OS([O-])(=O)=O)([O-])(=O)=O -8080000000180000400000000000c00080000a000000000100000004080400000004000020000030801080000100020000000080008504020420002000000100 -a084001000180200408400500006d000a0000a0000008011c0000004881400000004000020001030809080410102020200000080008704020460002000000100 -a8840010101a0240408420500006d100a0000a0080008011c0000006881c00000484800820001030a09080410106020200844081018704020460822080080100 -a8840010101a0240708720500006d100b1000a0092008015c4000046881c00000484800820101030a09082410106020240854081018704020c60822080080100 +8080001000180000000000000000c000810002000400000100000004080410000000000000000030001080204100000000000080208504020420000000000100 +c082009010180024000404000002c00081800309440180018000000408041000021000018000023040108020410a000000000082608504020420000100000100 +f082009018180024000424000402e000818003094401c001802020040804104002100011a100023140108220610a20001080008a60850482b420000100000110 +f082009018980074000424001402e000819003094401c001802020040804114002120019a100023140109222614a24001080008a68850482bc20000102080310 1762 O=C(CCCN1CCN(C2C(C)=CC=CC=2)CC1)C1=CC(OC)=C(OC)C(OC)=C1 -00000000000400000800000003000050000001080200000000001000000040400500000000000410005000000002000000000000000001000000000000000000 -42000040002400200904100003000050002001080608000001001000c00050480500000020000410005000000002001000000000400001000020000800000080 -42800040002400200b04100403000050002003080608000001001000c108504805020000240004180050000000060010000000044a0005800420001801000080 -42800840006400200b04100403001050012003080608000001001000c108504805020200240004182050010000060410000000054a0005800620065801000080 +00000000000400080000000000000040000000880208100000000008000040000100000000000410005000000002000000001000008001000000000000000000 +0000000000248008000000400000004000000088420850200100000a000040080104000000000410005400000002001000001114108101000000006800800002 +0000020000248048000800400000004000000088420850200100000a040850080104000000040410805400400006001001081134188125000000006800800002 +0000820000248048000800400000004400000088420850200100008a0408500801040000000c04108055004000060890012811b4188925008000006800800002 1763 [Br-].O(CC[NH+]1CCN(CC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1)CCO -00000002000400000000000003001010008000080000000200000000000000400500000000000410000000000010000000000000000001000020000000088000 -42000002000402000000000003001090008000080408000200000020000000480500004020002410000001000010001000000042400001000020005000088080 -46000002000406204300004003101090008002080608000200000020000800480502004020002410000001000010009000000042400001000820005000088082 -460000030004862243000040033090b00080020806090002000000200008024805020240200024100000010000100490000000424000010008200050020a8282 +00000000000400080000000000001000008000080000100200000008000102000100000000000410000000000010000000001000008001000020000000008000 +0000000000040008000008000000100000800008400010020000000a000102080110000000000410000001000010001000201006148311020020004000808002 +0000020000040008000808400000100000800008400010020000040a84010208011100000000041000010910801000100028100614833102c020004000808002 +0000020000040008200808400000100040800008482010020000140a84010208011100000000041000011910a01002100028120614833102c020004000808402 1764 O=C(N1C2C(=CC=CC=2)N=C1NC(OC)=O)NCCCC -00400000000400000000000000000000000000000010200000000000001041040000410000000010005000000002000000000000100008000108000000000000 -004002000004000000000100000010000000000000102000110000000010650e0000610000000010005080000002000000002000100008240308020000000000 -004002000004010000008100000010000000000800102000110000100810650e001061000000801000d080000006000008012000100008240308020008000020 -00408a000004010000008100100010800020000800102040110000100810650e0010e1000000801800d080000006000008012000100008240308020008000020 +00008000000400000000000000800000000800000010200000000000001041000000010000000010005000000202000000000000100008000100000000000000 +0000820000040000000200000080000000080000001820000100000010106508000001000000001000500000120200000000000418000800010000a000000000 +0800860000040210000200080080000000080000001820000100000010146548000001002010001000509000120600000000000418000800010000a180000001 +0800870000040210001200080080000000080400001820000110000010146548000001806010001000509002120600000000200418000800010000a1c0000001 1765 ClC1C=C(N/C(/NC)=N/C)C=CC=1Cl 00000200000000000002000000080000000000000000000000008000000000000000000000000000000000000000000400000000000011000108000000008000 -00000280000000000002000000080000000000000008000001008020000000000080000000400000000040000000000400000040000011000148000000008000 -00000280400000000002000000080000400000000008000001008020042000000080000001401008000040000000000400000040000011000148000000008000 -00000280400000000002080000080000400000000008000001408020042000000080000001401008000040000000000400020040000011000148000000008000 +00080280000000020002000000080000000200000000000001008000000000000000000000000000000040000001000400000040000011000148000000008000 +00080280000080020102080000080000000200000000000001108000040000000000000000000000000040004001000400000040000011000148000000008000 +00080280000080020102080000080000000200000000000001108000040000004000000004000000000040004001000400000040000011000148000000008000 1766 C1(CC)=C(C)C=C(C)C(C)=C1 00000000100000000000000000000040000200000210001000000000000000000000000000000000000000000000000000000000000001000000000000000000 -00000000100004000040000000000040000200000210001000000020000000000000020000000000000000000000000000000000000001000000400000000400 -00000000100004000040000000000040004200000210001000000028000000004000020000000000000000000000000000200000000001008000400000000408 -00000000100004000040000000000040004200000210001000000028000000004000020000000000000000000000000000200000000001008000400000000408 +00000000100014000000000000000040000200000210001000000020000000000000020000000000000000000000000000000000000001000000400000000400 +00000000100014000000000000000040040200000210001000000028000000000000020000000000000000000000100000000000000001008000400000400408 +00000000100014000000000000000040040200000210001000000028000000000000020000000000000000000000100000000000000001008000400000400408 1767 N1(CCN2CCCCC2)C2=C(CCCCC2)C2C1=CC=CC=2 -00000000000000000000000000000000000000080002000000001000010000000480000000100000005000000002000000008000000000000020000000000000 -000040000000000000001000000004101080000c0002000081001000010000480480000000100000005800040002010000008800000800000020000000000000 -00004004000000600000500010000c101080000c000280048140300001001048048000000010010000f808040006010000008800000800000020004000400000 -00004004001080600008500010000c1450a0000c000280048140300011001048048000000010010000f808040006010000008a000c0a000000a0004000400000 +00000008000000000000000000000000000000080008100000000000010010000080000000000010005000000002000000001000000000000000000000000000 +00000008020008000000000006010010008800080008104221000000010810080080000000002010205400000002000000001000000000000000000000000000 +0000000c020018000018004006810010008800080008104221000020010810080088200000402410215440000006000000001200000000080020000001000000 +4000000c0a0018000018004006810050008800080008104221000020018810080098300000402430215440000006000400001200002000080020000241000008 1768 [Cl-].O(CC1[C@@H]2[NH+](CCC2)CC=1)C(=O)[C@@](O)(C(C)C)[C@@H](O)C -00008002000000000000000000100000100802000000000000800000000000004080000001000010000000000002020000000001000004000000000000040002 -00008002000000000000100000100000100902010000040800800000100000024094000001020010080000000002020000000001000004000000080000040042 -00008002000000000410180000100000100b0201000004080080000810040002409400000102001009000000002202000080000100000c000040080000040042 -00008002000000000410180000100000100b0201000004080080000810040002509400000102001809000000002602040080000100000c000040080000040442 +02108000000200000000000000100000000002000000000000000000000012000080000001000010000004000002000000000001001004000000000000040008 +0250800400220000000000000010000000000210000000000200000000001208008400000120001008000400000200000400400100900400000010000004000c +0250800410220000000104000010004000000214000008000200002000001208008400000120001008800400000200000400400100900404400010002004020c +0250800410220000000104000012004002000214000008000200002000001208008400400120001008800400000200008c00400100900404400010002004020c 1769 O=C(C1C(C)(C)C(C)CC1)C -00000000000000000000000000000000800002000400000000000001000400000000000000000010000000000000020000080000000000000000008000000000 -00000000000000000000004000000000800002200400000000000001000400000000080100000050000000000000020000080000000000000000008000000000 -00000000004000000000004000000000800002200400000000000001000400000000080100000050000000000100020000080000000000000000008000000000 -00000000004000000000004000000000800002200400000000000001000400000000080100000050000000000100020000080000000000000000008000000000 +00000000000000000000000000000000800002000400000000000001000410000000000000000010000040000000000000080000000000000000000000000000 +00000000000000000000000000000000800002080400000000000011000410040000000000000010000040000000000000084400000000000000020000000000 +00000000000000000000000000002000800002080400000200000011000410040000000000000010000040000000000000084400000000000000020000000000 +00000000000000000000000000002000800002080400000200000011000410040000000000000010000040000000000000084400000000000000020000000000 1770 O(C(OCC)C/N=C/C1=C(C)C2C3C(NC=2C(C)=C1)=CC=CC=3)CC -00000000000002000000000010000040000000000210001020008000010000000000800000000000004008300002000000080000000001000082000000000000 -00000100000002000000040411000040408000800230021021008000010000000000800000201000004008304002000000080000000001040083000000021000 -00000104000002040400040411000040408002804230021221008000010100000000c00000211000004008304002001000080100000221440093004000021000 -02402104000002040400040411001840408402804230021221048000010110000000c00000211000004008344002001000180100000221440093004000021802 +0000000000000200000000001000804000000200021000002000000001000000000000000000000000400c300002000000080000100001000002000000000000 +000001800000020002000000100080400080028412b0000021020000010100000000008000000000004c0c300002000000080000100001000002000010000000 +0000019400020a0102000000100080c00080028412b2000021021002010100000008228000000808005c0c300002020000080000108001000002000010000000 +0000119400028a0102000000100080c00080028412b20008210210020101800000082a8000000808105c0c30000a120000080000108001000002000018000000 1771 OC(C1=CC(OC)=C(OC)C(OC)=C1)CN -00040000000400100000000002000010000000000000000000000000000000000100000000000400000000000000000000000100000005000000000000000040 -42040000000400100000000002000011000000001408000000000000000000200100000000000400000000000000001000000100400005800000000040000040 -42040000000400100004000002000011000400001408000000000000000000200102000000000440000000000000001000800100400005800000000049000040 -420400002004001000040800420000110004000014080000000000000000002001020000000004400000000002000010008001004000058000000000c9000040 +00040000000400100000000000000000000000000000000000000000000000000900000000000400000000000000040000001000008005000000000000000000 +00040000000400100000000000000100000000000000000000000002000000000900000001000c00000000000000041000001004108045000000004002000002 +00040400000400100000000000000100000000800000008000010002000000000900000001000c00000000000000041000081044108045000000004002000002 +00040400000400100000040000000100000000800002008000010002000000008900000001000c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e0800040010040120000800000400208000200004000000000200000000000080000 +00000000082000000000000000200020000080000010004000800000000060000040010000020000800000000280000040004000000000000000000000080000 +00000000082000000000000000200020000080000010004000c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a0002002000402000000000000108000000000000 1774 O(CC(C1C(OC(=O)NC)=CC=CC=1)C=C)C -00000000000440000000000020080010000020000000000000004000000000100000000000000010004000000002000080000000000018000000000000000400 -00000000000c40000000000020080010000020000000400405004000000000100800000000000010004100000002000180000000028218000000400000000400 -40004000000c40000000000120080010000020000000400405004000000200101a00000000008010004100000002000188000000028218001000400000000400 -40004000000c40000000000120080050000020000000400425004004000200101a00000000008010004100000002000188000000028218001000400000000400 +00000000000440000000000000080000000020000000000000000000000000100000000000000010004000000002000080000000008018000000000000080410 +00000000000440000000000002080000c00020004000000001800000000000100002000000000010004000400002200080000000028018400000001000080410 +0000800000044000000000000a082000e00060004000000001800000100000100002000000002010004000400002200080010000028018400000001000280410 +0000800000044000000000080a082100e00060004000000001800000100000100002000000002012004000400002200080010100028018400000001000280410 1775 [Cl-].[Cl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c880100000004000000010000001004001008048000000000000000400005000000002000000000000008000000088020002000000 +2800000008000000008800c880100000004000000010000001004401008048000000000000000600005000008002000000008810029000000088020002000000 +2800080008000000008800c880100800004000000010000001004401008048000000000000000600005000008002000000008810029000008088420002000000 1776 O(C(=O)C1=C(CCN(C)C)N(C)C2=C1C=C(OC)C=C2)CC -0000008000040200000002000a000808000000000011000000800000000100004100000000000010002000000200000000000000001001000008000000000000 -0000009000040240000002000a40080801800c000011000000810000000102824100000000000010002002000200010000000002101009000008000000000000 -2000009200040240000002000a40080881800d000011000000810000040102c24100000100000210002002000600010001080002101009000008000080000040 -2000009200040240000002000a40080a81800d000011000000810000040502c2c102000100000210002402000600010001080002101039100808000080000040 +00080000000402000000020012000800000000080011000000000000000800000100000000000010002004000200800000000000000001000008000000000000 +00288010000403200200020012000810000000080011001000000000000800000100000100010010002804000200800000008000000009000308000000000000 +00288050000603205200020012000910000000080011001000000800000800000300020100011030002c04000200800000008000000009000308000000000000 +00288050000603205210020012000990000020080091001000000800020800000380020100011030082c04000208800000008000400009000308000000000000 1777 [Cl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a00010040080 1778 O(C(=O)C[N+](CCCCCC[N+](CC(OCCCCCCCCCCCCCCCC)=O)(C)C)(C)C)CCCCCCCCCCCCCCCC -00000000000000000001000000009000000000000050004000000000000040004000010000000010000000000000000000000000000000000000000000000000 -00000000000000000001000000009000000000000050004020000000000060204040010200001010800000000200000000000000080000000040000040000000 -000800000000020000410800000090000000800000500040208000000004602040400102000210108000000002000000000000080800000000602000c0000000 -0008000000000a080041088000009000000080000050004020820420000460a040402102020210108000004002000802000000080800000000602000c0000000 +00000000000000000001000000009000000000000050004000000000000040000000010000000010000004000000000000000000000000000000000000000000 +00000002080000000001000000009000000000000050004020000000000060200040010220000010800004000200000000000000000000000000000040000000 +00004002280000000041080004209000000080000050004020801800000061200040010220020010800004000200000000000000000000000000000040000000 +000040022800000000410800042090000000800000d1404020c21820000061301040010220020010800004400202000000000100000000008000000140000000 1779 [Si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a004048000002000014000000000001000042000000010000000040000080010001000000000000000004000000000000800101 -0000000100200000000000000a004148000002000014000000000001000042001000010000000040000080010001400000000000000004400000000200800101 +00000000000000000000000000004000000002000010000000000009000040000000010000000000000000000000000000000000000000000000000000000000 +80000000000000000000000000004000000002000010040000000009000040000040010000000000000000000000000000400000000000000001000004000000 +80000000000000000000000000004000000802000010048000000009000040000040010002000040000000000000000000400000000000008001000004000003 +80000000020000004000000000004100000802000011048000000009000040000040010002000040000000000000000000400000000010409001000004000003 1781 O([C@@H]1C[C@H](O[C@H]2[C@H]([C@H](OC)C(=O)[C@@H](O)[C@H](O)C)CC3=C(C(O)=C4C(=C3)C=C(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)C5)C3)C(C)=C4O)C2=O)O[C@H](C)[C@H]1O)[C@@H]1O[C@H](C)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@](O)(C)C2)C1 -000000000004000000000080100008d0800002000e410000240800042004018000000000000000100010c00000000200000000020081050a0420000000000000 -0003000200040110100400a0900018d0a01052460f41000024081014200401c1000800400c0200100010c000000002000000200202810d0a0460800000008080 -4003000210040110120408a0d00219d0a0105a460fc12000240d1016200601c1000800400c8200100012c200000006800400208202810d1b046492400010818c -4003000210040150321409a0d08219d0a0b05a469fc16010240d1017a02609c3002800400c8201100012e300484246800400a18202850d1b0464d24000108b8c +00000004400400000000000010000800800002000e010000240800040004010000000002000000100010c0208000420000000002008105020420000100000000 +80610804408400108000000011000800a00002004e0300002c0800046064050200601046080002900010c0208002438000040002008105021420800100400000 +80690844418400108101412013000804a00012204e0390002c18100460640502027030560a0402d00838c0608002478000150002008185039420840108500004 +80690c6441842a10810541201b080815a00012204e0fb0042d18100462640502027830570a0412d03839c46080024780001502021081a5439420a40188500004 1782 O(CC1NC=NC=1)C(=O)C1=CC(OC)=C(OC)C(OC)=C1 -00000080000400000000000003000010000000001000000000000080000000004100000000800410000000000000000002000000000001000000000010000002 -42000080000400000000000003000010080000001408000000000081001000004100000030800c1000000000000000100b010000400001000030000010000002 -4200008000040000020000004300001008010220140c000000000081001080004102000030800c1040000000000000100b010000400001002030008010000002 -4200008000040000020800004300001008010220140c000000000081001080004102025032800c1040400000000000100b0104004000010020b0008010000002 +00100000000400080000000000000000000000001000000000000080000000000100000000800410000004008000000002001000008001000000000000000000 +0010000000040008000000000000000000000080100000000000008b001000000100000200800410000084008000001002001004108101001000004000801002 +0014000000040008100c00000000000002001080100000000000008b041000000100000600800410000084008001001002481044108101001000004000801002 +0014000000042008100c02000000000802001080100000000000008b041000000100000600800410004184108001001002481044128101001000004100801002 1783 S1C2=C(C=C(/N=N/C3=CC=C(N(C)C)C=C3)C=C2)N=C1 -00000000000000000000020000000000000080000000000000080000000000004000000000000004004000000802000000101000000001200008000000000000 -0000000000001000000002000004200000008000020800001008002000100000500400000000000400400000080a000500101000000001200008480000000000 -008000000800100000000210000420000000810002080000100800200010c000500402000000000400402008080a0007001210080000012000086c0000000000 -008010000880100000000210000428000020810002080000100800200090c000500402400000000400402408080a0007001210080000012000086c0000010000 +00000000000000000000020000000000000090000000000000000000000000004080000000000004004000000802000000001000000001200008000000000000 +0000002000000000002002000004010000009000200800001000000000100000408080000000000400400000080a000400001000000001200008480000000000 +000000a008000000002002100004010000019000200800001000002000100200488082020001000420402008080a000400001000000001200008480000000000 +008000a008800000002002100024010000019000200800001000802001110200488082420001000420402008080a00040000100000000120000a480000010200 1784 O(C(C1=CC=C(C)C=C1)C1=CC=C(C)C=C1)CCN(C)C -00000000000000800000020000001800000000000200000000000000000100000000000000000000004000000002000000000100000000000088000000000000 -00000000000000800000030000001800008800000200000000000000000100000060000004000000004000000002200100000b00020000000088000000000000 -00000100000000800000030000001800008800000200000100000000000100000060840004800000004000000002200100000b0002c0000000c8000000000000 -00000110000000800000030020001800008800000200040100000100000100000060840004800000004000000002200100000b0002c0000000c8000000000000 +00000000000000800000020000001800000000080280000000000000000000000800000000000000004004000000000000000000000000000008000000000000 +00100000000000800200030000001801042000080284000000000000000000000840100004000000004004000000000000000000000000000008000000000000 +0010020000000080020003000000180106200008028400000000000000000000084014000c00000000c004000000000000000000000000000008000000012000 +0010020000000080020403010000180106200008028400200000000000000800084014000c00000000c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c02040004010000102000000000000000000000108800400000000 -00004004002880000000040000000850008808100080040001100008090002004000010004c22040004010000102000000000000000000000108801400000000 +00004000400000000000000000000000000000000000000000000000010000000000000000000000004010000402000000000000008000000108000000000000 +00004000400000000100000000000000008208000001000001000000010000000020000004000000004010400402000000000000008000000108200000004040 +00044006400002004100000000000000008208000001000041000000010000000020000004800004404010400402080000000000008000000148200000804040 +00044006400002004100000000000000008208000001000041000000010000000120000004800004404110400402080040000000008000000148200000804140 1787 [O-][N+](=O)C1=CC=C(CN)C=C1 -00000004000000100000000000000000000000000000000000024008000000000000000000000002004000000000000000000000000000000008080000000000 -000000040400001000000000000000000000000000000000000241088000000000000800000000020040000000000000200000000000400000080a0010000000 -000200040400001000000000000000000000000000000100000241088000000020000800000000020040000000000000200000080000400000080a0010000000 -000200040400001000001000000000000000000000000100000241088000000020000800000000020040000000000000200000080000400000080a0010000000 +00000004000000100000000000000000000000000000000000024008080000000000000000000002004000000000000000000000000000000008000000000000 +00000004040000100000000000000000000000000000000020024008880010000000000000000002004000000001000020000000000000000008020080000000 +00000004040000100000000000000000000000000000050020024008880010000000000000000002004000001001000020000000000000000008020084000000 +00000004040000100000000000000000000000004000050020024008880010000000000000000002004000001001000020000000000000000008020084000000 1788 [Cl-].O=C1C2=C(C3=C(N2CC[NH+](C)C)C=CC(OC)=C3)CCC1 -010000000004000000000000081000000040000000020000008010000000000001800000001002000030000000000000000000000000010000a8000000000000 -0100001001040040000002000810400080400000000200000084100000000002018000010018020000380200000000000000000001000d2000a8100000000000 -010000100104004008000200081040008040010000020000008410020000000211900021001a020000380a80000000000000000021000d3000a8100080000000 -090100100104006008050200081041008040010000020000008410020000000211980021001a020000380a80200000000040000021000d3000a8100080000000 +00080008000400000000000010100000004000000008000000000081000010000180000000000210003000000000000000000000000001000088000000000000 +082900180004082000000000111000000040c0210008000000000081000010000180000000000210003000000000000000008000010009000088000000000008 +0829001a00040860400000001110000000c0c0211808020000000881000010000580000000000210183000000001000000008020110009010088000000000008 +0829001a00040860400000001110000000c0c0211808028000400881000010800580000000020210183200000011000000008220310009010088000000000008 1789 O=C1C2=C(C3=C(N2C)C=CC(C(OCCCN(CC)CC)=O)=C3)CCC1 -0000008000000002000000000b001000000000000012000800800000000140004080000000100210001000000200000000000000000001000008000000000000 -0000028001000002000000000b001000800000000012000c00840008000142004084000000100210001802000200000008000000012001340048000000000800 -0000028021820002000000000b009001800000080012000c0084000a000142004184000000100210001802080204080008000000b12001340048008024000800 -0000068025820002000000000b009001800010080012100c0084000a200142004184000000100210041802080204090028400000b12021340048009024020800 +000800000000000a0000000012001000000000080010000800000080000050000080000000000210001004000200000000000000000001000008000000000000 +017900020000082a0000000012001080000000090010001800000080000050080280400000000210001006000200000000000000010001000008000020001008 +69790022000088aa0000000012081081808000890010001800000080010050080290400000000210001006800200000000000040010001010008200030001008 +69f90022008888aa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c000860100402040010200000140401000600000000000108060000000024004802000028000000600c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r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lC(C(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 00000000000000000000000000000000000000000000000000000000000000000008000001000000000000000000000000000000000000000020000080000000 00000000020000000000000000000000000000000000000000000000000000000008000001000000000000000000000000000000000020000020000080000000 -00000000020000000000000000000000000000000000000000000000000000000008000001000000000000000000000000000000000060000020000080000000 -00000000020000000000000000000000000000000000000000000000000000000008000001000000000000000000000000000000000060000020000080000000 +00000000020000000000000002000000000000000000000000000000000000000008000001000000000000000000000000000000000020000020000080000000 +00000000020000000000000002000000000000000000000000000000000000000008000001000000000000000000000000000000000020000020000080000000 1794 N(C1N=C(C2=CC=CC=C2)N=C(C2=CC=CC=C2)N=1)(C)C -00000008000000000000020000000040000000000000000000000000001000000000000000000000004000000002000000001000000000000028000000000000 -0600000800200014008002408000004000000000000000000100000000100000000000000000004000400000000a000000001000000000000028000000000000 -060000080020001400a002408000804000000000000000000100000000110040000000008000004008400001000a020000001000000000000028020000000000 -060000080030001400a002408000804000000000000000000100000000110040400000008000004008414001000a0200000210000000000000280a0000000000 +00000000400000000000020000000000000000000000000000000000001000000000000001000000004000000002000000401000000000000008000000000000 +000000004000080000000a4004000800000000000000000001000000001000080020000001080000004000000002000000401000000000000008200020000000 +001000005000080000800a40040008000040000000000000012001000010000800200000010c0000004800000002000000c01000000000000008200020000000 +001000005000480000800a40440008000040000000000000012021000010000800200000010c0000004800001003008000c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b100003580000008101601004804410002000008001000205600201000040400000000 +02000000000000000000020000000800000000080000000000000000011010000480200000000010004000000202000000000000000000000080000000000000 +0210000000000800020c020004010810808000080000000001000000011010040480214000400010004000000202000000000000080000000080000000000000 +021a000400000800120c020004010810808000080000000023020000051010040488694000d00010004080000202000000000000080000000080000001000000 +123a000600000800120c020204010850808000080000000023020000051010040488694100d00010004080000202020100000000080000000080002001001000 1796 ClC1=CC2C(NCCCN(C)C)=C3CCCCCC3=NC=2C=C1 -00000000000000000000020008000800000000000002200000000200001140002080000000100004000000000000000000002000000041000008000000008000 -000860000000000001000a000800081040880000000221000000020000114008208000040110000404080040000000000000200001004100000800000020c000 -000d61800000000101000a2008200810408c0000000221040040020001114008308800040110000c04080040000000400800200081004100000800000020c100 -000d61800000000101000a2008200810409c0000000221040040020001114028308800040310000c04080240200000400840600881444100000800000461c100 +00080000800000000000020200000800000000080000200000000000001050000080200000000014000000000000000000002000000001000008000000008000 +001800008000080002002a0204000810000000080000200800000000001050040080204404000214000000400000000000002000000009000008000000008008 +801800888020080002003a1204000810000000084000200802000000001050042080204424000214004000400000200010002000000009000008000001408008 +909800888020080002003e130400081000000008400020080200000000105004208022452400021400400140000020a010002100001019800008000001408008 1797 [Cl-].OC(C([NH2+]CC1=CC2OCOC=2C=C1)C)C1=CC=CC=C1 -00000000000000000000000000100001000002000000000000084400000000000000008000000000004001000002000000000100004025000008000000000000 -00000000040202000000004008100001010002020008000009484400000000000000008000100080004401000002000000000100004025000008800000000000 -0002000004020200048000c00818400101000202080900418948440000080000004000a000100080004401000002000000008100004025000408900000000000 -000a020004020200048000c00918400101000202080980418948440000080000004000a010112080004401000002000000008100804025000408900001400000 +0000000000000000008000000010000000000200000000000000440000000000080000000000000000400100000a000000001000004025000008000000000000 +0000000005020000008000400810000004000200000004000100441000000000080000022000001000400100000a000000001000004025000008000004100000 +0000000005020200008000400810000004000a00000004000100441000000000080090022000001000400100000a000010001000804035008008401005305011 +0000000045020200008020400810000404000a00000004000100441000000000080090022000003002400104000a000010001000804135008008401005305211 1798 O=C(N[C@@H](CC(O)=O)C(O)=O)C1=CC=C(NCC2=CC3C(=NC(=NC=3C=C2)N)N)C=C1 -80002200000004040000000009000002008000000000000000044000001000000000000000000034004000000000200200000000000045000008000000000000 -800022800c100404000008800d000202008008000000000000044100201000000004800000000034004000000000208210100180000045048008000080200200 -c00022880d100404080028800f02020200800800002000000004410020102000000488000000003408400002000060825010458000004504800a000080200a00 -c00062880d180404080029820f02020200800800002000000004410021102000080488000000003408400802014460827012458000004504800a000081200a00 +0008a200800014080000000000000012000000000000000000044000001000000000000000000034004000000000200200000000000005000008000000000000 +0008a2808c001608001008000000001204000800000010000004400020500000000082040000007400400200000020124000a400080005000008000200000000 +8008a6808c001e08009088000000001205000800000210004004400020500000000082440300007400400208000470124000a400080005000808024200002000 +8008a6808c021e08009088000000001205080900000210004084400020500000040082440300007620400228200470124000a400080025040808034200002000 1799 ClC1C=C(CN=C=S)C=CC=1Cl -00000000000000040000000000000000000000000000000000004100000000000000000000000000000008000000000400000000000201000008000000008000 -00000000040000040000000020400000000000000000000008004120008000000000000000000000000008000000000420000000000201000148000000008000 -0000000004000004000100002840010000000000000000000800412020c000000000000001000000000008000000000420000000000201008148000000008000 -0000000004000004000100002840010100000000000008000800412020c000000000000001000000000008000000000420000000000201008148000000008000 +00000000000000000000000000000000000000000000000000004100000000000000000000000000000008000000000400000000000209000008000000008000 +00000000040000000000000000000000000200000000000000004100008000000000000000000000000008000000000420100000000209200148000000008000 +00000000040000000000000000000008000200044000000000104100248000000000000000000000000008000000000430100000000209200148000000008000 +00000000040000000000000000000008000200044000001000104100248000000000000400000000000008000000000430100000000209200148000000008000 1800 O=C(C1C(C)=C(C)NC=1C)C 00000000020000000000000010000000000003000201000000000000000000000000000000000010000000000000000000000000000000000002000000000000 -00000000020000000000800010000000200003000201001000000000000000008000200000000010000800000000000000000000000000000002000000000000 -00000000020000000000800010000000200003010201001000000000000000008000200000000010000800000000000000000000080000000002000000000000 -00000000020000000000800010000000200003010201001000000000000000008000200000000010000800000000000000000000080000000002000000000000 +00000000020000000000800010001000000003000201001000000000000000008000000000008010000800000000000000000000000000000002000000000000 +00400000020000000000800210001000000003000201001000000000000000008000000000008010000800000000000000000000000000000002000000000000 +00400000020000000000800210001000000003000201001000000000000000008000000000008010000800000000000000000000000000000002000000000000 1801 O=C(NC12CC3CC(C1)CC(C3)C2)C1=CC=CC=C1 -00000000000000000000000001000000008000000000002040000000000000000000000000000010004080000002000000000000000000020008000000010000 -00800000000000000000004005000000008000040000002041000000000000100000000004000011004080010002000000000000000100020008000001010000 -008020000000000000c0004005002000008000040000002041000000000080100000000104000031004080010002001000000200000100020008000001010000 -008030000000000000c0004005002010008000040000042041000100000080100000000104000031804080010002001000000200000100020008000001010000 +00008000000000080000000000000000000000000000002040000000000000000000000000000010004080000002000000000000000000020008000000010000 +00008000000000080000004000000000000000040000002041100000008000100000000004000011004080040002000040000000000000020008000000050000 +000080000000000800c0004000000000000000040080012041100000008080100000000004000111004080440002000040000200000080020008000020050000 +002080000000000800c0004000000000000000040088012041100000008080100000000004000111804080440002000040000200000080020008000020050010 1802 C123C(C)(C)C(CCC1C)CC2C(C)CC3 -00000000000000000000000000000000800100000400000000400004000000000000000000040000000080004000020002080000000000000000000000000000 -00000000000000000002000000000200800301200400000010400004000000100000000000040000000080004000020002080004000000000000000002001000 -00000000000000000002000200000200800301202400008010400004080000100000000400060002000880004100020002080004000000000000000002001800 -00000000000000000002000200000200800301202400008010400004080000100000000400060002000880004100020002080004000020000000000002005800 +00000000000000000000200000000000800100000400000000400004000010000000000000000000000080004000000000080000000000000000000000001000 +00000000000000000020200000400000800101000400000000400004000010000000000800001400000080004000000000084200040000000010008000001000 +10000000000002000022200000400000800101000400000800400004000010000000000800001600000080006000020020084200040000004018008000001080 +10000000000102000022200000400000800101000400000800400004000010000000000800001600000080006020020020084200040000004018008000001080 1803 O(OCCCCCCCC)CCCCCCCC 00000000000000000000000000001000000000000010000000000000000840000000010000000000000000000000000000000000000000000000000000000000 00000000000000000000000000001000400000000010000020000000000860000000010000000000800000000200000000000000000004000000000000000000 -00000000000000000040200000001000400000000010000020800000000c60000008010000020000800000000200000000000000000006000000000000000000 -00000000000000000040200000001000400000040010800020800000004c60800008010000020000800000000200000001200000000006000000000000000000 +00000000000000000040200000201000400000000010000020800000000860000008010000020000800000000200000000000000000006000000000000000000 +00000020000000000042200000201000400000000010800020c00000000860000108010000020000800000000200000000200000000006000000000000000000 1804 [Cl-].[NH+]1(C(C2C3C(=CC=CC=3)NC=2)CC(C)C1)C -00000100000000000000000000100000100000400400000080008004010000000000000000000000004088000002000000000000800000000000000010000000 -00000140000000000000000020100000508000500400018081048006010000000000000008000000044088000002000000000000800000000001000010000000 -10000144000000000000000030100000508000500400018085048006018000000000000008000800044088000002000040000000800400020011000010000800 -10000144000000000080000030100000508000d00400018085048006018000000000000008000800044088000002000040000000800400024011000010000808 +00000100000000000000000000100000000002400400000080000000010000000000000000000000004088008002000000000000805000000000000000000000 +00000100000000000200000000100000008002400400000081000020010010000000000000000004044088008002000000100000805000004000010110000000 +00000104000000000200002000100080008022400504200091000020014010004000000002000044044088008002000000100000805000004000010110000000 +0000010400000000020000200010008000802240050421009100082001401000400000000a000044044088408002000000100000805000004000010110000000 1805 BrC1=CC2C(C3N(C)CCC3)=CNC=2C=C1 -0000210000000800101000000a000000000020000000000000000000000000000480000000000000000000000000020000000000800001000008000010000000 -0000214000000820101000008a004000000120000000008001001000000000000490020010100000000000080000020800000000800001000008000010000000 -0200294000000820103000008a004800004120000000008001001000000040000690020010110000000000081000020810000008800001001008000010000000 -1200294000000820503000008a004800004120002000008001001000000040002690020010110000000400081000020810000008800001001008000010000000 +00082100000008000000040002000000000030000000100000000000000010000080000000000000000000008000000000000000800001000008000000000000 +00082100800008008000040082000000088031000000109000000000000010000080020000000000000000008000000000000000800011004008000000000000 +000821218080080080000400820000000d8031000001109000000020000010000080020000004000000020009000000000000000800011004008000002001000 +000821218080082080000400820000000d803100000110900100002000001000008002000100400000002000d000000040000000800211004008000002001000 1806 P(OC1=CC=CC=C1)(=O)(NCCC[N+](CC1=CC=CC=C1)(CC)CC)NCCC[N+](CC1=CC=CC=C1)(CC)CC 00000000000000000000000100000020000000000010204000004000040060000020000000000000006000000002000080000000000000000008000000010000 00000000082000000000004100050020a00040800010204001004000040060100020000000000000006000020002102080000000000000040108000000010000 -00400000082000000080004500050020a00040a00010204101004000040060100c200000000000000064004200021025b1000000000000040108000004010000 -0042000008a000080080004500050020a04040a00010204101014004040060100c300000000000000064004201021025b1000000000000040108000004010800 +00400000082000000080004500050020a00040a00010204001004000040060100420000000000000106400420002102591000002100000040108000004010000 +00420408082000090080004500050020a00040a0001020400101c000040060100420000000000000106400420102102591000002100000040148000004010800 1807 ClC1=CC2S(=O)(=O)C3C(C(=O)N(CCN(C)C)C=2C=C1)=CC=CC=3 -00000000000000000000020000000800800040000000000000801000010100000100000000000000005000000002000000002000000001400028000000008000 -00100000200000006000020000000800828040000000000001801000014100000100000400000000005002400002000280002000000001400028002000008000 -00100004200200006000020000000800828040000008000001883000014120000100004400006002005002400002020280002000000001400038082030008000 -0010000420020000640002000000080082804000000800000188300001412000011200440000680204500242020a020280002000000021400038082030008000 +00000008000000000000020010000800800040080008000000001000010000000100000000000000005000000002000000002000000001400008000000008000 +0010040820000020220002011000080080804008000800000100900001000000010000040000000000d010400002040200402000000001400008000000008000 +0012040c20000020220002111000080080804008000800400100900001002480010000040000080000d010400002040200402012000001604008004060008000 +0012240c20020020220002111000080080804008000800400100900001002480010000240000480400d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a000000000000000000000008000000000000 -0000000080000000000000400400100800000200800000280108200000010000400000000000001000400000000a000000000000000000000808020000000000 -0000000080000000008000400401108800000200800080280108200000010000400000000000001000400000000a002000000020008000000808020000000000 -0000000080000020008000400401108800000200800080280108200000010000400000000000001000400000000a002200000020008000000808020000000040 +0000000000000000000000000000100000001208000001000000000000000000000000000000001000400400000a000000000000000000000008000000000000 +0010000200000000080000400000100000101209000001000100000000000000000000000000001004400408000a000000002000000000000008000000000000 +0010000200020000088000400000100000101209000001100110000080000000000000080000001004400408000a000010002000100000000008000000000000 +0010000200022000088000402000108010101209000001100110000080000000000000080000001004400408000a000010002000100000000008000000000000 1810 O1[C@]2(C(=O)C)[C@@H](CC3C2(C)CCC2C3C[C@@H](C3C2(C)CCC(=O)C=3)C)OC1(C)C -00002000008010000000020040000020c0000a000402000000000004000000000000000000000010001080004000020000000801000101100000000200000000 -00002000808018000009020040000020c8000a000c02008000000005000000000080100000003010001080604000020100040801100101100001000200800008 -20002000908018000009030040001020c8000a021c020080002000050000004000801000000430100410806060080221000408411001a1310001000200a00008 -20402000908218000009030040001420c8004a021c020080002000050000004000811000000430100414806060080221000408411001a1310061000240a0000e +00002000008000000000200040000020c00002000400000000000004000010001000000000000010201080004000000000000800000101000000004000000000 +00802000009008000000240040000020c0000200060002000000000400301000100010c00000001020108020c000000000020800002101021001204010000000 +008020000090084000002c0042000028c2002a00068002000000020400301040108010c00000003020108420c000000000020800002183021041204010000000 +008820004090084000202c0046004028c2002a00068002000000020400303040108010c00000003020308420c000000000820800002183021041204010000010 1811 O(CCCN(CCCOC(=O)N)C1=CC=C(C)C=C1)C(=O)N -00000000040000800000000004001000000000000200000000080000000140084000000000000010004000000000000000000000000000000008000000000000 -00000000040000800000010004001000000000000200000400082420000140084044000004000010004000080000000000000004000000000048020000000000 -00000000440000800000010004001000000200000200000400082420800140084044040004200010004000080000002000000004000800000048020000020004 -00000040440000800000010004001000000200000200004400082620804140084044040004a00010004000080000002000000004000800002048020000020004 +00000000040000800000000000001000000010080200010000000000000040080000000000000010004004000000000000000000000000000008000000000000 +00100002040000800000010000001000000010092200010000000000000040080040000004000010006004000400000000002000000000200808000000000000 +10100002040000800000414000001000000010092200810000000000200040080040040006000010006004000401000008002000000000200808000000000000 +10100002040000c00100414000001000000010092200810010000000200040080040040006000011006004000401000108002000000000200848000000000000 1812 ClC1=CC2CN(C3C(OC=2C=C1)=CC=CC=3)C(=O)NNC(=O)C -00000000000001000000000080000000000002000000000000000004800000042000000000000010005001000002000000042000000001800008000000008000 -0000400002000100000000008a0800000000020000000000010040048040010c2000010400000010305801400002000000042000000001800008000000108000 -0000400003000100001020008a0800000000020001400000010040058044010ca010014400000130305811400006000010042000000001820008000000108000 -0000400003080100501020008a0800000000020011400000010040058044018ca0100144000001303058194000060000100420c0000001820008000000108000 +00000000000001000020000000800000000002000000000000000004800000002000000000000010005001000002000000002000800001000028000000008000 +00000000000001000020000008884000000002050000000001000004805000082000000400000011005081400002001000006008880001000028000000008000 +00000000000001500020020008884010080002850000800001001004805200082000000400000011005091400026401000406008880021000028000000008000 +00000000002001500020020008884010080002850000800001001004805200082000000404000011005291400026401000406208880021004028000080008000 1813 O1C2C(=CC=CC=2)N(CC#C)C1=O -00000000000000000000000880000000000000000000000000000800000000002000000000000000005010000002000000000000000000000120000000000000 -0000500000000100000000088000000000000000000000000100080000000008200000000000000020d010000002000000000000000000000120000040110000 -0000500000000100020000088000000008000000000008020100080000100008a00000400000000120d010000006000000000000080000000120000040110000 -0000500000000100020000088000000008000008000008020100080000100008a00000400000000120d030000006000000000000080000000120000040110000 +00000008000000000000000000000000000000000000000000000000000000002000000400000000005010000002000000000000004000000120000000000000 +00200008000000000000000000000000000000010000000001000000004000082000000400044000005010000002001000000000004000200120080000000000 +00200008000000000000020000000010040000090000000001000000004000082000002400044000005010008006001000000040004000204120080000000000 +80200008000000000000020000000010040000090000000001000000004000082000002400044000005010008006001000000040004001204120080000000000 1814 [Cl-].O(CC[NH+]1CCCCC1)C(=O)NC1C(OC2=CC=CC=C2)=CC=CC=1 -00000002000000000000000000101010000000000000000000000000800800004080000000000010006000000002000000000000000008000108000000088000 -00001002000802000000004000941010000000060004000001000000800800104080000000002010026000000002000000000000080008040108000000088000 -80009002400802000080004000955810000002060804000101000000800a001140800000000020104a6008000002040400400000084048040108000000088000 -80029002440802000080004000955810000002060804000121000000800a001140800020000020104a6008000002040400410000084048042148000000188000 +00000000000000000000000000101000000000000000000000000000800102000080000000000010006004000002000000000000008008000108000000008000 +0000000008000000004008c0021010100004000000000000010000008001021000d000040000005000e004400002000000000000008008040108000000008020 +000000000800000100c008c0821010100804400210000000018004048001021000d000060000005020e085400002000402004002008008040108000000008020 +000800000808000100c008c0921010100804400210000080018004048001021000d000060000005020e085400002010502004002008008044188000800008022 1815 [O-][N+]1C(C)=CC(/N=N/C2=CC=C(N(C)C)C=C2)=C(C)C=1 -0000000010000000000002000000000000008000020000000008000200000000000000004000000100c000000002000000001000002001000008000000000000 -0000000010001000000402000000000000008000020000000008002200100000100400404000000100c00000400a000400021000006001000028080000000000 -0080000010001008000402000080000020008000020000800008003200100000100682404000000100c00000400a000400021000006001000028280000800000 -0090000010001008000402000080000020208000020800800008003200100000100682405000000100c00400400a000400021000006001000028280000900000 +0000000010000000000002000000000000009000020000000000000200000000000000004000000100c000000002000000001000002001000008000000000000 +0000000010000004002402000000000000009000220000000800000200100000000480004000000100c00000400a000400001000006001200028080000000000 +0000002010000004002402000080c00022019000220001000800000200100000000482004000000120c00000400a000401001000006001200028080000040000 +0080002010000004002402000080c00022019000220801000800008201100000000482004000000120c00000440a000401001004046001200028080000040000 1816 P(OC(C)=CC(O)=O)(OC)(OC)=O 00000004000400000000000000000000000002000000000000000000200000000020000000000010000000000000800000008000001004000000040000000000 -00000004000400000000000010000100200002001000000000000008200000000020000000000010000000000000880000008000001004000000040000000000 -00000004000400000800000010000100200202001000000000010008200000000020000080000010000000000000880000008000001004000000040000000000 -00000004000400000800000010000100200202001000000000010008200004000020000080000010000000000000880000008000001004000000040000000000 +00000004000400000000000010000100000002001000000000000008200000000020000000000010000000000000880000008000001004000000041000000000 +00000004000c00000800000010000100000002001000000000000008200000000020000000000010000000000000880004008000001005000000041000000000 +00000004000c00000800000010000100000002001000000000000008200000004020000000000010000000000000880004008000001005000000041000000000 1817 ClC1=NC(N2CCN(C)CC2)=C2C(C=C([N+]([O-])=O)C=C2)=C1 -0000000000000000080000800a000040000000000000000010020008001000000400000000000002000010000000000000000000000001000008080000008000 -0440000000000000080000880e000040002000000000080010020008001000000400080000004402000010100200000000000100004241000008080000008000 -0440000000000001080000880e000040002000000400080010028008001000100404080000004602000010100200400000001184004a41000008080041008000 -0441000000000001080000880e00004001200200040008001002c008001000100404080020004602000010100201400000001184104a41000008080041008000 +00080000400000000000000002000000000000800000100010020008081000000000000000000002000010000000000000000080000001000008000000008000 +0808000040000000000200000a00004000000080000010003002000c08100000001000100000000202005000000900000000008000000100000802200000c000 +0c08000040000000000200000a20004000000080000114003002008c0810400040100010000000020a005000000900000000108000000100000883200002c020 +0c08000040000000000200000a2000400000008008011400300200ac0810400140100010000000020a005080081900080000108000020100000883200002c020 1818 O1C(CCCCC=C)C1 -00000020000044000000000000000000000000000000000000000000000041000000000000000000080000000000000000000000000000000000000000010000 -000000a0000045000000000000000000000000000000000000000000000041000000000000000040480008000040000000000080000000000000000000010000 -000000a0000045400000000000000000000000000000000000000000000041000000000000000048490008000040000000000080020000000001000000010000 -000000a0000045410000200000000000000000000000000000000100000041000000000000000048490008000040000000000080020000000001000000010000 +00002020000044000000000000000000000000000000000000000000001040000000000000000000000000000008000000000000000000000000000000000000 +00002020000045000000000000000000400000000000000000000100001040000000000000000010400008000008000000000000000000000000000000000000 +00002020000045000000000000000000400000000000008000000100001060000000000000000010410008002008000000000000000000000000010000000000 +00002020000045000000000000000000400000000000208000000100001060000000000000000010410008002008001000000000000000000000010000020000 1819 [S-]C(=S)N(CC)CC.[N+](CC1=CC=CC=C1)(CC)(CC)CC -00000000000000021000000100000020000000000010000000004000002020000000000000000000004000000002000000800000000000000009000000000000 -00010000080000021000004100000020a00000000010000001004000002020000000000000000100004000020002200000800000000000000109000000000000 -00010000080000021080024100000020a00000000011000001004000002020000000000000000100004400020002200001800000000000000109000004000000 -00010000080000021080024100000020a00000000111000001004000002020000000000000000100004400020002200001800000000000000109000004000000 +00000000000000020000000100000020000000000110000000004000002020000000000000000000004000000002000000800000000000000009000000000000 +00000000080000020800004110020020a00000000110000001004000002020000000000000000100004000020002000000800000000000000109000000000000 +00000000080000020880024110020020a00000000111000001004000002020000000000000000100004400020002000001800000000000000109000004000000 +00000000080000020880024110020020a00000000111000001004000002020000000000000000100004400020002000001800000000000000109000004000000 1820 [Cl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a0000080000000000040000000000c48800014100002000010004846804104020018000040000000040408000000001000 1821 [Cl-].[Cl-].O(C1=C2C(C=CC=[NH+]2)=C(NC(=O)C[NH2+]C(C)C)C=C1)CC -00000000000002000000000008100000001002000010000000080000800002000010000000000450000000002002000000000000000000000108000000028000 -00000800000002000000400008300040021002000010000400192000800442000050000000000450040200002003000000000000410000000108000000028000 -00000c202400020000004000083a0040021002001090000400192000800442000050000000000450042200002043000040000000418000000108008000029000 -00000c202400020000004010083a004002100200109000040019200080044200005200000000045004220000214300184000008041c000000108008001029000 +00080000000002000080000000100000000002000010000000000000800000000000000000000450000000002402008008000000000000000108000000028000 +010800000000020000a0000000300040020002000054000008000000809000000000000000000450000000082483008008400000400000000108000080028000 +c10800000200120020a0004808340042020002000054000008000000809000000000000000008450000000082483008008400000400004000108000080029000 +c10800000200120220a0004808340042020042000054001418000000909000000000000000008450000008082483008008400000400004200108000080829000 1822 ClC1C(O)=C2N=C(NC2=CC=1Cl)C(F)(F)F -00000000000000000000000000000000000000000000100000008004001000200000000000000000000000000000000c00000100000001000402000000009000 -0000a000040000000000000000000000000040000000100000008004001000200001000000000000000000080200100c40000100000005000402000000009000 -0000a000040000000000000000000000080040000000100000008084001010201001000080800000000000080200120c4000050000000500040200000000b000 -0000a000040000000000000000000000080040008000100000008084081010201001000080810000200000080200120e4000050000000500040280000000b000 +00000000000000000000000000000000000002000000100000000004001000200000000000000000800000000000000c00000100000001000402000000008000 +00000004001000000000000000000000000002000000100000000004001000200000000080000000820000080001100c00000100000005000402000000008000 +00000004001000000002400000000000000002000000100000000204001000200000000088000180a20800480001100c00000100000005000402000000008000 +00000004001000000002400000008000000002000000100000000204081000200000040088001180a20800480011100c00004100000005000402000000008000 1823 [O-][N+](=O)C1=CC2NCCC=2C=C1 -0000200000000000000000000000000000000000000200000042000c000000000000000000000002000000000000000000000000000001000008080010000000 -0000600000000000000000000004000000040000000200000042000c200000000000080000020402000000000080000010000000000041000008080010000000 -800064004000000000000000020400000004000000c200000042000c200000000000080050020402000000000080000010000000000041000008080010100000 -800064004000000080000000020400000004000000c200000042000c2000000000080800500204020000000000800000100000000000c1000008080010100000 +0000200000000100000000000000000000000000000000000042000c080010000000000000000002000000000000000000000000000001000008000000000000 +0000200000000102000200000004040000000004000000002042000c088010000000000000000002000000000201400000000000000001000008000000000000 +0000200000800106000200000084040000000004c00000002042000c08801000000000000000000200000000024140000000000000040100000c000000000000 +0000201000800106000200000084140000000004c00000002042000c08801000000000000000000200000000024140000000000000040100000c000000000000 1824 O1C(C)C1C(OCC)=O -00000000000002000000000000000000000000001410000000000000000000004000000000000010008000000000000000000000000000002020000000000000 -00000000000002000000000000000000000400001410000001000000000000804000000000000010008000000000000000000000000000002420000010000000 -00000000000002000000000000000000000408001410000001000000800000804000000000000010008000000000000000000000000000002420020010000000 -00000000000002000000000000000000000408001410000001000000800000804000000000000010008000000000000000000000000000002420020010000000 +00000004000002000000000000000000000000000410000000080000000000000000000000000010000004000008000000000000000000000020000000000000 +00000004000002000001000000000000000000000410000000080000000080000000000000400010000804000108000000000000000000000020000000000000 +0000010400000200000100000000000000000000041000000008000000008000000000000040001000080400010a000000000000010000000020000000000000 +0000010400000200000100000000000000000000041000000008000000008000000000000040001000080400010a000000000000010000000020000000000000 1825 [Cl-].O1CC[NH+](CCC2N(CCN(CC)CC)C3=C(C=C([N+]([O-])=O)C=C3)N=2)CC1 -00000002000000020000000000100008002000000010000800821008001100000000000000000006000000000000000040000000000001000028080000088000 -00000002000080020000000400100008002000000010000800c210080111000000442800000124860000020000000000400084000220410000280a4000088000 -02400a02006080420220000420100008406000000010a00800c210080191000001442800000124860000020001000200400084000220410000280a4000088000 -02408a02006080420220800424100008486000000010a00800c210080191200001442800040124860042020005000200400084040220410000280a4000088010 +00000008000000020000000010100000002000080018000800020008081902000000000000000006000001000000000040000000000001000008000000008000 +00000008200000220002000110100080002000080018000820c60008081902000010000000000006000081000009081040400400001001000008000000008800 +00000008600004220402000110300080002200080018008821c60008081902020010000001408106000081000009081048401400001001000128000000108800 +200000086000042284420001103000808022000c0418008821c60008081902020010100001408106000081000009081048427400001001020128001000108800 1826 O1CCN(CCC2N(C(CN(C)C)C)C3C(=CC=CC=3)N=2)CC1 -00400200000000000000020000000808002002080000000000003000001000200400000000000000005000000002000040000000000000000000000000000000 -00408200800400000008120000001808002002080800000001403000001100280400000040050000005000800002000040000000000000200080000000000000 -004182408004200040089201000018080020020808000010014030040011002804000000420d0000005000800006000040000200900000200082000000000000 -004182408004200040089201000018080020020808020010014030240011002804000000421d00000450008000060000400002009000002800c2004000008000 +00000200000000000000020000000800002002080008100000002000001800200000000000000000005001000202000040000000000000000000000000000000 +00000200000080000008020000080800202002082808100001402000001800280000010000010400005401000242000060000004000000000000000000000000 +00000200000082000008020000480800202002882808100001402000001802280000050120110400045501008a46000060200004000000010002000000000000 +00000200000082000008020000480c0020200288280810000140200010180328000005012011040004550100aac6800460200004004000010002000000000000 1827 [I-].[NH2+](CC)CC 00000000000000000000000000820000000000000010000000000000000000000000000000000000000000000000000000000000000000020000000000000000 -00000000000000000000000000820000000000000010000000000000000010000100000000000000000000000000000000000000000000020000000000000000 -00000000000000000000000000820000000000000010000000000000000010000100000000000000000000000000000000000000000000020000000000000000 -00000000000000000000000000820000000000000010000000000000000010000100000000000000000000000000000000000000000000020000000000000000 +00000000000000000000000000820000000000000010000000000000000000000100000000000000000000000000000000000000000000020200000000000000 +00000000000000000000000000820000000000000010000000000000000000000100000000000000000000000000000000000000000000020200000000000000 +00000000000000000000000000820000000000000010000000000000000000000100000000000000000000000000000000000000000000020200000000000000 1828 O1C(CN)CC2=C1C=CC(=C2)C 00000024000000900000000000000000000000000200000000000004000000000000000000000000000041000000000000000000000001000028000000000000 -00000024000000900000000008000000000000000200000040000004400020000040000000000000000441800000080010000001000001000028000000000000 -00000024000000900080000008000500000102000200000040002004402020000040000000000000000441800040080010000001000001000828000000000000 -00000024000000900080000008000500000102000200000040022004402024000040000000000000000441800040080010000001000001000828000000200000 +00000024000000900000000008000000000000000200000040000004400020000040000000000000000441000000080010000081000001000028000000000000 +00000024000000900000000008000100000100000200200040002004402020000040000000004000000441000040080010000081008001800028000000000000 +00000026000000900800000008000100000100000200200040002024402020000040000000004000000441000040080010000081008001800028000000000000 1829 NC1=C(C(C)C)C=C(CC2=CC(C(C)C)=C(N)C=C2)C=C1 -00000000000004000000000000000100000002000000000000004000000000000000000000000000000000000000400000008000000021000008000000000000 -000a0000040004000000000002000100000002000008000000004000000000000000000000001000000000000000401000008000000021000008000040000000 -000a0000044804000000000003400100000002000008000000004000000000000000008000001000000000000000401000008080000021000008000040000080 -000a0000044804000000000003400100000002080008002000004000000000000000008000001000000000000000401000028084000021000008000040000080 +00000000000004000000000000000100000002000000000000004000000200000000000000000000000000000000000000008000000021000008000000000000 +0010000004000400000000000200010000000200000a000000004000008200000000000000000000000000040080000000008000000021000008000000000000 +0030000004000402000000020200010000000200000a000000004000008200000000100000000000000000040084004100008000000021000008000000000000 +0030000004008402000000020200010000000200000a100000004000008200000000100000000000000000040084004100008000000021000008000000000002 1830 O(C(=O)NCC(C)C)C1C=C(NC(OC)=O)C=CC=1 -00000200000400000000000000004000000002000000000000000000000001100000800000000010006000000002000000000000000009000108000000000000 -0000020000044000000000000000408000000200000000000000000000000112000080300444001000e000000002000000000000000009a00108100000000000 -0000020000044000000000000000408000009220000000000000000000010112000080300444001000e000000002000200001000084009a01108100000000200 -00001200000444000000000000004090000092200000000000000000000101130000803004c4001000e000000002000208001000084009a81108100000000200 +00008200000400000000000000104000000002000000000000000000000001100000000000000010006000000002000000000000000009000108000000000000 +10008200000c00000000000000104000000002000000000000000000000001100000001004000010006000001003040000000000000009a80108108000100000 +10008200440c00000002000000104800000002000000880000000000000001100000001005000010006000001023040000000000000049a81108108000180040 +10008200440c00000002000000104800400002100000880000000000000001104000001005200010006000001023040040000000000049a81108108010180040 1831 [I-].[I-].S1C(C(OCC[N+](CC)(CC)C)=O)=C2C(C3C(C4C2=CC=CC=4)=CC=CC=3)=C1C(OCC[N+](CC)(CC)C)=O -00000080000000000000000000801020020000000010004020000000010000004000010000000010004000000002020000000000000000000000000000000000 -0000008000000000000000000080102002800000001000c021000408010000004001010004000010004000000002020000000002000000000000081000000006 -0000008400000000000100010080106002804000003000e021000608010000004001810004000010004000000002020000000002000400000000081080100406 -0000008400000000000100012080106042804000003400e0210006080100020040018100040000100040000000020200000002020004000000000a1080100406 +00000000000010000000000000801020000000000010004020000000010000000000010000000010004004000002020000000000000000000000000000000000 +010000000000102000000000008010201080000000100040a1000000010000000000010004000010004004000002028040000000002000000000081000000000 +010080040000512000000001008010201080040000300040a1000000010080800020010004000010004004000002068040000000002000000000081000800400 +0100800410005122000000010080102010800400003080c0a18010004100a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a4000000100000000000000250040000000000000001080000400020002000000000008020004040000002001000802000010000008020001000000100 1833 [Br-].S1SC(=S)[NH+](C)/C/1=N/C -00000000000000000000000000081000000000400000002000000000800000000010000000000000000000000000080000000081000000000000000000000000 -00000000002000000000000000081000010000400000402000000000800001000010400000000000000008000000080000000081000000000000000000000000 -00000000002000000000000000081000010000400000402000000000800201000014400000000000000008000000080000000081000000000000000000000000 -00000000002000000000000000081000010000400000402000000000800201000014400000000000000008000000080000000081000000000000000000000000 +00000000000000000000000000081000000000400000002000000000800000000000000000000000000800020000000000000080000000000100000000000000 +00000000000000000200000000881000000000400000002000200000800000001000000000000000000800020000000000000088000080000100000000000000 +00000000000000000200010000881000000000400000002000200000800000001000000000000000000800020000000000000088000080000100000000000000 +00000000000000000200010000881000000000400000002000200000800000001000000000000000000800020000000000000088000080000100000000000000 1834 O1C(CNC)CC2C1=CC=CC=2 -00000020000000000010000080080000000000000000000000000000000000000400000000000000404040000002000000000000000000000020000000000000 -2000402000000000001000008408000000040000000000000100000000002000040000004000000040404000000a000000000000000080000020000000000000 -2000402000000000001001008408800000040100000000000100002000002000840000004100002040404000000a000000000800000080001020000000000000 -2000402000000000001001008408800000040100000000000100002000002000840004004100002040404000000a000000000800200080001020000000000000 +00000020000000000010000000080010000000000000000000000000000000000000000000000000004040000002000000000000000000000020000000000000 +00000020000000000010000000080010000000000000000001000000200000002000000000008000004040000002001000000000000000008020021000800100 +00000020000000000210000000080014040000000000000001080000200000002000000000008020004040000002001000002200000800008020021000800100 +00000020000000000210000000080014040000000000000001080000204000002000000000008020004140000002001000002200000800008020029000800100 1835 P(OC)(OC)(=O)CCC(=O)NCO -00000080010400000000000000000000000001000010000000000000800000000020000000000010000000000000000000000000001000000028000000000000 -000000a0018420000000000000000000000001000210002000000000802000000020000000000010000000200000000000000000001000000028000000000000 -000000a0018420000000000200000000000001000210002000000000802000000020000000000010000000280000000000008000001000000028000000201000 -000000a0018420000000000200000000000001000210006000000200802000000020000000000010000000280000000000008000001000000028000000201200 +00008080010400000000000000000000000000000010000000000008800000000020000000000010000000000000000000000000001000000020000000000000 +000080c0018400000000000000080000000008000010000000000088800000000120000000000011000000000000000000000000001000000020000000000000 +000080c00184000008000000000800000000080000100008000040888000000001a0000000000011000000000000000000000000001000000020000000002000 +000080c00184000008000040000800080000080000100008000040888000000001a0000000000011000000000000000000000000001000000020000000012000 1836 [Cl-].[Cl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a203803000241000408000000040500a0000804000150020e0400004088200 +00000000000400080000000000101000000000000000000000000000000142000180000000000410000004000000000000001000008001000000000000008000 +01000002000400080000000400101000000000800000000000001002000142000190000000000410000004000002001000001004108101000000004001809022 +010400020044000800080004001010000000008000020000000012020401420001b0000000004410000004000003001000081044108101000000004409809022 +410500020044010800080004003010080000008000021800000012020601420001b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lC1C(C)=C(NC(OCCN2CCCCC2)=O)C=CC=1 -00000000000000000000000010001000000000080200000000401000000000004480000000000010004000000002000000000000000008000108000000008000 -00000080000000000000100010801430000005080200000000501000000000004480000004000010004000000002000000000800080808000109000002008000 -00000080000100001001100510801c30800805080200000000501000000010004480000004000110004040000002000000208800080808100109000002008000 -00000080000100001001100510801cb082180d080200000000501000000010004480000004000110004040000002000020208800080808100109000006008000 +00000000000000000000000010001000000000080208100000400000000000000080000000000010004004000002000000000000000008000108000000008000 +000000800200000000400000120010300004050802081002004000000000000040c0000004000010004404000002000000000000000008000108000000008000 +100000800200100004480004120010308204050802081002044000000000000040c0000004400010004404080002000000800000000008040108008000048008 +100000802200100004480004120010308204050802081002044000000000000040c0000004400010004404080002000080800000000008040109008000048808 1839 ClC1=C(NC(OCC[NH+](CC)CC)=O)C=C(Cl)C=C1.[Cl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a101860000002000000408000010000004400000800400902000000029010108000040008000 1840 ClC1=C(NC(OCCN(CC)CC)=O)C(Cl)=CC(Cl)=C1 -00000000000000020000000000001000000000000010000800400200000100004000000000000010000000000000000400002000000009000100000000008000 -00000000000210021000000000801081000080000010000800400200000100004004100800000010000000000000000400002000082009000900000000008000 -00000000000210029000000000901081020080020010000800400200020100004004100880000011000000000000000400002000083009000d00000000408000 -00000000000210029000000000901081020080020010080800400200020100004004300884000011000000000001000400082000083009400f00000200408000 +00000000000000020000000200001000000000080010000800400000000000000000000000000010000004000000000400002000000009000100000000008000 +00100000020000021040000202001080000000080010020800400000020000000000000800000010000404008000000400002000000009000100100000008000 +0010400002100002104000020a001080000000080010020802400000020000000000000810000210000404008800000480002000000009000181100000008000 +0010440002100006104000420a001080000000080010020802400000020004000000000830000210000404008800000480002000000009300181100000008000 1841 O[C@@]12C3C([C@@]4([C@H](CC3)C[C@@H](O[C@@H]3OC(CO[C@@H]5OC(CO)[C@@H](O)C(O)C5O)[C@@H](O)C(O)C3O)CC4)C)CC[C@]1(C)[C@@H](C1COC(=O)C=1)CC2 -00000000800800000000000000004000800100000800001004000004000008000004008000000000241080000000020000000000008501040424000000000000 -400000008808220800801804200040109001000008000014040000040020880000140080000010002c10800880004a00000040040085010f042d440020000000 -420000608808220810aa9c142000401890150000080001140400000600208800001400800000b0006c9081088200ca000000400c0295090f842d440020020000 -42008060a82a220810aa9c143180c4189015000008a021140403000600208800001400800100b0106c9081088201ca000800c00e02b5290f946d440828020000 +00102050000800000000000040000000800100000800000000000004000018000000000000000000201080004408000000000000208501000420000000000000 +4110205008080084c0000c00400820008001001008000104000040040040188000000000a00010002010800244088000000a0001208501080420808008000004 +4110205008080084c0002c60601c20208407001008000104000040052040188200012000a040900020108002441c8000010a8001229701080420808048049004 +411020510a0800c4c4002c60601c2020840f801118100114010040052040188200012001a040908020108002461ca003030a8041229701080420a0805884d044 1842 O1C2C=C3CC(C)N(CCCCCCCCCCN4C(C)CC5C(=CC6OCOC=6C=5)C4)CC3=CC=2OC1 -00001000000000000000000000000000000000000400000000001000800040000000008000000000400041000000000000010000004001000000800000000000 -00001000000a00080400000000000080012000020400000000441000800040100000008100100000c00041040000000000010000004001000000800000400000 -00015800000a000804000000000000c0012000020400000080c41000a004c1100000008100900000c10041440000010000018010004101000004800200400000 -00015800001a000804004000000010c0012100120400000480c61000a044c1100000028114980000e10241440080010080018010005301080024800208400010 +00001000000000000000000000000000020000000408000000000000800040000000000000000000000041000008000000000000004001000000000000000000 +0000100000000000002000000000000002000000040a000011000010a00040080000000040000010800041000008000000000000404001000000000041000000 +0000100000000000002100000000080002000000042a400091c02011a00840080000900040000010800041000008000000000000404101040000000041004000 +02001000040000000025200020000c0002000000042a400091c02011a00840080000900044100010800041400008000000000000704101040800040041004004 1843 [Ca+2].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C 00200000000000000000020000000000000000000000000000000000002000000000000000000000000000000000000010800000000000000001000000000000 @@ -11058,412 +11058,412 @@ O1C2C=C3CC(C)N(CCCCCCCCCCN4C(C)CC5C(=CC6OCOC=6C=5)C4)CC3=CC=2OC1 00200000000000000000020000000000000000000000000000000000002000000000200000000000000000000000000010800000000000000001000000000000 1844 ClC1=C(NC(OC2C(N3CCCC3)CCCC2)=O)C(Cl)=CC=C1 -000000000000000000000000000000000000000000000000004002002000000004800000000000100040000000020a0400000080000008000108000000008000 -000200000000200000000000000004b14000000000200000004002082000000004800080240040100040004000020a0400000080000008000308000000008000 -000200003000280000010080000204b14000000000240004004002082000000004800080240040120040004000020a0400080090000008024308000000088820 -000200003000280000010080000204b14000000000240004005002082000000004800080240040120040005002420a440008009000000802430800004008c820 +00000000000000000000000200000000000000800000100008400000000010000080000000000010004000000002000400000080000008000108000100008000 +04200000020000000000000204000060000000800020120008404000000810000880008004000010214400400002000400000080000008000108000100008000 +04204800020000008000000204004064000000808020120008404000000818000888008006400012214400400002200c40000080000008204108000100008000 +0420480002001000800000020400406400200080802016000c404002000818000888008006400012214400400002200c40000480000108204508000100008000 1845 [Mg+2].[O-]C1C(C(OC)=O)C2C3=NC(C=C4N=C(C=C5N=C(C=C6[N-]C=2C(CCC(O)=O)=C6C)C(C)=C5C=C)C(C)=C4CC)=C(C)C=13 -00402000000440200000000010000009002201800210080020000010001001000000000000000014028000000000000001000000000185000000400000004100 -00402500044540200020200010000009026201c00210880420004010021001000000204420040014028001004040082801040000400185000080420040004100 -00482500044540240020200010000009026201c40210c80420004010021005000000205420040015028011014840886c01043000c001850002c04200d0104101 -004825000445402400302000300c00090b6201c40290c80420004410829005000000205420040035028a11114850886d01143100d001850032c04304d0104105 +00002004000440000000000010000000002200800210080020000018001801000000004000000014000000000200000801000000000185000000000020204000 +20102004042448904002100410000000006210800a100804a000801800180100000000440008001400400908120408880100040000018d000000000020204000 +2010240604a648b04202100490002000006310801a100804a0008018003a0182000000560008081500400908124408a81300042410018d400000004024204000 +2010240604a668f04202100490022000006318901b106804a401a018003a0182000400560008081500400908124408a81386062410018d400004004024204000 1846 ClC1C([N+]([O-])=O)=CC(Cl)=C(O)C=1Cl 0000000000000000000000000000000000000000000010000002000c000000000000000000000002000000000000000400000020000001000400000000008000 -0000000000000020001008000000000000002000080010000002000c000000000000000000000002000000000000000400000030000001000400000800008000 -0000020000000020001008000000000000002000080030000002000c000000000000000000000002000000100000000400000030000001408400000800008000 -0000020000000020001008000000000000002000080030080002000c000000000000000000000002000000100000000400000030000001408400000800008000 +0000000000000000001008000000000000002000080010000002000c000000000000000000000002000000000000000400000030000001000400000800028000 +0000000000000000001008004008000000002000080010000002000c000100000000000000000002000000100000040400000030000001000400008800028000 +0000000000000000001008004008000000002000080010000002000c000100000000000000000002000000100000040400000030000001000400008800028000 1847 O(C(=O)C1(C2CC(CC2)C1)C1=CC=CC=C1)CCCN(CC)CC -00000000000200020000000000001010000100000010002800000000000140004000000000000010004081000002020000000000000000020008000000000000 -00000000000200020000104000001010000100000018002c010000000021c08040044000000000120040810000024204000000040020010200c8000000000800 -00000000000200020080144000001010008140000018002d010000100021c08040044000000000120040810c00164204000000040020010280c8008000000800 -11000000040a00020081144000001010008140000018002d010000100021c08040044000000000120040810c10164204000000040020010280c8008000000800 +00000000000000020000000000001010800100080010002800000000000050000000000000000010004085000002000000000000000000020008000000000000 +001000020000000200000060000015908001000c00100028010000000020d0800200000000041010084085000002000000000000000000020008800000000000 +601800220000000200800060000015908221000c00100029030000000020d08002081000000410100c4085000002000000000000000000022008800000040000 +6018002a0000000200800060010015908221000c00100029030008000020d08002081000000410104c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a000280000000200011001000020000040000800004000000000000004000000400 +0900004080001100000000000600001012020200000020000000411800101a0002800000002000110010000a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c00804000000100080000000000000000000000000000220 +00000000400412000000000000001000208002000110000003000000000002000000050000000010c008040000041000800000000000000000000000000002a0 +00000000400412000000000000001000208002200110200003000000000002000000050100000010c008040000041000800000000000000000000000000002a0 1850 O(C(COC)COC)C -00000000000400100000000000000000000000000000000000004000000001000000000000000000000000000000000080000000000000000000000000000000 -000000000004001000000000000000000000000000000000000040000000010000000000000000008000000000000000c0000000000200000000040000000000 -000000000004001000000000000400000000000000000000000040000000010000000000000000008000000000000000c0000000000200080000040000000000 -000000000004001000000000000400000000000000000000000040000000010000000000000000008000000000000000c0000000000200080000040000000000 +00000000000400100000000000000000000000000000000000000000000001000000000000000000000000000000000080000000000000000000000000000010 +00000000000400100000000000000000000000000000000000800001000001000000000000000000000000000000000080000002000000000000000000004010 +00000000000400100000000000400000000000000000000000800001000001000000000000000000000000000000000080000002000000000000000000006010 +00000000000400100000000000400000000000000000000000800001000001000000000000000000000000000000000080000002000000000000000000006010 1851 O(C1C=C(/N=N/C2=CC=C(N(C)C)C=C2)C=CC=1)C -00000000000400000000020000000000000080000000000000080000000000000100000000000000006000000002000000001000000001000008000000000000 -0000000000041000000002000000100000008000000000000008002000100012110400000400000000600000000a010400001000000101000008080000000000 -4080000008041000000002400000100000008000040000000008002000100012110602000400000000600000000a810400021000000101100008280000000000 -4080000008841000000002400000100000208000041000008008002000100012110602000400000000600400000a810400021000000101100008280000000000 +00000000000400000000020000000000000090000000000000000000000000000100000000000000006000000002000000001000000001000008000000000000 +0000000000040000002002000000100000009000200000000000000000100010010080000400000000600000000a010400009000000101200008080000000000 +4000002008040000006002001000100000019000240000000000002000100010010082000400000020600000000a810400009000000101300008080000000000 +4080002008840000006002001000100000019000340000000000002001110010010082000400000020600000000a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e12004002800400000124003a400004000000 +000000080000000a0000020010000800000000080018000000000008000040000000010000000010005000000002020000000000000001200008000000000000 +000000080000020a0200020010000880000000080018000001080008004040080000010804000010005002008802060000000010004001200008400008120000 +000000080000020a0200021016000880000000080018000011880008004048084000010804000012015002008806060100002010024001201018400008920000 +002000080000020a020003125640088000000008001a800011880008004048084000010804000012015802108926060100002010024001201018480008920000 1853 [Cl-].O1CC[NH+](CCOC2=CC(O)=C(C(=O)CCC)C=C2)CC1 -00000002000000002000000000101000002001000010000000000000000002400000010000000010202000000000000040000000000001000408000000088000 -1000001204000200200000000010100000a001000010000000400000000002400000010000002010a021000000000000500084000000010004080000008c8000 -1008001204000210200000400810100002e001000010a20010400000000002400100010000002010a021000800000000500084000000010004080000008c8000 -1008001204100210320000480810900002e001000010a20010400000000002400100050000002010a021008800000000500084000040010004080000008c8000 +00000000010000000000000000101000002000000010000000000008000102000000010000000010202000000400000040000000000001000408000000008000 +00040011050000000000480000181000002000000010000000c00008000102000010018000000010202000000c00001040000000000009000408000000008000 +00240011050000020000480000381000002200000010000000c60008000102000010018002008010202004000c00041040020000000089000408000000808000 +00240011050004020000c80000b81000022200000010000000c60008000102000010918002018010202004000c00041050020000000089000408000100808000 1854 [Cl-].O(CC[NH+](C)C)C1=C(C(=O)CCC)C=CC(OC)=C1 -01000000000400002000000000101000004001000010000000000000000002400100010000000410002000000000000000000000000001000088000000000000 -0100001000040000200000008010100000c001000010000400000000000002420100010000081410002100000000000000000000000009000088100040040008 -0100001000040000200000008010100000c001040210044400000000000002420100010200081410002100000000000001000000102009000088100040040088 -0100001000040000200080008010100000c001048210044401000000000002424100010301081410002100100000000001000000102009000088100040040088 +00000000010400000000000000101000004000000010000000000009000000000100010000000410002000000400000000000000000001000088000000000000 +08000090010400000000400100101000004000000010000400000009000000000100010000000c10002000000c00000000008000000009000088000020000040 +08000090010400000002420100101000004000000010000401000009002004000108010001000c10012000000c00000002028000000009000088000020000440 +08000090010400000002420100101000044000008010000401000009002004000128010001000c10012000000c0000000202800000000900208a001020000460 1855 O(CCN(CC)CC)C1=C(C(=O)CCC)C=CC=C1[N+]([O-])=O -00000000000000022000000002001000000001000010000800020008000102400000010000000012004000000002000000000020000000000008000000000000 -00000000000000022000080012001000008001000010000800020008000102400804110004000012005100000002000000040020006040040008000000040000 -00000000100000022408880012001000008001000010100800020008010102400824110004000012005120000002000000040020007048040008000000040000 -0000000050000002240888001a801000008001000010100800020008010102400824110204000012005120000902000000040020007048040008000000040000 +00000000010000020000000000001000000000080010000800020008000000000000010000000012004000000402000000001020000000000008000000000000 +00000010030000020000480001001080000000080010000c00020008000000020000010004400012005002000c02000000001020000000000008000000000000 +00040010430000428000480001001080080000080010000c00020008001000020000010004400012005002000c02000000021020000000000808000000004001 +00040010430000428000481001001080084000080010000c00020048001000020000051004400012007002000c02000000021020000000200808000000004001 1856 ClC1=CC(C(=O)CCC)=C(OCCN(C(C)C)C(C)C)C=C1 -00000000000000002000000000001000000003000010000000000000000102400000010000000410400000000000000000002000000001000008800000008000 -000000000000010020000000001010c0008003000110000000000000000102400000010400000410400100400000000000002000004001000008900080049000 -000000400000010020140800001030c4008003000110000000000200000102400000010400000410400100400000000000002000204001000408900082049000 -002000400000010020140804001039c4008003000114000000000200200102400000010400000410400100400000000000402000204001000408900082049000 +00000000010000000000000000001000000002080010000000000008000000000400010000000410400000000400000000002000000001000008000000008000 +0000001041008000000040000000104000000208001000000000000a000000000400050400400410400000402c00000000002000000001000008000000008040 +0000001041008810000440800000104000000208001000000400000a000000000400050600400410600000402c00000000022000000001000008200080028140 +0000001041008810000440800000104000000208001000000400400a000000000400050600600410600c00402c00000000022000000001040028200080028140 1857 [Ca+2].O=C(N(C1C(C)=C(NC(=O)C)C(C)=C(C([O-])=O)C=1C)C)C -00200000000001000000020010000000008002000201000000100200000000000000080000000010000000000000000004000100000000000100000000000000 -00204000400001020000020010000001008002000201000000100200000000000001080000010010004000200000000004000100000000000100200000080000 -002040004000010202000200100000010080020002010000001002000000000000010a0000010010004000200200000104000100000000000100200900080000 -002040004000010202000200100000010080020002010000081002000000000000010a0000010010004000300200000104000100000080022100200900080100 +00200000000001000000020210000000008002000201000000100000000000000000080000000010000000000000000004000100000000000100000000000000 +00200000400001020000020210000000008002080201000000100000000000010040080000000010000000200100000004000100800000008100200000080000 +00200000400001022004020210001000208002080241020000100000000000010040080000000010000000200100080004000100800000008110200000080000 +00200000400001022004020210201000208002082241020000100000000200010040080000000010000000202100080004000100800000008110200010080020 1858 O1C2(OC(C)(C)OC2)C(O)C2OC(OC2C1)(C)C -00002000008000000000000040000000800000000000000000000000000421000000000000000000000082000000000000000000000000000c00000000000008 -00002000008004000000000040000000800020000000004100100000000621008000000000000000000082104004204000000000000000000c00000002000008 -00022000008004000000000040000000800020000000004100100000000621048000008000080400000082504004204000800000080000000c0000000220000a -08022000008004000000000040000000808220000000004100100000000621048080008000080400800082504004204000800000080000000c0000000220000a +00002000008000000000000040000000800000000000000000000000000400000000000000000000000002000000000800000000000040000c00000000000008 +20002000008000000400000040000000840020000000000000000000000600000400000004000000000002004004800800000040000040000c00000000002008 +20002000008000000400000040204000860020000000004000000000140600000400010004082000000002006004800800000040000040000c00000001002008 +20002000008000000400000040204000870020000000004000000080340620004400010004082000000002006004800800000040000040000c00000001002008 1859 [Cl-].[Cl-].O(CC1=[N+](CC[NH+](C)C)C2C(=CC=CC=2)N1)C1=CC=CC=C1 -0100000000000000000000000010000000400002000000000000800000000200000002000800000000600000000200000001000000000000008a000000000002 -0100040000000000000000400010000040400002000000000380800000100210000002008808800002600000000200400001400000000004008a000800400002 -0100040002000000008000c00010000040404002000040040380800000100212008002008808800802600000000600440021500000000004209a100800400002 -8100040002000000088000c000100000404040020000401603808000001042320080020088088008026000000206004c0021500004000004209a100800400002 +0010000000000000000000000010800000400200000000000000000100010000000002000000000000600000040200000001000000000000008a000000000000 +0810000000000002020000420010800000400200040000000100008100010810000002000000802000600008040a00200001000000010004008a000000000000 +0818000000000002028000420010808000400200040100000100008100010810010002000020882000700008040a00240521820040010084008a000000000200 +081800001000000212800042001080800040020084010000010000810001081001000200002088200070000c040a80240521820040010484008a000020400200 1860 O(CC1CCN(C)C1)C(=O)NC1C(C)=CC=CC=1 -00000000000000000000000002000040000000800200000014000000000800004400400000000010004000000002020000000000000008000100000000000000 -000000000020000000000000020800c000000086020000001501000000080000440040000000001000400000000a0300000000000a0008440100080000000000 -000000000020000000000200020800c000000086020000001501000000080000442040000040081200400000000a0301000000000a400c440508080000000040 -000000000020000000000200020800c0000000860200000055010000000a0800442040000040081200400000000a0301000000004a400d44050a080000000040 +00100000000000000000000002001040000000800200100010000000000010000000400000000010004004000002000000000000000008000100000000000000 +081000000820800000421000020010c0000000800200100011000000000110000000402000000010004014000002000000000020000008000100020000000000 +081210400820800000421000028010c000000482020010001100000000011001000040200020001000401400400200002000802000000c000100020000000000 +081210400820a00004421000028010c0000004820200100011000000000110010000402000a0001000401c00400200002000802000000c000100020000000000 1861 [Cl-].[NH3+]C(C1=CC=CC=C1)C -00000000000000800000000000100000000002000000000000000000000000000000000000000004004000000002000000000100000000000008000000000000 -00000000000000800400004000100000000002000008000001000000000000000000000000000084004000000002000000000100008000000008000000000000 -00000000000000800480004000180000000002000008000001000000000000000000000000000084084000000002000000000100008000000008000000000000 -00000000000000800480004000180000000002000008000001000000000000000000000000000084084000000002000000000100008000000008000000000000 +00000000000000800000000000100000000002000000000000000000000000000800000000000004004000000002000000000000000000000008000000000000 +00000000010000800000004000100000000002000000040001000000000000000800000000000004004000000002000000000000000080000008000000010000 +00000000010000800080004000100000000002000000040001000000000010000800000000000004004000000002000000000000000080000008000001010000 +00000000010000800080004000100000000002000000040001000000000010000800000000000004004000000002000000000000000080000008000001010000 1862 ClC1=CC2C(=NCC(=O)N(CCO)C=2C=C1)C1C(F)=CC=CC=1 -0000000000000000000000000c010000008000800000000000801000010000000000000000000008005004000002000000002000200001000028000000008000 -0400020004000000000002000c010000408000800000001001801000010004000020002400000008005006440002000000002000200a01000128000000008000 -0440020404008011000802800c010000408000800000001001841800410004000024106400004008025006440002000000002000200a01000128004000008000 -0440020404008011000802820c09000040800080000900100184180041000400002410640000401802500644000a000800002008200a0100012c004000008000 +00080008000000000000000014000000008000800008000000000000010000000000000000000001005004000002000000002000200001100028000000008000 +0408020800800020000020001500010000800080000800000102100011000001002000040000002100500440000200000000a000200001100028000000008000 +840a020c008000a0000020005500010000890080000800000106100011000001002000040000482100500640001200100000a0002000a1500028000020008000 +840a020c008010a0001020005500010100890280000800000106100011000001002000050000482100500640001200100080a0002080a1500028000020408000 1863 O1CN(C2=CC=C(OCC)C=C2)C(=O)C2C1=CC=CC=2 -00000000000002000000000080000000010000000010000000001000010202000000008000000000007000000002000000000000000000000008002000000000 -00004410000022000000000080800000018000800010000001001000018602080000088000000004007000400002000000000000420000000208002000000000 -80004414000022000000200080808000018000c00010000001001800018602088080088000000004007000404002000000004001420000008208002000006000 -80004414000022000400200080808000018000c00010004001001880018602088080088000000004007000484002000000004021420000808218002000006000 +0000000000000202000000000000008000000000001000000000100001000000000000000000000000700000040a000000000000000000000028200000000000 +0000001100400202000000000000008000800140003000000100100001000000000000000000000000700048040a001000000000000100000028200800180001 +00080015024002020001000000000090028045c4003001000108100001000040000000000000000000700248040a001000000000200100000028200800180001 +00080015024002020001004000000090028045c40030010001081000010000c0000000000000000000700248040a001002100010200100000028200804190003 1864 O1N(CCC2=CC=NC=C2)CC2=C(C=C([N+]([O-])=O)C=C2)C1 -0000000480000000000000000000000800000000100000000002500c800000020000000000010002004000000000000100000000000001000008080000000000 -0200400481000200000000000004000800000000100080020002500c800001020000080000114402004001000400008100008000000241004008080000000000 -8200400481001210040000001006000800000000100080020002500c8000011208000800001144820040110004002081020080000802410040080a0080020000 -8200410481009210060000001006000880400000100080020002500c8000011228000800001144820040110004003081020080800802410040080a0080020000 +0000200400000000000000000000000000000000100800000002400c880800020000000000050002004000000000000000000000000001000008000000000000 +0000600401000210000200000004000000020000500800032002400ca80800020000000000054002054001000001000000000000000201000008000000000000 +0000600403000230040200000084000000020000500820072002400ca81800020000000200254002054001000021000020000000000201088008000010000000 +0000600403400230040210080084000000020000500820073003400ca8180a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a000000400000000000000000000000400000000000000004000000002004000000000004000000008000000090000 -0000000000000000000000400200000000a001000400000001000200000018000400000000000000004000200002004002000800004000000208000000090040 -0000000000000000008202400200000000a001000400000401000200000018800401000000000000004001201002004002010800004000000208000010090040 -0000000000000000008202400200000000a001000400000401000200000018800401000000080000004001201002004002010800004000000208000010090040 +0000000000000000000004000200000000200000040010000000000000400000000000000000000000400000000a000800000000000000000008000000080000 +0000200000000020000004400200220000200020040010000100200000400000000000000000000002400000000a000800400000000000000008000000080000 +8000200000000020008084400200220100210020040010000100200000400000000000001000000002400000000a020800400000100000000008001000080040 +8000200000000020008084400200220100210020040010000100200000400000000000001000000002400000000a120800400000100000000008001000080040 1867 O(C1C(C=C(C2=CC=CC=C2)C(O)=O)=CC=CC=1)C -00000000000400000000000001000010000008000020000000100000000000000100000000000010004000000002000004000000000004000008000000000000 -40800000000c00000400004001000010800008000020000001180000000000200100000008000010004000010002000004000000000004000008000000002010 -40800000000c00000480004001000018800008000020000101180000000200200900000108000010044000810002000004c00000000004000008100000002010 -40800010000c00000480004001000018800008000020000101180000000200200900000108000010344000890002000004c00000000004000008100000002010 +00010000000400080000000000000000000000000020000000100000000000000100000000000010004000000002000004000000008004000008000000000000 +00010080000400080000004000000000001000000020000401100000008000000100000000000010004000400002000204020000008084000008000000040022 +000100810004000800800040000000000010400000a0000401100080008000010100008000000010004402440002000204020000008084000008002008040022 +008500810204000800800040000000000010400000a0000401100080008000010100008000000010004402440002000204020000008084000008002008040022 1868 ClC1C(NC(OCC2CCN(C)C2)=O)=C(C)C=CC=1 -00000000100000000000000002000000000000800200000014400200000000004400400000000010004000000002020000000000000008000108000000008000 -000000001000200000000000020800a000000080020000001441020000000000444040000400001000400000000a0200008000000a0008040108080000008000 -000000001000200000000200020800a000000080120002001441020000000000444040000440081000420000000a2600008000000a0008040108080004008060 -000000001400200000000200020800a000000280120002001441020000000002444040000440081000420000000a2600008000000a000904010a084004008260 +00100000100000000000000202000000000000800200100010400000000010000000400000000010004004000002000000000000000008000108000000008000 +081000001000800000420002020000e0000000800200100010400000000010000040c02004000010004414080002000000000000000008000108020000008000 +081010401000800080420402028002e0000000800200100010400000000010010040c02004200011004414080006200000000000000008000108020000008000 +081010401000a00080420402028002e0000000800220100010401000000012010040c02004a00011004414080006200000000000000008002108020010008000 1869 S1CC2C3C(NC=2C2=C1C(F)=CC=C2)=CC=CC=3 -0000000000000000000000000c00000000000080000020100000800001000000000000000010000000400000000200000010000020000000000a000000000000 -8000020000800000000000000c00000040800180000822100100800001000000000000080410000000400000000200010010000021000000000a000000025000 -8000820400800040200000000c00004040812180000822104100840001000100000000880411000000400000000202010010040021000000031a000000025000 -8000820400800040200000000c200040408521800008a2104100840001000100000001880c11000000420000000202010010040021000000031a004000025000 +0008008000000000000000000401800000000200000000000000000001000000000000000000001000400000000200000000000020000000000a000100000000 +0008028000000000020000080401800000800200400000000100000005000000000000800500001000440000008280800000000020400000000a000100000000 +020802cc0002000082000088140180800080020040000000010000000520040000000080050000100244000000a280800000000a30400000000a000100000000 +820803cc0022008082000088140180800080020040000000010000000520040000000080050000102244000000a280804000800a30400000000a000100000000 1870 O1C2C(=CC=CC=2)C=C(C(OC)=O)C1=O -00000080000400000000000080000040000000000000000004000000000001002000000000000010005000000002000000000000000001000000000000000100 -00004480002400000000000080000040000000000000000085000020000001002000001000000010005002000002002000000400000001000000008000000100 -0000448000240000000000008000004000000040000000008d00002000000100a000021008000010005002000102002000000400400001000000009200000500 -000044a000240800000000008000014040200040000000008d00002000000100a000021008000010005002000102002000000400400001000000009200000500 +00000000400400000000000000000000000000000000000004000000000001002000000000000010005044000002000000000000000001000020000000000000 +00000000400400004000000004000000000000000000000005000000000001002000000002000110005044000002045000000000140001000020200000000000 +80008008400400004000000004008010000000000000000005000000000001202000000082800110005044000202045000000000140401000020280000000000 +8000802840040000408000000400801000000000000000000d000000000041202000000082800110005044000202045000000000140401000020280000000000 1871 BrCC(OCCCCCCCC)C1=CC=C(C(C)(C)C)C=C1 -00000000000000000000000000209000000000000110000000000000000040400000010000000000004000002000000000000100000000000088000010000000 -00000000001000000000000000209300000000000110000820000000000060400020010000000010804000002200400000000100020000000088001010040800 -00040000001000000040000000209300000000000110000820800000000460c00020050020020010804000402200c00000000100020000000188003010040800 -00440001001000000040000000209300000000040110000820800400040460c00022050020020010844000402200c00000000100020000000188003810040800 +00000000000000000000000000209000000000000110000000000000000040400800010000000000004004002000000000000000000000000008100000000000 +00000002000000000000000001309004040000000110000020000000000060400800110000000010804004002200408000000000000004000008101000000000 +0000010200000000004000000130900c0400000001100000208000000000606008005100000200188040040a2200408000000008000004000008101000000000 +0000012200080001004004000130900c040000000310000020c000000000606208005100000200188040040a2200408000000208000084004008101000000000 1872 O[C@]1(C(C)(C)CC(=O)C=C1C)C=CC(C)=CC(O)=O -00000000000800000000000000200020800002000200000080000000280000000000000000000010001000000004000000008000000105020000000000000000 -00000000000800002000004000a00020a00002000240008080000000280000000000400000001010001000000004010000008000000105020000000002000000 -00000000020800002000014000a00022a00002000240008080000000280000000000400800001010001000804004010000008000100107020000000002000000 -00000000020800802000014000a00022a00202400240008080100000280000000000420800001010001000804004010000008000900107020000000002000000 +00000000000800000000000000000020800002000200000080000000280000000000000000400010001000000004000000008000000105020000000000000000 +000040000008000020000000000000208000120002402000c0000000280000000000400000401010001000000004000001008000000105020000001002000000 +000040000008000220000000000000208000322002402000c0000000280000000400400800401010001000200004000001888000000105020000001002000000 +000060000008000220200820000000208000322002402000c0000000280000000400400800409014001000200004000001888000000105020000001002000000 1873 BrC1C=C(NC(=O)C[NH+](CC=C)CC=C)C=CC=1.[Cl-] -0100820000004c000000000000100000000020000000000000000000800000000000000000000010004000000002000000000000000001000108000040000000 -0100820000004c000100002000100000000020000001001000000000800000000000000004400010004000000802000000000000200001200108800044000000 -0100820000004d200100002000500040000020200001801000000000800000000000040004600010004000000802000000800000200001200108800044008000 -0120820000004d200101002000500040000020200001801000000000800001000000040004600010004000000802000000900000200001200108800044008000 +0000830000004c000000000000100000000020000000000000000000800000000000000000000010004000000002000000000000000001000108000040000000 +0000830010004c000100000000100000800020000001000000000400800000000000000004000010004000000023000000000000000001200108800044000000 +0000870010004c00210000000010000080002000000180010004040080020000000000000400001000500000002300000000000000000120010a800044000008 +0000870010004c04210000000010000080086000000180010804040080020000000000000400001000500000002308000000000000000120010a800044000008 1874 O1C2C1CC1C(C2)CCCC1 -00000000000000000000000000000000000000000000000000000000000020000080000000000000000080000000820000000000000000000020000000000000 -00000000000000004000000000000000000000000000000000000000000020020080000240004000000080000000820000000000200000000020000000000000 -00000008000000004200000000000000000000000000002000000001000020060080000240004000000080000000820000000000200000000020000000000001 -00000008000000004200000000000000000200000000002000000001000020060080000240004000000080000000820000000000200000000021000000000001 +00000000000000000000000000000000000000000400000000000000000010000080000000000000000080000000000000000000000000000820000000000000 +00000000000000000000000004000000000000000400100000020000000012000080000000000000000080000000000000200000000000000820000002000000 +00000000001000000000000004000000000000000400100000024000000012000080000001000000000080000000040000200800000400000820000002000000 +00000000001000000000000004000000000000000400100000024000000012000080010001000000000080000000040000200800000400000820000002000100 1875 ClC1C2NC(OC(C)(C)C=2C=C(Cl)C=1)=O -00000020008000000000000000000000800000000000001000400000000000000000000000004000001000000000000000002000020001000002000000008000 -00000020008200000100000000400200800000000000a01000400000000000000000000801004000001000000010001000002000020001000002000000008000 -00000020408240000100800000400200800020000000a01000400000001000000000000801004000001400240010001000002000020001000002000000008000 -00000020488240000100800000400200800020000000a01000400000001000000000000801004000001400240010001000002000020001000002100000088000 +00000000008000000000000000008000800000000000000000400000000008000000000000004000001000000000000000002000020001000002000000008000 +00080001008000000110000400008000800000000000800000400000100008000000000800004000001000000000000000002000020001000002100000008000 +00080001008000100114000400008000801000000000802000400000110008000008000800004000001040000000008000042000020001000002108000008000 +00080001008000100114000400008000801000000000802001400000110008000008000800084000001040000000008000042000020401000002108000008000 1876 [I-].[I-].O(CC[N+](CC)(CC)CC)C(=O)C1C(C(OCC[N+](CC)(CC)CC)=O)=CC=CC=1 -00000080000000000000000000801020000000000010004004000000000020004000000000000010004000000002000000000000000000000000000000000000 -00000080080000400000000000801220200000000010004005000008000020004001000000000010004000000002000000004000000000000000000000000000 -00090080080820400000000000801220200000000010004005000008000020204001000000000010004000000002000200404000800000000000000000000000 -00090080080820400000000000801220200000000010004005800008020020204001000000000010004000000002008200404000804000000000000000000000 +00000000000000000000000000801020000000000010004004000000000020000000000000000010004004000002000000000000000000000000000000000000 +01000000080000000000000000801220000000000010004015000000000020000000000000000010004004000002000040004000000000000400000000000000 +01000000080020000000000000841220000000000010004015000000000020000000000000000010004004000002000040404000020000000400200010408000 +01000000080020020000000000841220000000000010004015000040000020000000000000000012004004000002000040404100020000000401200010408000 1877 O(CCN(C1CCCCC1)CCC)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000000000000001000000010000010000000000000000100004080010000000210004000000002020000000900000000000408000000000000 -40000010000000010000004000001010000010100418000001100000000100004080010000004290004000008002020000000900000000200c08000000500000 -40000010000000010080004000081010000050100418020001100000000108004080010000004298004000008002020000004940210040600c18010000540000 -400002100000000100c0004000081010000450100418020001101000000108204080012000004298204000008002020000004940210040600c38010000540000 +00000000008000000000020000001000000000080010010000000000000010000880010000000010004004000002000000000000000000000408000000000000 +001400000180000000000240040010120000000c4010050001002020000010200880010400000010004004000002000000000000000000000408000000080000 +001400400380000000800240040010120000400c601005000100242000001020088001048008001000400600000a000000000000000001000408004001080080 +001400400b80000000800240040010520000400c601005000100252000001020088001248008001000410600000a000000000100000001000408004081084080 1878 O=C(NC1=CC(O)=CC=C1)CCC -00000200000000000000000000000000000001000010000000000000800000000000010000000010004000000102000000000000000001000508000000000000 -00000200000000000000000000400000208001000210000000000000800000000080010004400010004000000902000000000000040001200508000000000000 -00000a00000040000000000400400000208001200210020000000000800000000080010004400010004000000902000000000000040401208708000000000000 -00000a00000040000000000400400000208001200a10020000000000840000000080010004400010004000000902000000000000040401208708002000000000 +00000200000000000000000000000000000000000010000000000008800000000000010000000010004000000102000000000000000001000508000000000000 +20000200000000000000000000000000a00000000010000000000008800080000080010004000010004000000103000000000800000001200508000000000000 +20208200000400000000000000000000a00000000010800200000008800080000080010004100010004000000103000000000800001001200508000000000100 +20208200000400000008000000000000a00000000010800200000008800080000080010004100010004200000103000000080800001001200508000000000100 1879 N1(C2(CCCCC2)C2=CC=CC=C2)CCC2(CCCCC2)CC1 -00000000000000020000000000000000100000000004000000000004000000000480000000000000004001000002000000000000000000000008000000000000 -0000000001008002800000400000001010000000000400000100000400008080248000040000800000400100000200000000400000000000000a000000000000 -0000200041208012808080400000001010000000000400010100000400008082348000040000880002400180000200008000400000000000000a000000002000 -0000200041208012808080400000005010000200000400010100000400008082348000040000880002400180000200008040400000082000000a000000002000 +00000200000000020000000000000000100000000000100000000004000000000080000000000000004001000002000000000000000000000008000000000000 +00000200000000028040004000000010100000000000100001000004000084800080000400400000004001000006000000004000000000000008000000020080 +000102004400000280c0004000000010100000100000100101000004800084800080000400400800004001001006080001004100000000000008000004020081 +000102004400000280c0004000000010100000100008100101000004800084800080000401400800004001001406084041004100000000000008000004020081 1880 O1C2=C(C=C([N+]([O-])=O)C=C2)C(N2CCN(C)CC2)=NC2C1=CC=CC=2 -0040000000000000080000008a000000000000000000000010020008001000002408000000000002004001000002000000000000000001000008080000000000 -0040400000000000080000008a000000002000000000080011420008001000002408090004004402004001000002000800000000005049204008080000000000 -0240400000000001080000008a0800000220000800000a009142204800100000a40809000400440200400110008200080000400000584d204008080002000010 -1a40400000001001080080008a0800008220000880000a009162204800300000a40809000400450200c00110008220080000400400584d204008080002000010 +00080000000000000000000002000000000000800000100010020008081000002008000000000002004001000202000000000000000001000028000000000000 +0008000000000080000200000a0040000001008000201000b1020008081000002088010000000012004001000203001000000000100001000028002000004002 +0008000000000090000210000a0240104401008000201080f102000808102000208a010200100012084001000203001000800000300001000028052000004002 +0008000000004098000210000a0240104401008020201080f102000928102000208a012200100012084001404203001000800000300001000028052000004002 1881 ClCC[N+](C[Si](CC)(CC)C)(C)C 04000000800000000000000000001000000000000050004800000000000000003000000000000000000000000000000000000000000000000000200000000000 -04000000800000000070000000001000000000000050004800000002000000003000000000000000000000200000000000000000000000000000280000000000 -04000000800000000070000000001000000000000050004800000002100000003800000000000000000010200000000000000004000000000000280000000000 -04000000801000000070000000001000000000000050004800000002100000003800000000000000000010200000000000000004000000000000280000000000 +06000000800000000050000000001000000000000050004800000002000000003000000000000000000000280000000000000000000000000000200000000000 +060000008000000000d0000000001000000000000050004800000002400000003000000000000000800000280000000000000000000000000000200800000000 +060000008000100000d0000000001000000000000050004800000002400000003000000000000000800000280000000000000000000000000000200800000000 1882 C1(CCCC2C1=C(C=CC=2C)C)C -00000000100000000000200000000000000000000602000000000000000000000080000000100000000000000000020000000000000000000008000000004000 -00040000100000000001200000000000000000000602100000000100000000000080000000100000000800008000032000000000000000000008000000044000 -00044000100000008001200000000400000000020602100000000104040000100080000000100000000800008000032000000000001000000008000000044020 -00044000100000008001200000040400000000020602300000000104040000100080000000100000000800008000032000000000001000000008008000044020 +00000000100000000000200000000000000000000600000000000000000010000080000000000010000000000000000000000000000000000008000000004000 +00000000100008000000200100000000000000000600100010000000000010000080000000000010001000000000010000000000000000008008000000004014 +800000001002080000002001000000000000000006001000100000040000100000a0000000000010001000000000010000000008000000008008000080804014 +800000001002080000002001000000000000000006005000100000040000100000a0000000020010001000000000010000000008000000008008000080804014 1883 S(P(OCC)(=O)C1=CC=CC=C1)CC1=CC=CC=C1 -00000000000002000000000000000000800000000010000040004000000000000020000008000000004000000002000000000100000000000008000000000100 -00000000800002000000004000002000a00000000210000241004000200000000020001208000000004000000002000000000100800800000108000000000100 -00000000800002000080004000002000a02000000210000241004000200000000020001208000200004000400002000001000100820800008508000000018100 -00000000800002200090004000002000a02000000210000241004000200000001020001208000200004000440002000001000100820800008508000000018100 +00000000000002000000008000000000000000000010000040004000000800000020000008000000004000000002000000000100000000000008000000000000 +0000000080000200000000c000402000200080000010000041004000000800000020001008000400004000000002000000000101000000000118000000000800 +0200000080000200018000c000402000200080000010000041004000000800000020001008020400004000200002000001020101100000000318000000010800 +0200040080000200018000c000402000200080000010000041004000000800000020001008020400004008200002000001020101100000000318002002010810 1884 O=C1N(CCN2CCOCC2)N=C(C2=CC=CC=C2)C2C1C2 -00008000000000000000000000000040002000080000000000001000000000000400010000000000105080000002000040000000000000000088000000000400 -000080000020000000001040000000400020001800000000014010001000000004000100000400401051848000020002400400000080000000a8000000080400 -000580000020000100801041000000600c20001800400000014010001008004004000100020400401251848000020002402400000080004000a8000000080400 -000582000020000500801041000000600c2100180040000001401000100800400400010002044040125184a000020002402401000484004100a8008000080400 +00000000400000000000000000000000002000080008100000000000000000001000000000000000105280000002000040000000000000000088000000000400 +00000000400080000000004000000000002002080008110001c00000000200001020000000000000305680000012000048000000000001400088200100000440 +00080000c00880002080004100400000002002180008110001e00000000200005020008100020000305684000012000048000000000001410088200100040440 +00080000c00880002080214100400000002022180008110001e00000000200005020008100020020305684040112000049000000000009410088201110040440 1885 ClC1=CC(C)=C(N/C=N/C)C=C1 -00000000100000000000000000080000000000000200000000000000000002000000000000000000000000000001000000002000000041000008000000008000 -08000000100000000000000000080000020000000200000000000000000002000000000600000000000000400001000000022004000041000008000000009000 -08000000100000000020080000080000020000000200000020000000000002000000000600000000000000404001000000022004400041000008000080009000 -08000000100000000020080000080000020000000200000020000000000002000000000600084000000000406001000000022004400041000008000080009000 +00000000100000000000000000080000000000000200000000000000000002000000000000000000000000400001000000002000000001000008000000008000 +08000000100000000000000000080000020000000200000000000000000002000000000402000000000000400081000000002000040001000008000000009000 +08000000100000000020000000080400020000000240000000000000000002000000000402020000800000400081004000002000240001000008000000009000 +08000000100000000020000000080400020040000240000000000000000002000000000402020008800000400081004800002000240001000008000000009000 1886 O(C1=CC=C(C2C3C(=CC=CC=3)C3C2=CC=CC=3)C=C1)C -00000100000400000000000000000000000000000000000000000000010000000100000000000000006000000002000000000000004000002008000000000000 -0000011000040000000000000000000004800000000000000100000001000402010000000000000000600240010a000000000008004000802008000000000000 -0010011400040088000000000000000404800000000000000150000001000402010000080000024000600240012a000000000008004000802008000000000000 -0010019400040088000000000000000404840000000000000150000001000402410000080000024000600244012a000000000008004000802008000000000040 +00000100000400000000000000000000000000000000000000000000014000000100000000000000006000000002000000000000000000002008000000000000 +0000011000040000000000000000000008800000010000000100000001400080010000000000000000600240010a000000008000000000802408000000000000 +0000011400040008000000000020000c08800000010000000100000001400080010000000000000001600240012a000004008040004000802408000000000000 +0000011400040008000000000020200c08800000010000004100000001400080010000000000808001600240012a000004008040004000a02408000000000040 1887 ClC1N=C(C2=CC=C(C)C=C2)N=C(C2=CC=C(C)C=C2)N=1 -00000000000000800000000000000040008000000200000000000000001000000000000000000000004000000000000000000000000000000028000000008000 -06000000000000800000010080000040028000000200000008000000001000000040000004000000004000000000000000200000010000000028000000008000 -06000000000000800200010280800040028000000200000008000000001000000050040084000000004000000000000000240000010000001028000000808000 -06000000000000888202010280800040028000000200000018000004001000000050040084000004004000000000000000240000010000001028000000808400 +00000000400000800000000000000000008000000200000000000000001000000000000001000000004000000000000000000000000000000008000000008000 +00001000400080800000010000000000008000000200000000000000001000080040000005080000004010000080000000000000000000000008100020008000 +000012004000808000004100800000000080000102000000000000000010000800400400050c000000401000008000000000000100000000a008100020008000 +000012004000808000004100800000000080000102000000000000040010000800400400050c001000401000008000000010000100000000a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c20000000060100240010040020000800000400200000200000000000004000000000040000000 1889 ClC1=CC2CO[NH+](CC[NH+]3CCCCC3)CC=2C=C1.[Cl-].[Cl-] -00000002800000000000000000100000000001000000000000000004000000000080000000000000000000000000400000002000000001000008000000088080 -00001002800000080000000000140014000201008004002000000004004000000080000400002000000000400000408000002000000001000008000002088080 -80041002c00040080000400000140014000201028104002000000004004000810080000400012000400008410000408000002000000001000008100002088080 -82251002c00040080000400000140014000201028104202000000004004000810080000400012000400408410010408000002000000401000008100002088080 +00002000000000000000000000100000000000000000000000000004000102000080000000000000000000000001400000002000000001000008000000008080 +000020000002000000000080001400100002000000000000800000042041020000900004000000000000004000014000000020000000010000088000820080a0 +000020000002400000000080803400180802008000040000800008042041020000900204180000002000004000214000000020000000010000088008820080e0 +00002000000240000400008080b400180802008000040000800008042041020000900204180024002000004000214000010020200080011000088008820080e0 1890 O1C(C2C(C)=CC=CC=2)=NN=C1C1C(C)=CC=CC=1 -00000004400000000000000000000040000000000200000000000000010000002000000000000000004000000002000000000000000000000000000000000000 -00000004402000002000000000000040008000010200000101000000010000002000000000000000084000000002000000000400000000000000000000000000 -00000004402000002000000000000040028000018280000101000000010000002000000000000100084000000002000000000400000004004000000000000000 -00000004402000002000000000000040028000018280000101000000010000002000000000000100084000280002000000000400400004006000000000000000 +00000004000000000000000000000040000000000200000000000000010000002000000000000000004000000002000000100000000000000000000000000000 +00000044002000400000000000000040008000000200000101000020010000002000000000000000004000000002000000100000000800000000000000000000 +00002044002000400000000000400040028000000200000101000020010000002000000000000000004000000002000000100000004904000000000000000000 +00002044002000400000000000400040028000000204020109000020010000002010000000000000004000000002000000100000004904000000000000000000 1891 O=C(N)CCCC[N+](C)(C)C -00000000040000000000000000001000200001000000004000000000000040000000000000000010000000000000000000000000000000000000000000001000 -00000000040002000000000000001000200001000020024002000000010040000040000000000010000000000000000000000000000000000000000000001000 -00000000040002000000000000001000200001000028024002000000010040000040000000000010000000040000000000000000000000000000020000001000 -00000000040802000000000000001000200001000028024002000000010040000040000000000010000000040000000000000000000000000000020000001000 +00000000040000000000000000001000200000000000004000000008000040000000000000000010000000000000000000000000000000000000000000001000 +00000000040000000000000000001000200000000020004000000008000040000044000000100010000000000000000000000000000000000000000000001000 +00000000040000000000000000001000a00000000020004000000048000040000044000000102010000000000000000000000000000000000000000000801000 +00000000040000000000001000001000a00000000020004000000048000040000044000000102010000000000000000000000000000000000000000000801000 1892 S(S(O)(=O)=O)CCCC/N=C(/N)\N 00000000040000000000000000008000000080000000200000000000002040040400000000100002000000000000000000000000000000000000000000000000 -000000000440000000000000000082000000810000002000000000000020400c5400000000100002000004000000000000000000000000000000000100000000 -000000000440000000000000000082010000810000002000000000020020400c5400000000100002000006400000000000004000000000000000000100000000 -000000000440000000000000000082010000810000002000000000020020400c540000000010000200100e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a00000008000020400c0010200000000000040000010000000000000000006000480400801000002000600100000008000000080000 +000002908c00020002000a00000008000020400c0010200000000000040000014000000000008000006000480504801000002000600100000008000000080008 1894 ClC1SN=C(C)C=1C(OCCN(C)C)=O -00000080000000200000020000001800000000000201000020000000000100004000000000000010000800000000000000400000000000000000000000008000 -00000080000000200020020000001800018000000201000020000008000100004000800000000010000800000000000000402800000000040810000000008000 -00000080000000200020020000001808018000000201000020000008020100004000800000000018200900000000000000402800000000050c10000000008000 -04000080000000200020020000001808018000000201000020000008020100024001800000000018200900100000000000402800000000050c10000000008000 +00000000000000200000020000001800000000080301000020000000000000000000000000000010000004000000000000400000000000000000000000008000 +01100000000000200200020000001810000000080301000020000040800000100000000000000010000004000000000000400000002000080000000000008000 +0110000000000020020002000000181000000008032100003000004080000090000004000000001040000400000000000050000000200008000000000000a000 +0110800000000020020002000000181000000008032100003000004080000090000024200000001040000400000000000050000000200088000000000000a000 1895 Cl.O[C@@H]([C@@H](N(CC=CC1=CC=CC=C1)C)C)C1=CC=CC=C1 -00080001000000400000020000000000000002000004000000000400000100000000000000000000004000000002000000000120400004000008000000000000 -0008000100000040404002400020000000000202000c000001080400000100000080000008000080004020000002000000000120410004000008100000000000 -000800010050004040c002400028440000000202800c004001080400010100000080000108000080004020000006000000000120410004080008100000004000 -001800010050004040c006400028440000000202800c204001080400010104000080000188000080004020008006000000000120410004180008100000004000 +00080001000000400000020000000000000002000004000000000400000000000800000000000000004000000002000000000020400004000008040000000000 +10080001010000400040024000200000000002000004040001000400000000000800000008000000004020000002000000000020400044000008140800000000 +100800010150004000c002400020000000000200000404000100040000800000080000000a000000084020000102000000000020400044000208140801024010 +100800010150004000c0024000200000000002000004c4000300040000800000080010000a000000084020000102000020000020400044000308140801824010 1896 ClC1=C(OC(CN(C)C)C)C(Cl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g].S(=O)(=O)(NC1N=CC=CN=1)C1=CC=C(N)C=C1 -00000000000104000000000000008000000200000000200000000000000000024000000400810000004000000202000000000000000000000088000000000000 -00000000000104000002800000028000000200002000200200000000000000024001000422814000024800000202004000000000000000008088000001000000 -0000000000090410000280000002c000000200002000200200000000002000024001000422814010026880000202004000000000000000008088000001080800 -0000000000090410000280000002c000000200002000200200200000002000024001000422814810026880000202004000000000000000008088060001080840 +00000000000004000000000000008000000200000000200000000000000000024000080400810000004000000202000000000000000000000088000000000000 +00000000002004000002000000028000000200002000200200000000000000024001880422814000024000000202004000000000000000000088000003000000 +0000000000200410000200000002c000000200012000200202000000002000024001880422814000026000000202004000080000200000000088000003000800 +0000000000200410000201000002c000200200012000200202000000002000024001880462814040026000000202004100080000200000000088000003000800 1898 O1C(CN(C)C)COC1C -00000020000000000000024000000800000000000400000000000000000101000000000000000000000000000000000000000000000000000020000000010000 -00000020000000000000024100000a00004000000400000000000000000101000000000400000000000000000000000000000080400000000020000002010000 -00000060010000000000024100010a00004000000410000000000000000101000000000400000000000000000000000000000080400000000020000002010000 -00000060010000000000024100010a00004000000410000000000000000101000000000400000000000000000000000000000080400000000020000002010000 +00002020000000000000024000000800000000000400000000000000000100000000000000000000000000000008000000000000000000000020000000000000 +00002028000000000000024100000800004000000400000000000000000100000000000400000000000000005008000000000000000000000020000000000000 +40002028000000000000024100200800004000001400000000000000000100000000000400000000000000005008000200000000000000000020000000000000 +40002028000000000000024100200800004000001400000000000000000100000000000400000000000000005008000200000000000000000020000000000000 1899 O(C(N1CC1)C=C)C(=O)C -00000000000040000000000000000000000022000000000000000000000000000400000000000010000040000008000000000000000010000000000000000400 -00000000040040000000000000000004800022000000000000000000000000000400000000000010400040000008000000000000010010000000000008000400 -00002000040040000000000000000004800022000000000000000000000000000400000000020010400040080008000000000000010010000000000008000400 -00002000040040000000000000000004800022000000000000000000000000000400000000020010400040080008000000000000010010000000000008000400 +00000000020040000000000000000000008022000000100000000000000000000000000000000010000000000008000000000000000010000000000000000000 +00000000020040000000000000000000008022000000180400000000000000000000000000000010400000000008000000000000000010000000000100000000 +00000000020040000000000000000000008022000000180400002000000040000000000000000010400000000008000001000000000010000000000100000000 +00000000020040000000000000000000008022000000180400002000000040000000000000000010400000000008000001000000000010000000000100000000 1900 N1(C2=C(CCCC2)C2=C1C=CC(=C2)C)CCC1C=CC(C)=NC=1 -00000000000000800000000008000008000200000202000000805080000000000080000000100000000000000000000000008000000001000028000000000040 -000040001400008000080204080000089002004402028000008450800208000000c0000000100100000802000000000010008400000001000028000000000040 -008044001400008000080284080100089002004402028001808450800208008040c010003010010000080a008000400010008400000001000068008008000040 -008044001400008001080284080100089002004502028001808450800208008040c812003010012000080a008000400010008400010001000068068008000040 +00080008000000800000000010000000000200000208000000004080000810000080000000000010000000000000000000001000000001000008000000000040 +01280008140008a00000000415100000000a0040020a0041000040800208108000c0000000000010000000000000000010001000000001000008000000000040 +1128000814000aa00000028417100100400a0040020a0841210060800208108200c0008000000018020000000000000210003000000001000108000000000040 +1128000854000aa0800802c417100100400a0040020a0841210060800208108200c0088000000018020000000000140212003002000001000108000000000040 1901 O(C(CC)C)B(OC(CC)C)OC(CC)C 00000000000000000000000000000002040042000010000000000000000000000000000000000000000000000000000000000000000000000000000000000002 -00000000000000000000000000000002040042001010000000000000000000000000000000000000000002000000000000000000000000000000008000000002 -00000000000000000000000000000002040042001010000000000000000000000000000001010000000002000000000000000000000000100000008000000002 -00000000000000000000000000000002040042001410000000000000000000000000000009010000000002000000000000000000000000100000008000000002 +00000000000000000000000000000002040042001010000000000000000000000000000000000000000000000000000000000000000000000008008000000002 +00000000000000000000000000000002040042001010000000000000000000000000000000000000000000000000000004080000000000100008008000000002 +00000000000000000000100000000002040042001010000800000000000000000000000000000000000000000000000004080000000000100008008000000002 1902 O1C(C(=O)NCCC)CNC2C1=CC=CC=2 -00000000000000000000000080000000000000000010200000008000000000000000010000000110004000000002000000000000800000800028000010000000 -00004000088000000000100080000000400000000010200801008000000000000100010100000110004000000002000000000040800000804028000010000000 -00004000098000000200100081000000400800000010200801008000000010008100018100000110004000000202000000000042800000804038000011000110 -00044040098000000200300091000000400800080010200801008001000010008100018100000110004000000202000000000042800000804038000011000110 +00008000000001000000000000000000200002000010200000000080000000000000010000000010004000000002000000000000000008000020000000000000 +00008000000001000200000000020000200002000011200001000084000000000000010008000010014000000002001100000000000008000020000000000080 +000084000000010002000000004200b02000820000112000010000840000000000000120080000980140000000020011000104000400080000200000000000c0 +000084000000010102000000004200b12000828000112010010000840000000100000120080000980140000010020011000104000400080000200000000000c0 1903 ClC1=C(NC(CC)C)C(=O)C2C(=CC=CC=2)C1=O -00000000000000000000000000020002000202000010100000000200010000000000000000000000005000000002000000000000000000000000000000008000 -0000000000000080000000000002000200820200001010000140020001000000040000000000000000500000000200000100010000002000004000000000c000 -0000000400000080000000000002808200820200001010004140028001000000040000000000000000500000000a00000100110000002004004000004000c000 -0000000400400080000000000002808200820200021010004140028001000000040000000000000000500000100a00000100110000002004004000014000c000 +00000000000000000000000200020002000202000010100000000000010000000000000000000000005000000002000000000000000000000000000000008000 +0000000000000000000800020002000200820200001010000140000001000400040100000000000000500800000200000000000000000000000000000001c000 +0000080400000000000800020006008200820201001010804140200081000400040100000000000000500800000200000000000000000000000000000001c800 +0000080404004000000800020006008200820201001010804140200081000400040100000000004002500880000200000000000800000000000000000001c800 1904 NC(=N)CC1=CC2C(=CC=CC=2)C=C1 -00000000040000000000000000000040200000000000000040004000000000000000000000000000004000000002000000000000001001000008000000000000 -00000400242000000000000000080040200000000000000041004008000000000000000000000000004000002002000000000200011001000008000000000000 -00000400242000000000000000080040200000000000000041004008000800000200000000100000004000002102800000040210011001000008000000000003 -00000400242000000000000000080040200000000000000041004008000800000200000000140000084000006102900000040210011001000008000000000003 +00000000440000000000000000000000200000000000000040004000000000000000000000000000004000000002000000000000001001000008000000000000 +00000000440100000000000100000000200000000000000041004000000004000000000000002010004000000082000000000040001001000008200000000000 +100020004401080005000001000000002000000000000000c1004000000004000000000000802011004000080082000000000040001001000008200000000000 +100020004401080005200001000000002000000000000000c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c020200000445800000000010508000000002200810000080000008400000010000010000000001241000000082000080010000000000000002000000002000 1906 ClC1=CC=C(C2SCCO2)C=C1 -00000000000000000000100000000000002000000000000000000000000000000000000800000000004000000000080000002000004000000008000000018000 -00000000000000000000300000000000002000400000000100100000000004000000000800000000004000400000080000002000404004804008010000018000 -00000040000100102000300000000000002000400000000100100000000004000000000800000000004000400000080000012000404024804008010000818000 -00000040000100102000700000000000002000400000000100100000000004000000000800000000004800400000080000012000404024804008010000818080 +00000000000000000000000000000000003000000000000000000000004000000000000800000000004000000008000000002000000000000008000100008000 +00000000000000000000000000000000003000040120000104000000004000800000000800000000004000400008000040002000400000000008120100008000 +00000000000000001000000100000000003000040120000104000000004000800200000800000000104008400008000040002000400104000008120100008000 +00000000000000081000000102000000003000040120000104000000004000800200000800000000104008400008000040022000400104000008120100008000 1907 FC1=CC=C(C2=CC(C(O)=O)=C(OC(=O)C)C=C2)C=C1 -00000000000000002000000000000040000002010000000000000000000000100000000000000410044000000008000000000000200005000008000000000000 -02000400000000002000000000001140008002010000080000000000000002100000008000000410044010000008000000020000210045800008000000000000 -030004002000000020000000000811400080020100010a0000000000000002100000008008000410044010004028000020020000210845800008008000000000 -038004002000000020200000000811400080020100010a0000000800102402100000008008000410044010004028000020020200210845800008008000000000 +00000000410000000000000000000000000002010000000000000000000000100000000000000410044000000008000000000000200005000008000000000000 +03000000430080200000000000000140000002010000000000020000004002100000008000000410044010000088000000000040200005000008000000000000 +030000006300802000000200000083400000020100000000000200000040021000000080000004100440105000880000000002c0200005000008001000800000 +0300000063008020000002000000a3400000020101000000000200000040021000000080000224100440105000880080000102c0200005000008001000900000 1908 O(C1CC(C)(C)CC(=O)C=1)C(=O)N(C)C -00000000000000000000020000200020800000000000000000000000000004100000000000000010001000000000000010000000000001020000000000004000 -00000000000000020000820010200021a00800000000002000000080000004100000000000000010001000000000000010000000000001020000000000004000 -20000000000000020002820010200021a04800002000002000000080000004100000000100000010001880000000000010000000000001020000000000004000 -20000000000000020002820010200021a04800002000002000000080000004100000000100000010001880000000000014000000000001020400000000004000 +00000000000000000000020000000020800000000000000000000000000004100000000000000010001000000000000010000000000001020100000000004000 +20000000000000000000820000000020800810000000002000000080002024100000000000000010001000000000000010000000040001020100000000004000 +20000000000000000800820000000020800810000000002000080080002024100000000302000010001000000000000810000000040001020100000000004080 +20000000000000000800820000000020800810000000002000080080002024100000000302002010001000000000000810000000140001020100000000004080 1909 C(CCC)B(CCCC)CCCC -00000000400000000000000000000000000000000010000000000000000040000000010000000000000000000000000001000000000000000000000000000000 -00000000400000000000000000200000000000000010000000000000000060000000010000000000000000000000402001000000000000000000000000000000 -00000000400000000000000000200000000000000010000000000000440060000000010000000000000000010000402001000000000000000000000000000000 -00000000400000000000000000200000000000000010000000000000440060000000010000000040000000010000602001000000000000000000000000000000 +00000000000000000000000000000000000000000010000000000000000040000000010000000000000000000000020001000000000000000000000000000000 +00000000000000001000000000000000000000000010000000000010000060000000010000000000000000000100020001000000000000000000000000000000 +00000000000080001000000000000000000000008010000080000010000060000000010000000000000000000100020001000000000000000000000000000000 +00000000000080001000000000000004000000008010000080000010000060000000010000000000000000000100020001000000000000000000000000000010 1910 O(CCC1=NC=C(CC)C=C1)C(=O)C=C -00000000000040000000000000001008000220000010000000004080000000006000000000000010000000000000000000000000000000000018000000000000 -00000000040440000000000000001008000220000010000800004280020000006000000000000012000000000000200020080000000004000298000000000000 -00000000040440000000000a00001008020220000010000800004380024000006000000000020013000000000000200020080000000104000298000000000000 -00000000040440000000000a00001008020220000830000900004380024000006000010000020013000000000000201020080000000104000298000000000008 +00000000000040000000000000001000000220000010000000004080000800002000000000000010000004000000000000000000000000000018000000000000 +0000000004044000002000000000100000032000001000080000428002080000200000000000001000000400000000001000004000800c000018000000000000 +0000000004044000002000000008120000032000001000080000428002080000200000000002011004000400000000001000004000800c00001c000280000000 +0000000004044000002000000008520420032000009000080000428002080010200000000042011004000400000000001000004000800c00001c000280000000 1911 O(C(=O)CCC)C=C -00000000000040000000000000008000000001000010000000000000000000004000010000000010000008000000000000000000000000000000000000000000 -00000000000840000000000000008000008001000010000000000000000000004000010000000010000008000000000000000000002000000000000000000040 -00000000040840000000000000008000008001000010000000000000000000004000010000000010004008000000000000000000002000000000000000100040 -00000000040840000000000000008000008001000010000000000000000000004000010000000010004008000000000000000000002000000000000000100040 +00000000000040000000000000008000000400000010000000000008000000000000010000000010000008000000000000000000000000000000000000000000 +00000000000040000000000000008000000400000010000000000008000000000000010000000010000028080000000000000000200000000000000000000100 +00000040000040000000000000008000008400000010000000000008000000000000010000000010000028080000000008000000200000000000000000000100 +00000040000040000000000000008000008400000010000000000008000000000000010000000010000028080000000008000000200000000000000000000100 1912 O=C=NC1=CC(N=C=O)=CC=C1 00000000000000000800000000000000000000000000000000000001000000000000000000000000004080000002000000000000000001000008000000000000 @@ -11472,529 +11472,529 @@ O=C=NC1=CC(N=C=O)=CC=C1 0000000000080000080000000000000100000808004a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a00000000010000000800008000060000004010000121010800000000200000000000000000000000000000000000000 +00000000040000000000000000220000a00000000010000000c00008000062110004010000121010800000500200000000000000000000000000000000000000 1915 O[C@@]12[C@H]3[C@@H]([C@@]4(C(CC3)=C[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]3O)CC4)C)CC[C@]1(C)[C@@H](C1C=CC(=O)OC=1)CC2 -00000000000800000000000000000002820000000c02000000080004000008000004008000008000a4100000000202000000000000c50000042c000000000400 -400000000008220001000800a0000002920080000c020000000aa00400200c002074009008009010b4908000000202000000000104c54001842c000020000c04 -400080400009221001440800e2000002960480020e020000000aa80600200c00247440900800d410b4948000804a02080400000106d54001842c000020000c14 -400080c0000b223001448800ea000102960480030e020880000ab85600200c20257460911800d410b4948002804a02088404000186d54001842c000020121c34 +00000010000000000000000040000002820000000c00000000080004004018000000000000008000201000204000000000000000208500000428000000000400 +8100001000000005c0102c0040000002820000500d000040000a204400401880000800008000820020100020400101002002000024a500010428008100000400 +8100001000000007c0102c0a40200086a30000500d000040100a604400401880100800089840820020508020500103006102100024a54001842b048100040500 +8120001400000007c0102c0a40200086e30040520d201840100a604400c41880526802089a40830020508020504183046106100024a54081842b848140040500 1916 N(C(CC(C1=CC=CC=C1)(C1=CC=CC=C1)C#N)C)(C)C -01000000000020000000020000000000000002000000000000000000000000000000000000000000004001002002000010000000010000000008000100000000 -0100000000002000000002400000800000000200000000000100000c000000000000100000000000004001002082000010400000050000000008000100000000 -0100000000002000008002400000800000000204000000000100001c0000000800001000000000000040030020820000104000000d0000000008000100000000 -0100000000002000008002400000800000000304000000000100001c0000000800001000000000000040030020820000104000004d0000000008000100000000 +01000000000200000000020000000000000002000000000000000000000000000000000000000000004001002002000010000000010000000008000100000000 +010020000002100000000240000a0000000002000000000001000004000000000000100000000000004001002002000010000000050000000008000100000000 +010020000002100000800240000a0000000002040008000101000004000001000008100000040000004001002002000010000000050000000008000100000000 +010020000002100000800240000a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c8000000000000000000000000000000010000000000000000000000000010000000010080000000000000000080000000000000100000000000000 -000080000c80000000020000000000000000000000100000000000000000000000000100000000100c004000000000000008000800000020010000a000000000 -000080000c80000000020000000000000000000000100000000000000000000000000100000100100c004000000000000008100800000420010000a000000000 -000080000c80000000020000000000000000000000100000000000000000000000000100000100100c004000000000000008100800000420010000a000000000 +00008000048000000000000000000000000000000010000000000000001000000200010000000010000000000000000000080000000000000100000000000000 +00008800048000000000020000000000000000000010000840000000001800000200010000000010000000000000000004080000000000000100000800000000 +00008800048000004000020100000000000000000010000840000000001800000200010000000010000000000000000004080000000000000100000800000000 +00008800048000004000020100000000000000000010000840000000001800000200010000000010000000000000000004080000000000000100000800000000 1919 ClNS(=O)(=O)C1=CC=C(C)C=C1 -00000000000100800000000000008000000000000200000000000000000000000000000000800000004000000000000000000080000000000208000000000000 -00000000000100800000010000008000008010000200000000000000000000000041000004800000024800000000000000000080000000000208000000000000 -00000000400100800000010000008000008010040200000040000000000000000041040004800000024800000000000000000080000200000208000000000000 -00000000400100800000010000008000008010040200000040000040000000000041040004800000024800000000000000000080000200000208000000000000 +00000000000000800000000000008000000000000200000000000000000000000000080000800000004000000000000000000080000000000208000000000000 +00000000000000800000010000008000000000000200000000000000000000000041080004800000024000000000008000000080000000000208000002000000 +000000000000008000000100000480000000000002004000000800000000000000410c0004800000024000000000008000000080000200000208000002000000 +000000000000008000000100000480000000000002004000000800000000000000410c0004800000024000000000008000000080100200000208000002000000 1920 [Ca+2].S([O-])(=O)(=O)C(CC(OCC(CCCC)CC)=O)C(OCC(CCCC)CC)=O.S([O-])(=O)(=O)C(CC(OCC(CCCC)CC)=O)C(OCC(CCCC)CC)=O -80200000000000000000000000008002000000000010004400004000000040004000010000000630000000010000000000000000000000000000000000000000 -80200008000000000000000000008002000000000011004c00004000000060006000010000000670000000010000001000000000000000020080000004000802 -80280808000000000020000000008002000000000011004c000040000000600060000100000087f0000000010000001000002000000008020080000004100802 -80284808000000080020000001008002400000000011004c0000400000006000e0000104000287f2200000010000001000002000000008020080000005100802 +80200000008000000000000000008002000000000010004400000008000040000000010000000430000004000000000000000000000000000000000000000010 +80200000008000000000000000008082000020000010004400040028000260000000010000002470800004000000001000000000000000000002008004000010 +80200000008000000024000000008082000020000010004400040028000260000004010000082470800004000600001000000080000000000006208404000014 +8020040000800000002400000000808200082000005000440004002800066000000401000008a471800004000600001000000080100000020016208404004014 1921 C12C3=C4C=CC=C3C=CC1=CC=CC=2C=C4 -00000000000000000000000000000040000000000000000020000000000000000000000000000000004000000002000000000000000200000008000000000000 -00000000002000000000000000010040000000000000200020001000000000000000800004000000004000000002000000000000010200000008000004000000 -00000000002000000102000000010040000000000000200021001000000001000000840004000000004000000002480000000000010200000008010004000000 -00000000002000000102000000010040000000400000200061001000000001000000840004000000004000000002480000000000010200040008010204000000 +00000000400000000000000000000000000000000000000020000000000000000000000000000000004000000002000000000000000200000008000000000000 +00000000400080000000000000000000000001000000200020000000000000000000800004000000004000000082000000000000000200000008200004000000 +00000100400080000000000000000000008001008000200020000000000001008000800004000000006000000092000000000000000200000008210004000000 +00000100400280000000000000000000008001208000200020004000000201008000800004000000006000000092000000000000000200000008210004000000 1922 O1CC(C(C)C)(COC)COC1C(C)C -00010000000400000000000000000000000002000000000000000000000000000000000001000000000000000000000080008000000000000000000000010409 -0001000000040000000000000000000000101204000000000000000008000000000000020100000000000000000000008000800000100000000000000001440d -000100000004000000000000000008000210120600000000000000000a000000000000020100080000000000000000008000800000100000000000000001440d -000100000084000000000000000008000210120600000000000000180a000000000000020100080000000000000000008000800000100000000000000001440d +00010000000600000000000000000000000002000000000000000000000000000000000000000000000000000008000080008000000000000000000000000408 +00010100000600000000008000000000000002000000000020000000200004000000000000000000000020000008000080008008000000000000000040000408 +000101000006000000008080000000000000020000000800a0000001200004000000100000000000000020000008000080008008000000000000000040000408 +200101000006000000008080000000000002020000000800a0000001200004000000100000000000000220000008000080008008000000000000000040000408 1923 O1CC(C(C)C)(COC)COC1C -00010000000400000000004000000000000002000400000000000000000000000000000001000000000000000000000080000000000000000000000000010408 -00010000000400000000004000000000001012040400000000000000080000000000000201200000000000000000000080000000100000000000000000010408 -00010000000400000000004000000020021012060400000000000000080000000000000201200000000000000080000080000000100000000000000000010408 -00010000000400000000004000000020021012060400000000000000080000000000000201204000000000000080000080000000100000000000000000010408 +00010000000600000000004000000000000002000400000000000000000000000000000000000000000000000008000080000000000000000000000000000408 +0001000000060000000000c000000000000002000404000020000000200004000000000000000000001000000008000080000000000000000000000040000408 +0801000000060000000080c000000000000002000404080020100000200004000000000040000000001000000008000080000000000000000000000040000408 +0801000000060000000080c000000000000002000404080020100100200004000000000040000000001000000008000080000000000000000000000040000408 1924 [Cl-].O(CC[NH+](CC)CC)C(=O)C1=C(OCCCC)C(OC)=CC=C1 -01008080000400002000000002105010000000000010000000000000000042004100010000000010004000000002000000000000000000000008000000000000 -41008880000c0000200000000210501004000c000010000000000008000062004900010004000010004000010002000000004080000000060018000000000008 -41008c80010c0000200000400212501004000c000010000000400008000062004900010084000011004000010042000008006880200000060018000300000008 -4100ac88010c0000200000420212501004000c000010001000400008000062004900010084400011004000010842000118006880300000060018000300000008 +00008000010400000000000000105000000000000010000000000001000040000100010000000010004004000402000000001000008000000008000000000000 +0100880001060000000000000110502004000000005010000000000100006000010001000c000011004006400402000200001000008020000008000000000002 +01008c0001060080000000000110502045000000005010000000010100006000010401000c002011004006400402c00218001800008020000008400000200002 +01008c1001060080000000100110502245040000005010000000010100206000010401000c002011004006402402c00218001800008030000008400000200002 1925 [Cl-].[Cl-].S(SCC([NH3+])C(OCC)=O)CC([NH3+])C(OCC)=O -00000000000002000000000000100000000000000010000000000000000000004000020000000214000000001000000000000000000000000000000020000000 -00800000000002000000000000100000000000040010000000001000000000804000020000000214000000001000000000000000040000000000000020000080 -008000000200020000000000001001010000000c0010000000001000000000804000020000001214000000001000000000000000040000000000000020000080 -008000000200020000000000001001010000000c0010000000001000000000804000020000001214000000001800000000000000040000020000004020000080 +00000000008002000080000000100000000000000010000000000000000200000000000000000014000004000000000000000000000000000000000020000000 +00000000008002000080000000100000000000001010000000000002000200000000000000000014040804000000000000000000000000000000000020100800 +0000000000800a000080000000100000000000001010000000000002002200000000000000000014040804000040000000000000400040000000000020100800 +0000000000800a000080000000100000000000001010020000000002002200200000000000001014040804000041000000000000400040000000000020100800 1926 ClCCN(P(OCCC(O)=O)(=O)N)CCCl -04002000000000000000000000001200000001000000000000000000000140000020000008000010000000000000000000000000000004000000200000000800 -04002000000000000000000000001200000001a00000000000200000000540000020000008000010000000000000100000000000000004000000224000000800 -04002000000100000000040000001210000001a00000000000200000000540000024000008000010000000000000100000000000000004000000224001000800 -04002000000500000000040020001210000001a00000000000200000000540002024000008000010000000000000100000000000000004000000224001000800 +04002000000000000000000000001200000000080000000000000008000040000020000008000010000000000000000000000000000004000000200000000800 +04002000000000000000000000001200000000080000000080000018000040000020010008000014000000000000000400000000000804000200220000000800 +04002000000000002000000000011200000000090000000080004018000040000020010008000034000000000000000400080000000804000200220000000800 +04002000000000002000000010011300000000090000000080004018000040000020010008000034000000000000000400080000400844000200220000000800 1927 OC1=CC2=CC3C(N=C2C=C1)=CC=CC=3 -00400000000000200000000000000040000000000000000000000000001000000000000000000000004000000102000000000000000001000408000000000000 -80400000002000200000000080000040000000000000000001000000021000000020000000400100004000000102000010000000041001200408000000800000 -c0400000002000200004080080008040000804080000000001000000021000080020000000400100004200001102000010008000041001200408000000a20000 -c04000000020002000840800800080400008050800000000010000000210000a00200080004001000042000011120001100080000c1001200408000000a20000 +00000000400000000000000000000000000000000000000000000000001000000000000000000000004000000302000000000000000001000408000020000000 +00000000400000000008200000000000100000000000000001000000001000000100010400000001004000000302000010000000002001400408200020000000 +40000400400000000008200000010000100000000000000001000000001000000500010400d4000500400000030200001000000001204140040820002080c000 +40000400400000000008200000010000100200000000020021000000001000040510010400d4000500400000230200001800000001204140040820002080c000 1928 [Si](OC)(OC)(OC)COC 01000000000400000000000000800000000000400000000000000000000000000000000000000000000000000000000080000000000000000000000000000000 -01000000000400000000000000800000000000400000000000000000000800000200000000000000000000000000000080000000000000000800000000000020 -01000000000400000000000000800000000000400000000000000100000800000200000000000000000000000000000080000000000000000800000000000020 -01000000000400000000000000800000000000400000000000000100000800000200000000000000000000000000000080000000000000000800000000000020 +01000008000400000000000000800000000000400000000000000000000800000000000000000000040000000000000080000000000000000800000000000000 +01000008000400000000000000800000000000400000000000000000000800000000000000000000040000000000020080000000000000000800000000000000 +01000008000400000000000000800000000000400000000000000000000800000000000000000000040000000000020080000000000000000800000000000000 1929 [Cl-].[Cl-].S(C(SCC[NH3+])(C(OCC)=O)C(OCC)=O)CC[NH3+] -00000000000002000000000000100000000002000010000000000000000000004420000000000010000010000000000000000000100002000000000000000000 -0000000000000200020000000010c400000002000010000000000000000000804420000000000010000010000000000000000000100002000000020000100000 -0000800000000200020000000010c400000002000010000000000000000000804422000000004010000010040400000000000000100002000000020000100000 -0000800000000200020000000010c400000002000010100004000000000800804422000000004010000010040400000000000000100002000000020000100000 +00000000000002000000000000100000000002000010000000000080000000000420000000000010000014000000000000000000100000000000000000000000 +00000000000002000000000000100400000002000010000000000080000000200420000200000010000814000000000000000000100001000000020000000020 +0000000000000200000000000010040000000200001000000000008000000220042000020100001000081e000000000000000000100001000000120000000020 +0000000000000210000000000010040000000200001000000000008080000220042000020100001000081e000000000000000000100001000000120000000020 1930 BrC1=CC2C(CCNC)=CSC=2C=C1 -00000000000008000010000008080008000020000000200000000000000000000000000000000000000000080000000000140000000001200008000000000000 -00000000000008000011800008080008000028000200208400000000000000000000024010000000100000080000008000140000000001200008400000000000 -00000080000008000011800008084008000228000200208400001000000000000000024010010000100000080002008000140020004001200008400028040000 -00000080000008000011802008095008400228000200208400001000000000000000024010010000100000080002008000340020004001200008400028040000 +00080000000008000010000000080000000020000000200000000000000800000080000000000001000000000000000000040000000001200008000000000000 +000804000000080000100000000800000000200000002080020000000008100000800a4000000001000000000000000000060000000001200048c00000000000 +0088044000000800201000000008000010802000000020800200100c0008100000800a4000004001000000000000000000060000000001200048c00800000000 +0088044000000800201000000008000010802000000020800200100c0108100040800a4000006001000000000800000000060000000001200048c00800000200 1931 O(CCC)C(=O)C1C(C2OC([N+]([O-])=O)=CC=2)=NOC=1C -00000080000000000000000080001800000000800211000000020048000000006000010000000012004000000000000000000000000000100008000000000000 -20000080000000000800080080001801010000800211000000020048000000006000010002002012004000288000000000000000040000100028000000000000 -20000088000000000801080080001a03030010800211000000020058040000006100010002002012004010288000000000004000040000100028000000400000 -20000088000000000801080080001a03030010800211000000420058040200806900010002002052004010288000000000004202040000100028000000400000 +00000000000008000000000000001800000400800211000000020008000000002000010000000012004004000000000000000000000000000028000000000000 +01000000100018000000000008001810000400880211120000021008000000002000010000000012004004000000000000000000040180004028004000000000 +0100020010001800000000200820181000040088221112000002100800400000204001000000011200c004000000000000000000040180044428004000000000 +0100020010001800000002200820181000040088221112000002100800400002204001000000811204c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c001008000000800000000010010000000000000000000 +0000080800000000008000000000040000080200402000000000008004400000000042000000001200c001008000000800000000010010000000000000000000 1933 O=C1C=C2C(=C(N)C3C(N2)=CC=CC=3)C=C1 -0000000000000400000000000800000000000000000000000000800001000000000000000000000000700000000200000000008000000100000a000000000000 -0401000000000400008000000800000040800000000000000100800001000000000000000000000000f00000040200200802008000000104000a000000001000 -050100040000040000a004000800000040800000000000000100800001000000000000000001000000f00000040200200902008100080124103a200000009000 -050100040000040000a004000800000040800000000000004100800001002000800000000001000000f00000040200200902028100080124303a200100009000 +0008000000000400000000000000000000000200000000000000000001000000000000000000000000700000000200000000008000000100000a000000000000 +0008040000020400020000000000000000800200000000200100000001000000000400000000000000740800040200000002008000000100000a020000000000 +0008040400020400820000000000008000800200000000200100200049000000000400800800000000740800040200040002128000000100000a020020000000 +00080c0400020400820000000000008000800200800000200100200049000000080400800800004000740810040200040002128000000900000a020020000000 1934 O(C1=NC(N(C)C)=NC(C)=C1C)C(=O)N(C)C -00000008000000080000020010200000000000000200000000000000001000100000000000000010000000000100000010001000000000000000000000000000 -000000080400001e0000020010200000000000000200000000000000001104100000000000000011000001000100000010001000002000000000000200000000 -000000080500001e0000020010202000010000000200000000080000001104500000000000000011000001000100000010003000002000000200008200000000 -000000080500001e0000020010202000010000040200000000880000001104500000000000000011000001008100000010003000002000002200008200000000 +00000000000000000000020010000000000000000200000000000000001000100000000000000010000000000140000010401000000000000100000000000000 +20000000000000000000020014000800020000000240000008001000203000100000000000000010000000000140020010401000000000000100000000000000 +20000000000000000000420014000800020000420240000008001000203000100000000002000010000000000140020010441000020000000100000000008000 +200000000000000000004200140008020200004202400000080010002030001000008000020000100000400001c0020010441000020000000100000000008040 1935 O=C(N(C1CCN(C)C1)C1=CC=CC=C1)CC1=CC=CC=C1 -00000000000000000000000002000000200010000000000010084000000000000400400004000010005000000002020000000000000000000008000000000000 -0020008000000000000000400200000820011000800000001108400202000000040040000400001000500000800a020000000000000000000918080000000000 -00200080000000000080204022010008200110008000000011084002020000000400c0000400001000500002801a020003000000000010000918080000000000 -00200080000000040080204022010008200110008000000011084002020090000400c0000400001000500012801a020003000000000010000918080000002100 +00000000000000000000020002000000200010000000100010004000000010000000400004000010004200000002000000000000000000000008000000000000 +0000000000008000080002400208004020001000000010001100400400041000000040200420001000420008000a000000000080000000000108000000200000 +000002000000800828a00240020c004020001000000010001108400500041000000050281420001000420008000a000101000080000000000108000000200000 +000002000000800828a00240020c404020001000000090001108400500045000000050281420001000420008000a000101000080000000002908000000600000 1936 ClC1=C(S(=O)(=O)N)C=C(C(OCCNC(CC2=CC(C(F)(F)F)=CC=C2)C)=O)C=C1 -0000008000010000000000000102900000000a000000200000004000000000204000200000000010006000202002000c00000000000001000008000000008000 -0040008000010000000000000112900000000a000000a0020000400800000020c200300005000010206400602202000c08000000000001140108000000008000 -0040008100810000000000000112900000000a000200a00200004008800000a1c280300005000010206404e42202040c0800004000000314010c400020008000 -00c0008180811000000000000112900000000a400200a00200004008800000a1c280710005402010206404e52212040c0800004000000314210c400022008000 +00008000000100080000000000029000000002000000200000004000000000200000200000000010006004202002000c00000000000001000008000000008000 +01008000000100080000000000129000000012000800200008004000000000204200300004000010206406202202000c00000004000201000108002020009000 +01008000000100080000000000129000008012000808200008004000808001a14200300004800010606406202202200c00000004002203800108a02020009000 +01008000000100080000101000129800008012000808200008004008808201a14200300004804010606406202202301c0000000c002203800118a02021009040 1937 O=C1N(CN2CCCCC2)C(=O)N(CN2CCCCC2)C(=O)C1(CC)C1=CC=CC=C1 -00000000000000000000000000000000000100080010000000000000100000000480000000200000005001000002000000000000000000000128000000000000 -00000000000000000200004080000410100100080012000001000040100080800480008100200000005001000002000000000000000800000128000800000000 -00000080000000000280004080000c10100100081012000101000040100080820480008100200100005001000002000000000000020800004328400800020000 -00080080200004000280004080000c10100100081012000101000040110080820480408100200100005041000002000000000000021800004328400800020000 +00000008000000000000000000000000000100080010100000000000000000000080000000200000005001100002000000000000000000000108000000000000 +00008808030000000000004010000010000100080010100201000000000080800080400000200000005001100012000004000000000000000108000000000000 +00008808030010080080004010000010000100080010140301000000040080800080401000600000005001104012000c04200000000000000108000000020000 +00008808030010080080004010000010000100080010140301000000040080800090401000600000005001104012000c04200000004000080108000200020000 1938 N1(C(C2=CC=C(C)C=C2)N(C)CC1)C -00000000000000800000000002000000000400000200000000000000000000000400000000000000004000000000004000000000004000000008000000000000 -00000000020000800000010002000000000400000e00000020000000000004000440000004000000004000000000004000000000004000800008000000000000 -00000000020000800000010006000000000400000e00000020000000000004800440040004040000004000000000004000001000004800800008000000000000 -00000000020000800000014006000000000400000e00000020000000000004800440040004040000004000002000004000001000004800800408000000000000 +00000000000000800000040002000000000400000200100000000000004000000000000000000000004000000000000000000000000000000008000000000000 +00000000000000c00000050002000008000400000300100000000000004000800140000004000000004000000000000000000000000000000048000000000000 +00000000000000c00000050006000008000400000300100000000000004000800340040004800000024000000000000000000000000008004048000000000000 +00000000000000c00000050006000008000400000300100000040000004000800340040004800000024000000000400000000000000008004048000400000000 1939 OC(C(NCCC1=CC=C(O)C=C1)C)C1=CC=C(O)C=C1 -0000000000000000000000000000000800000a000000200000004400000000000000000000000000004000000100002000000100000004000408000000000000 -0200000004002000000000000000000800000a020000204000004400800000000020040004000000014000000100022210000100020004000408000000000000 -4a00000004002000000000000024000800400a020000204000004408800000000020040004400000014000000100062210010100420004002408000000000000 -4a08000004002000000000000024000800408a02000020400000440880000800002044000440000001c000000100062210050154420004002408000000000000 +00008000000000000000000000000000000002000000200000004400000800000800000000000000004000000100002000000000000004000408000000000000 +00008000040000000000008000000000040006000000200000004400810802000800100000000000004801000100022010000000000004000408000000000000 +00028080140000880000008000000000040006000000200000004400850802040800100000000000004801000102022010008000000004000408000004004000 +00028080140000880000008000c00000040006800008201000004400850802040800100000010000004801004102022010008000000004000409080004004000 1940 O1C2C3N(CC2)CC=C3COC(=O)C(O)(CO)C(=C)CC(=CC)C1=O -000080008010000000000000000060000148000000100000000000000000200006000080000040400090000000000a0000000000000900000020000000000100 -1000800080108000010200200000600001480000001200000000004008006000060000a000004040049000000008ce0400000040000900000020000200000140 -1000900080108000812200200001600801480004001210000008004008006022060000a000004240049000010008de0400002040000902000020000200000140 -1000920080109000812240200101600801c80004001250000008004208007022060040a000084240049000010008de0400002050000b02020020080200000140 +0000a040001000000000000000000000014800800010100000000000000010000000000000000040409040000008020000000000000900000820000000080000 +0000a055001010000000050000000000014800800011500000000204601a10008000000000000044409040000008020000000000000980000820000000082000 +0020e055031010000000850000000040014800800811500000000204601a100080800000200000444090480000080301000000000009c0104828000000082000 +1020e055031010000000850002000140094800800811500000000204603a1000808000002808024440904d000008030100000000048bc4104828000080082000 1941 O([C@@H]1C[C@@]23N(CCC4=C2CC(=O)OC4)CCC3=CC1)C -00008000800c00001000000040000000124000000002000000000000000000000500008000000000001000000000020000000000040000020000000000000000 -00018000800c00041000000048000000124010a00002800000000000000000080500108000000000401000002000020000040000241000022202000000000000 -00018000800c00241000000048000000124810a000028001800004000000000a4500118000000008401400102000020000040000241000033202000000000008 -00018000a00c01241000000048000000124810a000028001800004000080000a4d80118000004008401400102480020000040040241000033202000000000008 +0000a000001c00000000000040000000124000000000100000000000000010000100000000000000001000000008000000000000042000020000000000000000 +0001a000001c0800000008084200000012400010000050000000000000001000210008000100000000130000000c200000000000242001020000000000000004 +0001a020001c1800000008084280000012400010000050000000004000001000254088000108001010130002000c200300800000242001020200000000000004 +0001a020001c1800000008094280000012400010000050000000004020001000254088000108401010130002010c200300800008242011020220020000000004 1942 FC1CC2C(C(O)CC3(C2CC[C@]3(OC(=O)CCCC)C(=O)CO)C)C2(C)C1=CC(=O)C=C2 -42000000000000000000000000008001800001000010002000000004000060000000010000080010043080010000020000000804200001120428000200000400 -420800000000200000040400010080018000210000100820000000041008600000000102482800180c3080010410020000004804200001160428002200000408 -460800000040200200040404090080018000218010304820000000041008600000000302482808180c3080010410028000004804600241160438002220000608 -460804002040200200040c040b088001800021801230c820000000041008600040400302482808180c3080018410028008804944600241160438082220000608 +4200000000000000000040000000800180000000001000000000000c000070001000010000080010203080014000400000000804200001020428000000000000 +4208000000000000000044000042800580004000001808000004000c000070001100410208080010203080034400400080000804200001068428800000010000 +420800010401000000004400024280058000400000184802000c000c000070001500410228080010203082034480440080004804200001068428800000014211 +420800210401000000004400024280058000508000184802800c000c0100700015084102a81804102030c2134480440280004804200001068428804000014231 1943 O1C(C2=CC3OC(OC=3C=C2)=O)CN(C(C)C)C1=O -00000000000000000000000800000000000002000000000000000020008000002000400000000000001041000000000000000000004001002028000000000000 -00000420000000000002000808000010000002004000008080400020008004002200400000000000001045000000000008000000004001082028000000000000 -000004a0000000100002000808020010000002004000048882480020008004082204400000000000001045000000000008000000006011082028000100080000 -000004a00000001000022008080200100000020040000488824800200080040c220448000000000000104500080000000800000000e011082038000100080000 +00000000000000000000000000000000000002000000000000000020004000002000400000000000001041000000000000000000004001000828000000000000 +0010040000000000020000000800000000000200c9004000c0000020004000002020400000000000001041000000000000000000004005000828000000000001 +0010040000000000020000002800100000008200c902400cc0000024004400002020400400010000001041080000100080000000004005000828000000000001 +0010040000000002020000002800100000008200c902400ce0000024004400002020400400190002001041080000140080000000404005000828000000000001 1944 S1C2N(C(=O)C2NC(=O)C(OC2=CC=CC=C2)C)C(C(S)=O)C1(C)C -10000000000000000000000010000000800002100000000101000000000000000000000000000010007000000002200000000000020000081028000000000401 -100000000000200000000040140000008000021000000003010000002000201000000008800000140070000000022000001000000200000c1028800080400401 -100000000020200000800042150000008000021000200003010000002000201000000008800000140074000000022404001020002200004c1028802088400409 -100000000020200000800042150000008000121002200003010000002000201000000008c00000140074000000022404011020002200204c1028803088440409 +10000000020000000000000050000000800002100000000100000000000010000000000000000010007000000002000000000000800000081028000000000401 +100000010200000000000040540000008000021800000001010000002000101200000000042000100070002088020000001008008000000c1028000000000481 +10000001020000000080004054000000a00002180000000101000000200010128100008004200014007000608802100400100a18a200000c1028000000001481 +30000001120000000080005054000080a00002180000800101000000200010128100008004200014007010608802100400100a18a200000c1028000002001481 1945 [131I]C1=C2OC3C(=C(C4=C(C([O-])=O)C(Cl)=C(Cl)C(Cl)=C4Cl)C2=CC([131I])=C1[O-])C=C([131I])C(=O)C=3[131I].[K+].[K+] -00000000000000000010000008020020000080000001100120100010010000002000000000000010001000080000000004000000000001001000000100008000 -00000000400000080010000008020020000080002001100121100010092000002000100600008010009080090000000004218400000001101000001100048000 -280000004080000800100000080240300000880020011001a5100010292000002200100600008210019080090000802004218400c00401101000001100048001 -2800000040c0080800100000080240350040880028011009e5180014296000106200100600088250019080090000822004218400c20401101000001100048001 +00080000000000000000000000020020000080000001100120100010010000002000000000000010001000080000000004000000000005001000000100008000 +000800004000000000080000000300a0000080002001100121100010010000002400500002004010001080090200000014808400000005001000000100048000 +000800004000001000080100002300b220008000200110012118001001000000260050000200401000908009021020009480a400800085001000004100048002 +000800204800003000080321002300b22000800020011001211880100104010066085000420040100098800b121020009480a400800085001000004110048002 1946 S1C2=C(C=C(C=C2)COC)N(CCCN2CCN(CCOC(=O)N(C)C)CC2)C2C1=CC=CC=2 -00000000000400000000020000201000000000080000000200805000000040004400000000000010005000000002020090000000000001200028000000000002 -000000000404010200041200002110000000000802000a03019050044000400844008000000280100050000040020200d0008000010001200029400002000002 -0008002004040102100c1300002914004000000803080b03019070044000400844008002040a85100050000040061208d1008004010001200029400002000102 -0008006024040102120c1340062914024000008803480b0301907004410040484c048002040a85100050000042861208d1008084010001200029400013000102 +00100008000400020000020010001000000000080008100000004000000040000000000000000010005004000002020090000000000001200108000000000000 +04100008040402020000024011001080800001080008100003084082002040080040000800000010005404000002060090000100004001200108400008028000 +041000880404020200000240550218808000010800081000070840a2082040084040000910400012805404000006260190010100024001601108400008828020 +0410408c0504020200801250550218808008410800081000470840a60820400848400009104010128154041000062601b001210402400160110c48000882a020 1947 ClC1C(C2=NSC(C)=C2C(=O)NC2C3N(C(C(S3)(C)C)C(O)=O)C2=O)=C(F)C=CC=1 -00000000000000010000000050000000808000900201000021400000000000000000000000010010005800000102200000000000200004080008000000008401 -0200000000002001000000005000002080800090020100002140040000008200000000008401021020580000010220001200000420810408002880000040c401 -02000080000820010010000250040020808000901201000031400400000082000000000184812a1120580002054220001200000420810408002880000040c401 -02000080000820010030000250040020808000901201002031404c00000082010000008184812a1120580002055220001200000420810408002884000040c401 +00008000020000010000000050000000800000900301000020400000000000000000000000010010005000000102000000000000a00004080008000000008401 +02008009020000018000000050000020800000980301000020400400000002000000000004034010005200208102000000010804a00024080008001000008401 +4200800d020000018000002050080020a80000b8030102002040040000000200800000000403401000528022850200000001090ca0022c080008001000008401 +4200c00d020000018400002050080820a80000b8030102202040040000000200800000820413401000568022850200000001090ca0022c080008101000008401 1948 [Cl-].O(CC[NH+](CC)CC)C(=O)N(C1=CC(OCCCC)=CC=C1)C1=CC=CC=C1 -01008000000000000000000000305000000000000010000000080000000042004000010000000010006000000002000000000000000001800008000000000000 -01008800000000000000004004305008240008008010000001080000000062144000010004020010006000100002000000000000000001820018420000800008 -01008c0040000004208000402431700824000c008050000001080000140062144000010004420010006000100042000000002000000001822018420008800008 -01008c0040001004a08000402431700824000c0080500000010800001408621440000920044200100060001000420000010020000002018220184a0008910008 +00008000000000000000000000105000000010000010000000000001000040000000010000000010006004000402000000000000000001800108000000000000 +0000880100020080080000400410502004001000001000000300000100007010000001000c000010006004080402000000000440000021800108002000000000 +000488010002008028800040041050a004001000083000080300010100007010100081080c002010006004080402900900000440000021800108002000040000 +000488010002008028808040041050a004001000083000080300010100007812100081080c00201000680408840a900d80000440008021801108002000040002 1949 O1C(NC2C(CC)=CC=CC=2)=NCC1 -00000000000000000000000000000000002200000010000000400000000800000000008000000000004004080002000000000000001000040000000000000000 -00000000000000000000000000000000102200140150000001400200000800000004008000000000104004084002000000000000001000040009000000000000 -00000020000000000000000000000800102200144150200001400200000800000004008000000000104144084002002000000000005000040809000000800000 -00000020000000000000000000020800102200144150200001400200000800000004008000000000104144084002002000000010005000040809000000800000 +0000000000000000000000000000100000220000001000000040000000000000000000000000000100400400000a000000000000001000040000000000000000 +000080000800000000000000000010000022000000d000000141200080000000000000000000000100400400000a000030000000001000040000000000080000 +000080000800000000000000200010000022001200d000000141a00080000000000000000000000500400400000b000070000000101000050000000200080000 +000080000800000000000000200010000022001200d000000141a10080000000000000000000000500400400000f000070000000101004050000000200080000 1950 N1(C2CCCC1CN(C2)CC1=CC=CC=C1)CCN1CCCCC1 -00000000000000000000000000000000000000080000040000025000000000000480400000000000004000000002020000000000000000002008000000000000 -00000000000000000000104000000410200000080000040281025000000080000480400000000000804000000802420000000001040880002128000000000000 -00000002000000000080104000044c10200000080010040281225000000090000480400008000100804000000802420001000001840c80202128004080008000 -00100002000000000080104020044c10200800280010040281225000000290000480400008000500804000000802420001010001840c80202528084080028000 +00000000000000000000000002000000000000080008100000024000080010000080400000000000004000000002000000000000000000000008000000000000 +00000000020000000002004002000010200200080008100291024000080050000080400000000000204400000802000000000000000000000108040000010000 +000001020200104000aa004002200010200200080008100291024000080050000080400000400000204400000802000101004200000000000108040418010000 +000001020200104000aa004012200012200200080008108291024100080050000880600000400020204400000812000101004200000000000108040418010200 1951 O1CCN(C(CN2C3CCCC2CN(C3)CC2=CC=CC=C2)C)CC1 -000002000000000000000000000000000020020800000400000240000000000004a0400000000000004040000002020040000000000000002008000000000000 -400012000000000000000040000000002020020800000400814240010004000004a0400000002000804040800802420040000001040080002108000000000000 -400092020000000000800840000440002020020801100400816240010004000004a040100a002000814040800812420041000001040080202108000000000000 -400092030000000000800860200440002020020801100400816240010006000004a040100a002000814040800812420041010001040081202108000800020040 +0000020000000000000000000200000000a0020800001000000240000800100000a0400000000000004000000002000040000000000000000008000000000000 +0000020002000000000000400200000020a2020800001000914240000800500000a0440000001000004000000802008040000000000000010108040000010000 +000003020200004080a000400200000020a202080000100091c240000800500000a0440100005000004400000802008141000002000000110108040408010100 +000043020200004080a000400200800220a202080000100091c240000800500800a0440100005020024400000812008141000002010000110108040408010300 1952 [Cl-].[NH+](CCC1C2C(=CC=CC=2)CCC2C1=CC=CC=2)(C)C -01000100000000000000000000100000004000000002000000000000000000000000000000000000484000000002000000000000000000000080010000000000 -01000100000000000000000000100000004000000002000001040000000020000008004000080000484000000002040000800000000000800080210000000000 -011001000000000000000000001000000048010000020000810400000000200000280040000800004840000000220c0000800000000004800080210000010000 -011001000000000000000000001000000058010000020000810400000200200000280040000800004840000000220d0000800000000004900080210000014000 +00000140000000000000000000100000004000000000000000000001001010000000000000000000004040000002000000000000000000000080000000000000 +08000140000000000000001000100000024000000000020001000001001010002008800000000000004040000002000000000000000000800080002000000000 +08000140000001000000101000100000064000000000020001200001001010006008820000000000004040000022000000080000000000800080002008000000 +08080140000001010000101000100000064000000000020001200001001010006008820000000000004040000022000100080000000000800080002108000080 1953 O1C23C(=CC[C@@H]4C[C@]1(O)CC[C@]24C)[C@]12OCCN(C)CC1(C(C(OC(=O)C1C(C)=C(CC)NC=1C)C)=CC2)C[C@H]3O -0000a480000000001000000012000000802303000211002010010004040000000404100000000010800002000000020100000000000110020402000000002400 -0002a4802400000210000000320000008063031102110022100150040420000006041000000000128c08420200000a1520a00001088110060402000000002400 -1002a48024002102100000807242008080630b110213042610a154840422012006049000000001128c08420200000a1520a00881288110060403020000002400 -1006a48124002102120000807242048080f30b130213042e18a154840622012006849000000001528e08420600000a3520a00881288110160403020004003c00 +0000a400001000000000000012000000802303000211100010010004040000000004100000000010200006020000000100000000000110020402000000402000 +0000a40204900000000005001200000a806b03010211100110012004040800020a44100800008010b10826020001000100000000000110020402800001402004 +0404a40224900040448805009200000a806b03010239100512012004040800020a44102c00408011b189268200010001a0000000000111020432800005402006 +0604a402249008c0448805209200002a826b03010239100512032004040800020a64102c00488011bd89268220010001a0000000100311030432c0000541a006 1954 ClC1C(N(C)C(=O)CCl)=CC(Cl)=C(Cl)C=1 -04000000000000000000020000000000000000000000000000400000000000000000000000400010001000000000000400000100000001000080000000008000 -04000000000000000000020000000000000000000000000000400020000000000000000000400014001000200040002401000100000001000080002000008008 -04000000000000000000020000000000000000000000000010404020000002000000010000400014001040600040002401000100000001000080002000008008 -04000000000000000000020000100000000000000000000412404020000002000000010000400014001040600040002401000100000001000080002000008008 +04000000000000000000020000000000000000000000000000400000000000000000000000400010000200000000000400000100000001000080000000008000 +04000000000000000800020100800000000200000000000000400000000000000000000000400014000200000040002400000100000001000080002000008000 +04000000000000400800020100800100000200000000400000400000010000000000000000400014100200400044003400000100000001000080002000008000 +04000000000000400800020100800100000200000000400000400000010080000000000000400014100200400044003400000100000001000080202000008000 1955 N(/C1=CC=C(C)C=C1)=C(/N)\C1=CC=NC=C1 -00000000040000800000000001000000000000001200004000000000000000020000000000010000004000000002000008000000000000000008000000000000 -00000000040002800000010001000000000010001200004200000000000200020040000004015000004000000002000408000080000000000008480000000000 -00000000040002900000010001001000000010001200004208000000000200020040140004215000004000000002004418000090000000000008480040000000 -0000000004000290000001000100100000001000120000420900000000020002004014080421d000004000000002004418000090000000000008480040000200 +00000000040000880000000000000000000000001200004000000000000000020000000000010000004000000002000008000000000000000008000000000000 +00000000040802880000010000000000010000001200004200000000000000020040000004014000004000000002000408000000000001000008480000000000 +00000000040802980000010400001000010000001200004200000000000000020040240004034000004000008002004418000010000001000008480000000000 +02000080040802980000010400001000010000011200004200000000000000020040240004034000004000008002004418000810000001000008480000000000 1956 N(=C(/N)\C1=CC=NC=C1)/C1=CC=CC=C1 -00000000040000000000000001000000000000001000004000000000000000020000000000010000004000000002000008000000000000000008000000000000 -00000000040002000000004001000000000010001000004201000000000200020000000100015000004000000002010408000080000000000008400000000000 -00000000040082100080004001000000000010001000004209000000000200020000104100215200004000000002014408000080000000000008400040000000 -0000000004008210008000400100000000001000120000420900000000020002000010410021d200006000000002014408000080000000000008400040000200 +00000000040000080000000000000000000000001000004000000000000000020000000000010000004000000002000008000000000000000008000000000000 +00000000040802080000004000000000010000001000004201000000000000020000000100014000004000000002010408000000000001000008400000000000 +00000000040882180080004400000000010000001000004201000000000000020000204100034200004000008002014408000000000001000008400000000000 +00000080040882180080004400000000010000011000004201000000000000020000204100034200004000008002014408000000000001002008440000000000 1957 Cl.O(C(=O)C1(CCN(CCC(C2=CC=CC=C2)(C2=CC=CC=C2)C#N)CC1)C1=CC=CC=C1)CCOC1=CC=CC=C1 -00000000000020000000000000001010000000080004000002001004000002004400000000000010006001002002200000000000000000000008000100000000 -00202400000120000010104000001010000002880004000003001006004082904400100000000012006001002082600000400001000000040008000100800000 -002024000401200080901044000030140000028c000400030300100600688290440010000000001a1060130020a2600400400001080020044008010100800000 -002024020401200080905044004030140000028c000400030300120600688290440510000000001a1060130420a2608400401001080020244008010100801000 +0000000000020000000000000000101000000008000c100002000004000000000000000000000010006005002402000000000000000000000028000100000000 +0000200110025000000000400000101010000008000c10000300000400408090000010000004001c006405082402000000100000000140040028000100000000 +002020811006500000800040000010101000008c000c14010b0000040040a090040010000004001c007405082502020400140002000550040028000100000080 +002860c11006500000800440008010101000008e000c14010b0000040040a090040010000004001c807405082502031500140002008550040128800100000080 1958 O=C(NCC1N(CC)CCC1)C1=C(OC)C=CC(C(=O)N)=C1 -00000000040400002002000001000000008000000010000080000000000000000580000000000410000000200000020000010000000001000008000000000000 -000000002404080020020040010000400280000000100001810010000000000005c0000000000c10004000200008021010010000800001040008000000000000 -000000002404080020821040010000400294000000100001810050080000000605d0000000000c10004000200008031010010000880001040008000000000000 -000000002404082020821040010000406294000000100001810050080000000605d0000000000c10004000204008031010010000880001040008400000000008 +00008000050400080802000000000010020000000010100000000000000010000180000000000410000000200000000000000000000001000008000000000000 +000080000504001888020000080800500e0000000010100000000040000010c001c0000000000410000002200000001000000000200001100008000010000000 +000080000504001888020000080841500e0000040010100000000444100012c001c0000000000430000002200200001100010200200001100008000010004000 +000080480504801888020000080841500e4000040010100008000444300012c001c0000000000430000002200200001100010200200001100808000010004000 1959 S1(=O)(=O)C(CCN(C)C)C2C(=CC=CC=2)C(O)C2C1=CC=CC=2 -00000100000000000000020000000800800040000000000000000000000100000000060000000000084000000002000000000000000000000400000400000000 -00000102000200002000020004000800808140000200000001000000000300000000060000000000084000000002000000000000000000800420020410000000 -00040102800a00002000020004000800808140010200000001000000400708000010060040000000084000000022008001000000000000840421020430000000 -02040102800a000020000600040008008081400102000000010088004007080000300600400000000840000000220080010000001000008404210204b0000000 +00000100000000000000020000000800800040080000000000000000001000000000060000000000004000000002000000000000000000000400000400000000 +00000102000001002200020000000800800040080200000001000000001200000000060500000000004000000002000000000000000000800420000410000004 +000001028000098022000200000008009000400c0200200001000000601200000000060500080000004000000022100000000000000000860421000430000004 +000001028400098022000200000008009000c00c0200300001000000601200000000060508080000004000000022100000000010000800960421000430000004 1960 O=C(NC(CC1=CC=CC=C1)C)CC(=O)C1=CC(OC)=C(OC)C(OC)=C1 -00000000000400000000000003022012000002000000000000004000800000400100000000000410006000000002000000000000000001000008000000000000 -42040000000400000000004003022032200002000408000001024000800000402100000020000410006000000282001000010000400001000128000000000080 -42040000140440000280004003022032600102000e080000010240008008004021020000200004100060040002820010010100004000010001280000000000a0 -42040400140440000280004003022032600122000e880000018240008008004021820200200004108060044002820410010100804800010001280000000010a0 +00000000000400080000000000022002000002000000000000004008800000000100000000000410006000000002000000001000008001000008000000000000 +0004080000040008000000440002200220000200400000000100400a800000002100000040000410006000000282001000001004108101000108004000800002 +00040a0004844008008800440002200228010200400000000100400ac40000002100000040000410006040000282001001081104128121000108004000800002 +00040a0004844008008880440002200228010200480002000180400ac4000002250080004000041000614400028200102108110412812100010a004000800002 1961 O=C(C1=NC=CN=C1C)C 00000000020000200000000000000000020202000200000000000000000000020000000000000010000000000000000000000000000000000000000000000000 02000000020000203004000000000000020202000200000000000000000000020000000000000010000000000000000000000000000000010000000000000000 -02000000020000203004000000040008020202000200000000000000000000020000000000000010000008000000000000000000000000010000400000000000 -02000000020000203004000000040008020202000200000000000000000000020000000000000010000008000000000000000000000000010000400000000000 +02000000020000203004000000000408020202000200000000000000000000020000000000000010000008000000000000000000000000010000400000000000 +02000000020000203004000000000408020202000200000000000000000000020000000000000010000008000000000000000000000000010000400000000000 1962 ClC1=CC=C(C(O)(C2=CC=C(Cl)C=C2)C(O)=O)C=C1 00000000000000000000000000000000000000000000000000000000000000000000000008000010004000002000000000022001000004000008000000008000 -00000000000000000000000000000000000002000000000100000000000000000000000008000010004000c0200040000002a001400004000008000000008000 -00000000000000002000010000000000000002000000000100000000110000000000000008000010004000c0200040000002a001400004000008000000008040 -000000000000000020000100000000000c0002000000000100000000110000000000000008000010004000c0200040000002a001400004000008800000008040 +00000000080000000000000000000000000002000000000100000000000000000000000008000010004000c02000400000022001400004000008000000008000 +00000000080000001000000100000000000002000000000100000000010000000000004008000010004000c02000400000022001400004000008000000008040 +00000000080000001000000100000000000002000000000100000000010000000000004008000010004000c42020400000022003400004000008000000008040 1963 ClC1=CC=C(C([NH2+]CC[NH2+]CCC)C2=CC=CC=C2)C=C1.OC(=O)C([O-])=O.OC(=O)C([O-])=O -0000000000000000000000000002000000000000003000000018000000000800000001000000001000400000000200000000a100000004000008000080008000 -008000000000000000000040200200000001000000380001011a000000000c00002001020000009000400040000200000000a100420005000008020080008000 -008800200000000021800060200a00000001000010380041011a000000000c00002001030000009000400040000200000000a100420005000088020080008104 -008800200000000021800060240a00000001000012380041011e000000000c00002011030004009000400040000210000000a100430005040088020080008104 +0000000000000000008000000002000000000000003000000010000000000800080001000000001000400000000200000000a000000804000008000000008000 +0000000001000000008000400002000804000400003004090110200000000c00080011000000001000400040000200000000a008400804000008020000008100 +0000002001000000128000400002000804400400003004090110200000000c00280011040000001002400040002200000000b008400804020008020001008100 +4000002021000000128400400002000804400400003104090110200002000c00280011040000001002400040012200000000b008400804020008020805008100 1964 ClC1=CC=C(C(CC(=O)N2CCN(C3C=C(C)C=CC=3)CC2)C2=CC=CC=C2)C=C1 -00000000200000800800000000000000000000000200000000000000000200000400000000000030004000000006000000002100000001000008000000048000 -000000202000008008200040008002000020000102080001018000000002000004200000040000b0004020400006000010002100420201000008800000048000 -000000202000008028a00048008802800220000102090001018002010002002004218000040010b000402040004e200010002500420201000088800800048000 -00000020200000802ca00048208802800220000142098801018802010002002004218000040010b000502040004e2000100225004a0209000088900800048000 +00000000000000810000000000000080008000800200100000000000000000000800000000001030004000000002000000002000000001000008000000008000 +40000000014000810000004000000080048000800208150111000000000000000802300004001030004000400002000010002000400001000048802002008400 +40000000014080811080004800004280048000802208150111000000000000000802300004001030006000400802000010023000410001004048822403008404 +400000000140c0811280004800004280048000802208150111020000000080000902300804001030006000400802004010123000410043004048822403008404 1965 ClC1=CC=C(C(NCCNC2=C(C)C=CC=C2C)C2=CC=CC=C2)C=C1 -00000000100000000000000000000040000008000200200000000200000000000000000000000000004000000002000000002100000440000008000000008000 -0200000110200000000000400000004000000880020820010100060000000001006000000400008000c000400002000000802100430440000008040000008000 -0200000110200000208020400008004040000cc0020820010100060000040001206000000400008000c000400002002000802300430440000488044004008024 -0200000190200000608020401008004048000cc0020820010100060080040001206000000400008000d00040000200200080232043044000048804400400802c +00008000900000000000000200000040000000000200200000000000000000000800000000000000004000000002080000002000000000000008000000008000 +00008000912000000000804200000040040800000220240901000000000100000840900004000800084000400002080000002000400000000008000000008000 +00008000912200001080804200020040042800040220240901400024000500008840900004000820094000420102080000003000400000000008000001008000 +0000804091220000108180420002004004282004022024090140002400050000884090010400082809400042010228800000300040000000000800000120a000 1966 [Cl-].O1CC[NH+](CCOC(=O)C2=C(OCCCC)C(OC)=CC=C2)CC1 -00000082000400002000000002101010002000000010000000000000000042004100010000000010004000000002000040000000000000000008000000088000 -40000082000c0200200000000210101004200400001000000040000800006200490001000400201000400001000200004000c480000000060008000000088000 -40080082010c02002000000002121010042004000810a0000040100800006200490001008400201100400001000200004800ec80200000060008000200088000 -4008008a010c02002000000002121010042004001810a0100140100800007200490001008400201100400011080200085800ec80300000060008000200088000 +00000000010400000000000000101000002000000010000000000000000142000100010000000010004004000402000040001000008000000008000000008000 +01000000010600000000080001101000042000000050100000c00000000162000150010004000011004006400402001240001000008000000008000000008002 +01000400010600800000080001301000452200000050100000c20000000162000154010004002011004006400402409248001000008000000008400000a0c022 +01000410010600800000081001301002452200000051100000c2000000016200015401000400a011004006400422409248001000008080000009400000a0c022 1967 O=C[C@@]1([C@@H]2[C@@](C3=C(CC2)C=C(C(C)C)C=C3)(C)CCC1)C -00000000000000000000000001000004800002000002000100000004000000000080000000004000001080000000020000008100000001000008000000000000 -100000000000000000000000010000048000020200820005000000040002000200b0000000504000001080000000020000208102000201100008000010000000 -140000000000000000000000010000048400020204820005003000040002000200b040000050404000118020000802000030810a000201100008800010000000 -140000400000400000000000010000049400020204820005003000040002000202b0400000d0404000118420002802000030810a000a01100008800010000000 +00000000000000000000000001000000880002000000000000000004000010000880000000004000001080000000000000008000000101000008000000000000 +000000000000000020000014010000008c004200040100000004008400001000089000000000410000108400000000000000a000000101104009000000000000 +00000000000000102000401401000000ac004200040100000004008400001000089100000000412000108400000000004001a001000141184009008001000000 +00002000000000542000401401000000ac004202040100000005008400001000089100000000412000148400000000004001a601000141184009008001000000 1968 OC1C2=C(C(=O)C3C(C2=O)=CC=CC=3)C=CC=1CO -00000000000000000000000008020000000000000000001020000004010000000000000000000000005000000002000000000000000400000428000000000000 -04000006000000000000000008020000108000000400101021000004014000001000000000000000005000000002000000000000000402000428000000004000 -04000006000001000000000018020000108000000410101061000004014000041000000000000800005000000002010000000000000422080428000000004000 -040000060000010000000000da020000108000000410501061000404014000061000000000000800005000000012010000000000000422080428000000404000 +00080000000000000000000000020000000000000000001020000004010000000000000000000000005000000002000000000000000400000428000000000000 +00080000000000000000000000020000108000800400001021000004010000001800000000000000005000000002000000000000000402400428020000004100 +00080204000000000000000000020000108100800400001061000004092000001800000000000000005000000002000010000000000402480429020000024108 +00080204000200000000000000820000908100800400081065000004092000001800000000100000005000000002000010000000000402480429020000024588 1969 O1C2=C(C=C(OC)C=C2)C(N2CCN(C)CC2)=CC2C1=CC=CC=2 -0000000000040000080000008a000040000000000000000010000000000000002500000000000000007001000002000000000000000001000008000000000000 -0000401000240040090000008a000040002800000000080011400020000000022500010000004000007001000002000000000000000009000008008800040000 -000040100024104109000000ca00804002280800000008001940002000000002b500030000004200007001800142000000000000000809000008208800040002 -00404010002410c149000000ca00804002280800002008001940102000000102f501030000004200007001800142000000080000004809000008208800040002 +00080000400400000000000002000000000000800000100010000000000000002100000000000000007001000002000000000000000001000028000000000000 +0028001040040000000000000e004000000000800000102091000000000000002100000000000000007001000002009000008000100409000028202000004000 +0028001840040000400018000e0040100000008000001020f5040000000040022100000000800000007401000202009000008800100409000028652000004080 +0128001840040000600018000e0040100000008004001020f5442000000040022500000000800000047401900202009000008800900609000028652000004080 1970 C(C1=CC2=C(C=C(C(C)C)C=C2)C=C1)(C)C -00000000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000000008100000201000008000000000000 -00000000000000000000000000000000000002000000000000000000000000000020800000100000000000000000000001208100000201000008000000000000 -00004000000000000000000000000000000002000000000000000000000000000028840000101400000000000000000001208100000201000008000000000000 -00004000000000800000000000000000000002004000000000000000800000000028840000101400000000000000000001208100000201000008000000000000 +00000000000000000000000000000000000002000000000000000000000000000800000000000000000000000000000000008000000201000008000000000000 +00000000000000000000000000000000040002000000000000000000000000000804800000000000000004000000000001008000000201004008000000000000 +00000000000000000000000000001000452002000000000000000000100000000804800000000000000004000000000001008000000201004008000000000000 +00000000000000004000000000201000452002000000000000000000100000000804800000000000000004000000000001008000000201004408000000000000 1971 S(=O)(=O)(N(C1C=C(C(=O)C2=CC=CC=C2)C=CC=1)C(OCC)=O)C(F)(F)F -00000000000002000000000001208000080001000010000000080000000000004000000000000012004000000002000800040000000001000008000000000000 -00800000080002000000004201208008080801000010000001080000002000804000000004000016804000010002018800040000000001000008000000000008 -008080000800020000a0004201208008080801000010010241080000042000804000000104000116c44008018002018800040000000001400008000000000008 -008080000800420000a0004201208008080801402010010241080000042000804004000104000116c44008018002018800040008000001400008000080000008 +00000000000002080000000000008000080011000010000000000000000000000000000000000012004004000002000800040000000001000108000000000000 +00000000000002080800004004008040080011000010000001000000808000008000000404000012004804000006010800040000000001000308000000240008 +0080000208000a08088000400400804008009100009000000100008080800001800000040400001a004904800006014800040000020001000308000000240008 +0480000208000a080880004004008040080091000090000001008080c2800001800000040401001a004904800006014800040000020001020308000000240008 1972 ClC1=CC(C2=CC=C(Cl)C=C2)=C(O)C(C(=O)NC2=C(C)C=C(F)C=C2)=C1 -00000000100000000000000008000040008000000200000004000004000000000000000000000010044000000000000000002000200001000508000000008000 -0001000010020000000000000c00204042a000000200000104000404000002000080000000000010044000400000000000022000630001000508000000068000 -0001000010120000200000000c00204142a00002020014010400040400000a206080000000000418044000400008000040022000630081000508000000068000 -0001000010120000200002000c00204142b00002120014010408040400000a207080008000000418044004404008000040022800630081000508000000168000 +00088000500000000000000000000000000000000200000004000004000000000000000000000010044000000000000000002000200001000508000000008000 +000c8000500080000000200000000000020000000200000184800404000012000088000080000010044000400080002000002000620001000508100000008000 +000d800150008000100021010000000006800000020000018c80040400001a00808c000080002010044000400080002040502000620001000508108000028000 +000d80015000800010002101000400000680200002000001cc80040400001b00808c000080006010044000400080002040502000620081400508108000128000 1973 IC1=C(N(CCC)C(=O)C)C(I)=CC(I)=C1OCC(O)=O -00402000000000000000000002000020008082000010000000000000000102000000090000000010000000080000000000000000000005000002000100000000 -4040600000000001000000000200002000a882000030000000000000000102000080090000000010000000080000004000000000000085002002000300010000 -4040600000000001000000000200002000a8c2010030000004000000000103000080690000000010000010080400004000000000000085002002000300010000 -404060000000000100800000020000a000a8c2010032000004000200004103000080690000000010000010080400004000000000000085402002000300010400 +00002000000000000004000000000020008082080010000000000000000000000000090000000010000000080400000000001000000005000000000100000010 +000020000000000000040000000000200080820c0030081003000000000000400080090000000210000101080401000000001000000005000800000100000010 +008020000000000000040000000000200080820c00300810430000000010004280c0090000800210000101080401000000001000000085002800000101000010 +008220000000000000040000000000200084820c00300810438000000010004280c0090000800210000105080401000800001002000085002800002101000010 1974 [Cl-].OC(C[NH2+]CCC1=CC=CC=C1)C1=CC=CC=C1 -00000000000000000000000000120008000000000000000000004000000008000000000000000000004020000002040000000100000004000008000000000000 -02000000000000000000004000120008281800000008000001004000000008000000000000000080006020000082040000000101000004000108000000000000 -120000020000000000800040001a0108299800000008100001004000000008000000000000000080006020000082040001000301000004000108400000000400 -120000020040000000904040001a0108299800000008100001004000000008080000000000000080006020000082040001002301040004000108400200000400 +00000000000000000000000000120000000000000000000000004000000808000800000000000000004000000002040010000000000004000008000000000000 +00010000010080000000004004120000200000000000040021004000000808000800000000000000004001000002840010000000000004000108000000000010 +0001000001008008008000400412000022000400000004002100400000180800080000000000000002400100000284001100000000000400030a800001002010 +00010000010080080080004004320000228004000000040821004000101808400800000000000000024001000002a4001100000000040400030a800001002010 1975 S1C2=C(C=C(O)C=C2)C(CC(N)C(O)=O)=C1 -00000000040000000000000008000000000000000000000000000002000000000000000000000010002000080100200000140000000005200408000000000000 -0000000004000000000182000a000000000000000200000002000002000200000000000000000010102040080100200010140000040005200408400000000000 -0000000004000204001182000a004000008000000200000002000002000200100000000200000010102040080100200010140020040005200408401000000004 -0000000004008204001182000a004000009200000200000002000002000200100000000200000010102040080101200010160020042005200408401000000004 +00080000040000000000000000000000000000000000000000000000000000000080000000000011002000000100200000040000000005200408040000000000 +00080000850000000800000001000000000000000000000000000000000000000080084000000011002000000100200010040000022005200448c40000000000 +24080000850000002804000001000000000020020000000000000004000080000080084000000011002080000100200810040000022005200448c40000000000 +2408000085400008280400820100000000002002000000000000000400008000008008400000001100a080040100200810040000022005200448c40000000000 1976 O=C1N(CC2=CC=CC=C2)C2=C(C(=O)C=CC=C2)N1 -800000000000000000000000000000000000000000000010008a400000000000000000000000000000500000000200000000000000000000002a000000000000 -800002000000000000008040040002002000000080040010018a400000800000000000000000000000500000080200000000000000000000012a000000000040 -8000020a2000001800808040040002002010000080040010018b400000800000000000000000000004500000180600004100000000000000012a000000000040 -8800020a202000180080804445000200a010000080040010018b400000800000000020000000000804502000180602004100000000000000012a004000000040 +0000000800000000000000001000880000000000000000000002400000000000000000000000000000500000000200000000000000800000000a000000000000 +000000080000000000000040100088002000000000000000050a400000002000020000000000000000500000080200000000000000800000812a400802000000 +2800000a0000000000802048100088002000000000000000050a40000000a000030000000000000000580000080200000100000000900000896a440802000000 +2800000a0000000000842048100088002001000000000000050a42000000a220030000000008000000580000080201400102000001900000896a440802000000 1977 FC1=CC=C(C(=O)CCCN2CCC3C4=C(N(C)C=3CC2)C=CC=C4OC)C=C1 -00000000000400000000000003000010000001080002000020801000000040400500000000100010044000000202000000008000200000000008000000000000 -40000040400c00000004100043000312000005080002000020801100848052400500000014100010244018000202020000008000200000040008000000000000 -48000040600c0000820414004300071200000508001208002480510085807240050000001c10021034c018004202028000008004200000040008000001102000 -48000140681c0110820414046300071200000508801208002480510085807240050100041c10021034c018104202028000008025a00000040008000001102044 +00000000000400080000000012000000000000080008100020000008000050000100000000000010044000000202000000001000208000000008000000000000 +00000000000400080010000012000100000000480008501020000808000052000104000004000050044412400202408000441110608800000008000800000002 +10000000200400480110000413000100020000590008501020000808000052000104021004800050044412400202408001441110e08c00000408200800000002 +100800002004005801100004130001040200005910085010200408080100520001040210048000500c4416404202408001441110e0ae01000408a0080c000002 1978 [Cl-].[NH2+]1CCC2=C(C=CC(=C2)C2=CC=CC=C2)C1 -00000000000000000000000000100040040000004002000000000004000000000010000000000000004000000002000000000000000001000008000000000000 -0000040000200000000000400014104084000000420a000001000004040000000010002000000040004000000002000000000000010001000008800000000000 -0000040000200000008000400014104084008020428a00000108400414000040001000300000004000c000080002010000000000010001000008801004000000 -000004000020004010800040001410408400a020428a00000108400414000040001000300000004000c000080006010000000000010001000008801004000000 +00000000400000000000000000100000040000000000000000000004000010000010000000000000004000000002000000000020000001000008000000000000 +01000000400000000000004000540002040000000000000001000004000010000030000080400000014000000082008000000061000001000008200000000000 +010004004000000200800040005400020400000000000000012000044000100000300000904080000140008800c2008800000061000001000009220000008000 +010004084000000200800040005400020480000000000000012000044000100000300000d04080000140008800c2208800002061000001000009220000008000 1979 [N+]1(C(C)=CC2=C(C=C(C=C2)C2=CC=CC=C2)C=1)C -00000000000000000000000000000040000000400200000000000000000000000000000040000000004000000002000000000000002201000008800000000000 -00000400002000000000004000001040100400400200000001000000000000000000800040200040104002000002000001000000012201000008800000002000 -0008044000200000008000400000104010040040030000000100000010000050000080204020014010c802000002000001000040012201000028800000022000 -0008044000200000008000400000104010040040030000000101000014000050000080604020014010c802000002000001000050012301000028800100062008 +00000000400000000000000000000000000000400200000000000000000000000000000040000000004000000002000000000000002201000008800000000000 +01000000401000000000004000000000000400400200000001000000000000000020800040200000104002000082000001000040002201000008a00000002000 +010000004010000000800040000040000004004003000000012000000010001000208000502001001040020800c2000001000040002201000028a00000022000 +410000084010000000800040000040000004004403000000012000000010001000209000502001001040420800c2000001400040002301000028a00000022001 1980 ClC(Cl)(Cl)C1=NC(C(Cl)(Cl)Cl)=NC(SC2=CC(Cl)=CC=C2)=N1 00000000000000000000000001000000000000000000000000000000001000000002000000000100004010000002000000002000000001020028000000008000 -40000000000000000000020001010000080000000000000000000000001002000006000004100104104010000002000000002008000001028028000000008000 -400000010000000000000200030100000800004000004000080000000010220000060000041001841040100000020000000020090000010a8028000000018200 -400000010000008000000200130100000800004000005000090000000010220000060010041001841040100000020020000020090000010a8028000000018280 +40000000000000000000020001010000080000000000000000000000001002000006000004100104104010000002040000002008000001020028000000008000 +40100001000000100000020001010000080000400000000000000000001022000006000004100184106010000002040000002008000001020028000000018200 +40100001000000100080020001010000080000400000000010000000001022000006000004100184126010200002040000002008000001020028040000018280 1981 ClC(Cl)(Cl)C1=NC(CCCCCCCCCCCCCCCCC)=NC(C(Cl)(Cl)Cl)=N1 -00000000400000000000000001000008000000000010000000000000001040000000010000000100000000000000000000000000000000000020000000000000 -00000000400000000000020001000008000000000010800000100000001062000000410000000100800000000200000400000000000000000020000000009000 -00000001400000000040120001000008000000068010800000900000001462000000410004020100800000000200000400000000000000000020000000009000 -0080000140800000004012000500000800200006801080000090000008146280000041000c820120800000400200000600000000000000000020000000009000 +00000000400000000000000001000000000000000010000000000000001840000000010000000100000000000000000000000000000000000020000000000000 +00000040400000000000020001000000000000000010800000000000001862000000410000000110800080000200000000000000000000000020000000008000 +00000041400000000000120001208008000000000010800000800000001862000000410000020110804080000200010000000800000000000020000000008000 +00000041400004000000120009608008000000000010800200c00000085862100000410000020110804080500200010000000800000001000020000200008000 1982 ClC(Cl)(Cl)C1=NC(SCC(C)C)=NC(C(Cl)(Cl)Cl)=N1 -00000000000000000000000001004000000002000000000000000000001000000002000000000100000000401000000000000000000000000020000000000000 -00000000000000000000020001004000080406000000000000000400001002000002000000000100000000401000000000000008000020000020000000008000 -00000001000000000004020009004000080406000001400000000400001002000002000000000300000000401000000000000008000020080020000000008000 -00000101000000000004020009004000080406000001400000000400001002000012000000000300000000401000002000000008000021080020010000008004 +000000000000000000800000010040000000020000000000000000000010000000020000000001000000000000000000000000000000000000a0000000000000 +000000000000000000800200010040000800020000000000000000000010020000020000000801000000000000000000000008080000000000a0108000008000 +000000010000001001800200010050000800020080000000000001000010020000020000020801000000000000000000000008080000000000a0108000008000 +0000000108000010018002000100500008000200800000000000010000100200000240000208010000000020000000000000080a0000000024a0108000008000 1983 ClC(Cl)(Cl)C1=NC(SCCC)=NC(C(Cl)(Cl)Cl)=N1 -00000000000000000000000001000000000000000010000000000000001000000402010000000100000000400000000000000000000000000020000000000000 -00000000000000000000020001000000080000000010000000000000001002000602010000000100000000420000000000000008000020000020000100008000 -40000001000000000004020009000000080000000010400000000000001002000602010000000100000000420000008000002008000020080020000100008000 -4000000100000000000402000900000008000010101040000000000080100200061201000000010000000042000000a400002008000020080020000100008000 +000000000000000000000000010000000000000000100000000000000010000004020100000001000000000000000000000000000000000000a0000000000000 +040000000000000000000200010000000800000000100000000000000010020006020100000041000000000000000000000008080000000000a0000000008000 +040040010000001001000200010010000800000000100000000000000010020006020100000045000020000000000000000008080000000000a0000000008000 +0400400100000010010002000100100008000000001080000000000000100200060201800000450000200020000000000000080a0000000000e0000400008000 1984 S1C=C(C2OC([N+]([O-])=O)=CC=2)N=C1NC=O -00500000000000000000000080000000000000000000000000020008001000002000000000000002024080000000000000140000000040100000000000000000 -00500000000000000000000080800001000000000000090000020008001000102080000000000002024080208001000000140000041040100020000000800000 -20500000080000000400008080800001001000000000090000020008001400102180000000000002024080208401000000140000041040100820080000800000 -2051000008000000060000808080000100900000000009000002000c0014001021800000000000020240c0608401000000140000041040100820080000800000 +00100000000000000000000000000000000400000000000000020008001000002080000000000002024080400200000000040000000000000020000000000000 +00100000100000000000000010000000000400080000108000020048001100002080000000000012024080400600000000040000000100000020004000008000 +00100000100000800000000010800000800400080000108400020048041100002080004000000112024080400600000000040000000100040020004000008000 +0010000010000080000000001080000080040008000010840082004804110000208000600080011a024080400600000000040000000100440020004000008000 1985 O(CC[N+](C)(C)C)C=C 00000000000040000000000000001000000000000000004000000000000000000000000000000000000008000010000000000000000000000000000000001000 -00000000080041080000000000001000000000000020404000000000000000000000000000000000000008000010000000000000000000000000000000001000 -000000000800410a0000000000001000000000000020424000000000000000000000000000000000000008000010000000000000080000000000000000001000 -000000000800410a0000000000001000000000000020424000000000000000000000000000000000000008000010000000000000080000000000000000001000 +00000000080040080010000000001000000000000020404000000000000000000000000000000000000008000010000000000000000000000000000000001000 +000000000800400a0010000000001080000000000020404000000000000000000000000000000000000008000010000000000000000000800000000000001000 +000000000800400a0010000000001080000000000020404000000000000000000000000000000000000008000010000000000000000000800000000000001000 1986 ClC1=CC(CN(CC(=O)[NH+]2CCOCC2)C)=C(NC(=O)C2=CC=CC=C2)C=C1.[Cl-] -0000000200000000000002000110000000a000000000001000402040000000000000000000000010004000000002000042002000040001000108000000008000 -0080000200000010000002400510000002a00200400000100140214000000000000140041004001000400041000200004204a800040001000108000000048000 -008100020001005500a002400510000012a00200400020140340214000000200000140051004003000410161000200804204a8008400010001080000000c8000 -008100020001005500a002400510000012a0420040002a14034021c000004200000140051004003000410161000a00805204a8008440010001080000200c8000 +00008000000000080010020000100000002000000000001000402040000002000000000000000010004000000002000040002000000001000108000000088000 +00008000000000180010024000100000022000004000001001c020400080120000010004000000300040004000020000400029000048010001080000000c8000 +000080000000001c00b0024000300000022000004080001201c020400080120000050004200800300042014000020002400029020048050001090000040c9000 +000080000000001c00b0024000300000022000004080021201c020c000801200308500042008403000420340000201024000290200480500010d0000044c9000 1987 [Cl-].[O-][N+](=O)C1=CC=C(C[NH2+]C2C3(C(C)(C)C(CC3)C2)C)C=C1 -0000000000000000000000000010000180010000000040000042400c000000000000000000000002204080000000020000000001000000000008080000000000 -0020000004000000000000000010000180010000000840000042410c800000108000080002001002204480000000220000000001100040000008080010000000 -80a2000004000000000000000010000180010800000840000042410c80030010a0000800020010022044810040002200000000011000c0000008080010000000 -80a2000004000000000000000010000180010800000840140042410c80030010a0000800020010062044810040002200020000011000c0000008290010000000 +0000000000000000000000800010000080010000000000000042400c080010000000000000000002204080000000000000001000000000000008000000000000 +0000000004000000000000800010000880010004000000002842400c880010008000002000000002204080000001080000021000040000000028000080000040 +0000000004000000002000800010000880010004000000002842400c880010008000002000410002204080041001080040021100040000000428000084000040 +000000000c000001042000800010000880010004002004002842400c880010208000002000410002204080041001080040021100040000000428000084000040 1988 FC1=CC=C(CCNC2C3(C(C)(C)C(CC3)C2)C)C=C1 -00000000002000000000000000000048800100000000200000404004000000000000000000000000044080000000020000000001200000000008000000000000 -02000000042020200000000000000148800100000008200000c04014800002100000000000001000044090000000020000000001300000000008101000000000 -02000000242020200000000000004148800100000008200000c04014800202100040000800441000044090006000020000100001300000100008101000000000 -02000400242020200050000000004148800100000008200000c04014800202100040100800441004044090006000020000100001300000100008101080000000 +00000000802000000000000000000000800100000000200000404004000810000000000000000000244080000000000000000000200000000008000000000000 +00000000842000000000008000000100800100000000200002c04004800812200000002000000000244091000000080000420000240000000008000800000000 +01000000a42000010000008080000100800100000000200002c04004800812200000202000040000244091000020080044420000240000000008000800000000 +01000000a42000010000808080020300800100000000200002c04004800812200000202000040000244091040020080044422000240000000008000800000000 1989 N(C1C2(C(C)(C)C(CC2)C1)C)CC1=CC=CC=C1 -00000000002000040000000000000040800100000000000000404004000000000000000000000000004080000002020000000001000000000008000000000000 -00000000002000240000004000000040a00100000008000001c04004000000100000000000001020004080010002020000000021100000000108001000000000 -08000000002000240080004000004040a00100000008000001c04004000200100000000800401020024080010002020001001021300000000108001000000000 -08000000002000240080004000004040a20100002008000001c04004000200100000000800441020024080010002020003001021300000000108001000000000 +00000000802000000000000000000010800100000000000000404004000010000000000000000000204080000002000000000000000000000008000000000000 +00000000802002000000004000000010a00900000000000001c04004000010200000002000000000204080000002080000420000040000000108000000000000 +00050000802002010080004000000010a00900000000040001c04004000010200000202000000000204080400002080041420000040000000108000000000000 +00050000902002010080004000000010a00900000000040001c04004000010220000202000008000204080400002080041420000040000000108000000000000 1990 [N+](CC1=CC=CC=C1)(C1=CC=C(C2=CC=C([N+](CC3=CC=CC=C3)(C)C)C=C2)C=C1)(C)C -00200000000000000000000100001040000000000000000000004000000000000000000000000000004000000002000000000000000000000088000000000000 -00200480100000000000004100001040208000000080000001004000000000000004000000000000004000020002000000000000010000000188000800000000 -00200480100200000080004100001040208000000080000001004000000000000004300000000000006400020002000011000000010800000188000820000000 -10200480100200802080004100005040208000000080000001004000000001000004300000000000006400020002000011020000010800000188000820000000 +00200000400000000000000100001000000000000000000000004000000000000000000000000000004000000002000000000000000000000088000000000000 +00200080500080000000004180001000200000000080000001004000000000000000000000000000004000020082000000000040000000000188000800000000 +002000805800a00000800041800010002000400000800000010040000000000000000000000000000044000200820000110000400000a0000188000800000000 +002000805800a00000800041800010022000400000800000010040000000000000000000000000000044080204820801110004400000a0000188000900000000 1991 OC(=O)C(CCCC)C1=CC=CC=C1 -00000000000000000000000000000000000000000010000000000000000040000000010000000010004000010002200000000100000004000018000000000000 -00000008000000000000004000000000000800000018000001000000000060000001010000000090004000010002200100000100000004000018080000000000 -00000008000000000080004000080000000800040018000001000000004060000001010000000090004008010002200100000100000004000058180000000000 -00000008000000000880004000080000000800040018000001000000004060000001010000004090004008014002200100000100000004000058180000000000 +00000000000000000020000000000000000000000010000000000008000040000800010000000010004000000002200000000000000004000008000000000000 +000000000100000000200040000000000000040000100400010c0008000060000800010000000010004000010002200000000000000004000008000000080000 +000000400100000000a00040000000400000040000100400010c0008000060000800010000001018004000010002200000000000000004001008000001080000 +000000400100000000a08040000000400000040000100400010c0008000060000800010000001018004000010002200000000010000104001008000001080000 1992 ClC(Cl)(Cl)C1=NC(NCCCCC)=NC(C(Cl)(Cl)Cl)=N1 -00000000000000000000000001000000000000000010200000000000001040000000010000000100000000000200000000000000000040000020000000000000 -00000000000000000000020001000000000000000010200000000000001062004000090000000100040000000200000000000002400040000020000000008800 -04000001000000000008020001000000000000000010200000000000001262004001090000000110840000000200000000000082400040004020000000008808 -05002001000000000008020001000000000004000010200000000000001262004001090000000110840000100200000000200082400040004020010000028808 +00000000800000000000000001000000000000000010200000000000001040000000010000000100000000000200000000000000000000000020000000000000 +00000000800000000000020001000000000000000010200000000000001062004000090000000100000000000200000008000000000008000820000000008800 +00001101800040400000020001000000000000000010200000100000001262004000090000000500000000000200001008000000000008000820000000008800 +000091018000404000000200010000000000000000102000001420000012620040000d0000000502004200000200001008000000000808000820000000008800 1993 ClC(Cl)(Cl)C1=NC(NCCC)=NC(C2=CC=CC=C2)=N1 -00000000000000000000000001000040000000000010200000000000001000000000010000000100004000000202000000000000000040000028000000000000 -0200000000200000020002c081000040000000000010200001000000001000000000090000000140004000000202000000002002400040000028000000008000 -020400000020000002a002c0810080400000000000102000010000000012004000014910000001c0004000000202000000003002400041000028000000008000 -020400000820000002a002c0810080481000002200102000010000000412004000034910000001c0004000000202100000003002400041000028000000008000 +00000000c00000000000000001000000000000000010200000000000001000000000010001000100004000000202000000000000000000000028000000000000 +00000000c00000000000024001000000000000000010200001000000001000080020090001080100004001000202000008000000000004000828200000008000 +00000000c00000001080024001000000004000000010200009200000001000880020090001080d00004801000202000008000000000004000828200008008000 +00000008c00000001080024001000010104000000010200009200000001000c80020090021080d04004801008202000008000000000004000828200008008100 1994 ClC(Cl)(Cl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a020000000008000 1995 ClC(Cl)(Cl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lCCN(C1C(C(OCCN(CC)CC)=O)=CC=CC=1)CCCl -04000080000000020000000004001000000000000010000804000000000100004000000000400010004000000002000000000000000000000000200000000000 -04000080040000420000000004001200000000000010000805000028000100004004100000400010004000000002000000400000002100000900204000000000 -04000280040020420000080004101200000000000010082805000028000500004004100000400010004000000002000010410000003101000900204000000000 -04000280040021420000880004101200000000000010082805000028000500004004100000480090044000000002000010410000003101000900204020000400 +04000000000000020000000000001000000000080010010804000000000000000000000000400010004004000002000000000000000000000000200000000000 +05101000020000020000000000001280000000080810010805000020000000000000000000400014004004000002000000000000000000000400200000000000 +05105000020120020000000000001280000000280814010c05000020000000000000000040400014004404000802000010000000000000060500200000000000 +05105000020120024000001000001280010000280c14010c05000020000000000000000040400014004404000806000010000000001000060500200000000000 1997 ClC(Cl)(Cl)C1=NC(NCCC#N)=NC(C(Cl)(Cl)Cl)=N1 -00000000000000000000000001000000000000000000200000000000001040000000100000000100000001000200000000000000000040000020000000000000 -00000000400000000000020001000000000000000000200000000000001242000000180000000100000001000200000000000402400040000020000000008800 -04000001410000000008020001000000000000000000200000000020001242000001180000000100800001000200000000001482400040000020000000008800 -04002001610000000008020401000000000004000000200000000020001242000001180000000100800001100200000000001482408040000020000000028800 +00000000800000000000000001000000000000000000200000000000001040000000100000000100000001000200000000000000000000000020000000000000 +00000000840000000000020001000000000010000000200000000000001242000000180000000100000001000200000008000000000000000820000000008800 +00000101840000000000020001000000000010000000200000100000001242000000180000200500000001000200001048000000000000000820000000008800 +00008141840000000000020001000000000010000000200000100000001242000000180000210502000201800200001048000000000800000820000000008800 1998 ClC(Cl)(Cl)C1=NC(N(C(CC)C)CCC#N)=NC(CCCCC)=N1 -0100000840000000000000000100000a000002000010000000000000001140040000110000000100000001000000000000000000000000000020000000000000 -0100000840000000000003000100000a000202000210800000100200003360040000110000000100008001000200000400000000000000002020000000009040 -0100000840002400000003000100000a000202060250800100100200003360040000110440000120009001020200000c00000800000000002020000000009040 -0100100840002400100003002100000a000202060250800100100200003360040080110440000120009001020200000c00000800008800002060002002009060 +01000000400000000000000001000002000002080010000000000000001840000000150000000100000001000000000000400000000000000020000000000000 +01000040400000001000060001000022000202080010800000000400001a60000000150000800110000081000200840000400000000000000020000000008000 +0100004040000200100006008100a02a040202084010800000000400001a60000020150000800110000281000200840000400800000000000020002000008000 +0102004040200200100046008100a02a042202084010800040000400011a6010002015000080011000028100020084400040080000000000002000200010a000 1999 ClC(Cl)(Cl)C1=NC(N(CCCC)CCC#N)=NC(C(Cl)(Cl)Cl)=N1 -00000008000000000000000005000000000000000010000000000000001140000000110000000100000001000000000000000000000000000020000000000000 -00040008000000000000020005000000000000000030000000008000001362000100110000000100000001000000000000000004000000002020020000008040 -00040009000018000000020005000000008000000032000000008040801362000100310000002100000001000000000000000084000000002020020008008040 -00040009040018080000020005000000108000000032000000008040801362000100310000002100000001208000000001004084010000002020020008008040 +00000000000000000000000001000000000000080010010000000000001040000000110000000100000001000000000000400000000000000020000000000000 +00000081000000000000020001000000000200080010010000000000001262000000110000000100000001000000840000400000000000000820000000008000 +00000081040000000000020001000000002200080010010000000000001262000000110200080100000401000000840000580000000000001820000000008000 +00400081040001000000020001000000002200080030010000000200001262000000110200080100000411001000850000580000000000001820000000028000 2000 OC(=O)CC=C -00002000000044000000000000000000000001000000000000000000000000000000000000000010000000000000000000000000000004000000000000000000 -00002000000044000000000000000000000001000000000000000000000000000001000000000010000800000000000000000000000004020000000000000000 -00002000000044000000000000000000000001000000000000000000000000000001000000000010000800000000000000000000000004020000000000000000 -00002000000044000000000000000000000001000000000000000000000000000001000000000010000800000000000000000000000004020000000000000000 +00002800000044000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000004000000000000000000 +00002800000044000000000000000000000000000000000000000000000000000000000400000010000000000400200000000000000004000000000000000000 +00002800000044000000000000000000000000000000000000000000000000000000000400000010000000000400200000000000000004000000000000000000 +00002800000044000000000000000000000000000000000000000000000000000000000400000010000000000400200000000000000004000000000000000000 diff --git a/api/tests/integration/ref/todo/load_utf8.py.out b/api/tests/integration/ref/todo/load_utf8.py.out index 513b5d9366..d74a2dc103 100644 --- a/api/tests/integration/ref/todo/load_utf8.py.out +++ b/api/tests/integration/ref/todo/load_utf8.py.out @@ -41,23 +41,23 @@ M SDD 1 1.6314 -1.1000 DR ALL 1 1 M SED 1 single-value-бензол M END - + - - - - - + + + + + - - - - + + + + - + diff --git a/api/tests/integration/ref/todo/stereo_basic.py.out b/api/tests/integration/ref/todo/stereo_basic.py.out index f8912351e1..06806be661 100644 --- a/api/tests/integration/ref/todo/stereo_basic.py.out +++ b/api/tests/integration/ref/todo/stereo_basic.py.out @@ -16,12 +16,12 @@ 1 2 2 0 0 0 M END +7 0 +7 0 0 -0 -0 -0 +7 C1=CC=CC=C1 0 0 diff --git a/api/tests/integration/tests/basic/ref/crazystereo.ket b/api/tests/integration/tests/basic/ref/crazystereo.ket index bfcfd8ce1a..364572faf7 100644 --- a/api/tests/integration/tests/basic/ref/crazystereo.ket +++ b/api/tests/integration/tests/basic/ref/crazystereo.ket @@ -13,12 +13,12 @@ "mode": "open-angle", "pos": [ { - "x": 7.842718124389648, + "x": 4.164198398590088, "y": 0.0, "z": 0.0 }, { - "x": 12.042718887329102, + "x": 4.7641987800598148, "y": 0.0, "z": 0.0 } @@ -33,80 +33,80 @@ { "label": "C", "location": [ - 4.071358680725098, - 0.7999899387359619, + 1.7320992946624756, + 0.49999362230300906, 0.0 ] }, { "label": "C", "location": [ - 2.685678482055664, - 1.599979877471924, + 0.8660491108894348, + 0.9999874234199524, 0.0 ] }, { "label": "C", "location": [ - 1.2999999523162842, - 0.7999899387359619, + 0.0, + 0.49999362230300906, 0.0 ] }, { "label": "C", "location": [ - 1.2999999523162842, - -0.7999899387359619, + 0.0, + -0.4999937117099762, 0.0 ] }, { "label": "C", "location": [ - 2.685678482055664, - -1.599979877471924, + 0.8660491108894348, + -0.9999874234199524, 0.0 ] }, { "label": "C", "location": [ - 4.071358680725098, - -0.7999899387359619, + 1.7320992946624756, + -0.4999937117099762, 0.0 ] }, { "label": "C", "location": [ - 5.456844329833984, - -1.599979877471924, + 2.5980277061462404, + -0.9999874234199524, 0.0 ] }, { "label": "C", "location": [ - 6.842718124389648, - -0.7999899387359619, + 3.464198589324951, + -0.4999937117099762, 0.0 ] }, { "label": "C", "location": [ - 6.842718124389648, - 0.7999899387359619, + 3.464198589324951, + 0.49999362230300906, 0.0 ] }, { "label": "C", "location": [ - 5.456844329833984, - 1.599979877471924, + 2.5980277061462404, + 0.9999874234199524, 0.0 ] } @@ -197,24 +197,24 @@ { "label": "C", "location": [ - 18.585243225097658, - 3.599954843521118, + 8.928276062011719, + 2.249971866607666, 0.0 ] }, { "label": "C", "location": [ - 17.19956398010254, - 2.799964189529419, + 8.062226295471192, + 1.7499775886535645, 0.0 ] }, { "label": "C", "location": [ - 17.19956398010254, - 1.1999847888946534, + 8.062226295471192, + 0.7499902248382568, 0.0 ], "stereoLabel": "&1" @@ -222,32 +222,32 @@ { "label": "C", "location": [ - 18.585243225097658, - 0.3999948501586914, + 8.928276062011719, + 0.2499966621398926, 0.0 ] }, { "label": "C", "location": [ - 19.970922470092778, - 1.1999847888946534, + 9.794326782226565, + 0.7499902248382568, 0.0 ] }, { "label": "C", "location": [ - 19.970922470092778, - 2.799964189529419, + 9.794326782226565, + 1.7499775886535645, 0.0 ] }, { "label": "C", "location": [ - 15.814078330993653, - 0.3999948501586914, + 7.196298122406006, + 0.2499966621398926, 0.0 ], "stereoLabel": "&1" @@ -255,64 +255,64 @@ { "label": "C", "location": [ - 14.42839813232422, - 1.1999847888946534, + 6.330248355865479, + 0.7499902248382568, 0.0 ] }, { "label": "C", "location": [ - 13.042718887329102, - 0.3999948501586914, + 5.464198589324951, + 0.2499966621398926, 0.0 ] }, { "label": "C", "location": [ - 13.042718887329102, - -1.1999850273132325, + 5.464198589324951, + -0.7499908208847046, 0.0 ] }, { "label": "C", "location": [ - 14.42839813232422, - -1.999975085258484, + 6.330248355865479, + -1.2499845027923585, 0.0 ] }, { "label": "C", "location": [ - 15.814078330993653, - -1.1999850273132325, + 7.196298122406006, + -0.7499908208847046, 0.0 ] }, { "label": "P", "location": [ - 17.19956398010254, - -1.999975085258484, + 8.062226295471192, + -1.2499845027923585, 0.0 ] }, { "label": "C", "location": [ - 18.799543380737306, - -1.999975085258484, + 9.06221389770508, + -1.2499845027923585, 0.0 ] }, { "label": "C", "location": [ - 17.19956398010254, - -3.599954843521118, + 8.062226295471192, + -2.249971866607666, 0.0 ] } diff --git a/api/tests/integration/tests/formats/ref/acgt_1412.ket b/api/tests/integration/tests/formats/ref/acgt_1412.ket index a5874e98d9..3c8ae8aa1b 100644 --- a/api/tests/integration/tests/formats/ref/acgt_1412.ket +++ b/api/tests/integration/tests/formats/ref/acgt_1412.ket @@ -299,7 +299,7 @@ "seqid": 2, "position": { "x": 7.409950256347656, - "y": -9.287500381469727 + "y": -8.6875 }, "alias": "A", "templateId": "Ade" @@ -321,7 +321,7 @@ "seqid": 3, "position": { "x": 8.354849815368653, - "y": -9.287500381469727 + "y": -8.6875 }, "alias": "C", "templateId": "Cyt" @@ -343,7 +343,7 @@ "seqid": 4, "position": { "x": 9.299699783325196, - "y": -9.287500381469727 + "y": -8.6875 }, "alias": "G", "templateId": "Gua" @@ -365,7 +365,7 @@ "seqid": 5, "position": { "x": 10.244550704956055, - "y": -9.287500381469727 + "y": -8.6875 }, "alias": "T", "templateId": "Thy" @@ -375,7 +375,7 @@ "id": "13", "seqid": 6, "position": { - "x": 12.317000389099121, + "x": 11.717000007629395, "y": -7.6875 }, "alias": "R", @@ -386,8 +386,8 @@ "id": "14", "seqid": 6, "position": { - "x": 12.317000389099121, - "y": -9.287500381469727 + "x": 11.717000007629395, + "y": -8.6875 }, "alias": "U", "templateId": "Ura" diff --git a/api/tests/integration/tests/formats/ref/all_aminoacids.ket b/api/tests/integration/tests/formats/ref/all_aminoacids.ket index 57d743d1a0..3fc9cc2bf3 100644 --- a/api/tests/integration/tests/formats/ref/all_aminoacids.ket +++ b/api/tests/integration/tests/formats/ref/all_aminoacids.ket @@ -383,7 +383,7 @@ "id": "1", "seqid": 2, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "C", @@ -394,7 +394,7 @@ "id": "2", "seqid": 3, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "D", @@ -405,7 +405,7 @@ "id": "3", "seqid": 4, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "E", @@ -416,7 +416,7 @@ "id": "4", "seqid": 5, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "F", @@ -427,7 +427,7 @@ "id": "5", "seqid": 6, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "G", @@ -438,7 +438,7 @@ "id": "6", "seqid": 7, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "H", @@ -449,7 +449,7 @@ "id": "7", "seqid": 8, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "I", @@ -460,7 +460,7 @@ "id": "8", "seqid": 9, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "K", @@ -471,7 +471,7 @@ "id": "9", "seqid": 10, "position": { - "x": 14.400001, + "x": 9.000000, "y": -0.000000 }, "alias": "L", @@ -482,7 +482,7 @@ "id": "10", "seqid": 11, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "M", @@ -493,7 +493,7 @@ "id": "11", "seqid": 12, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "N", @@ -504,7 +504,7 @@ "id": "12", "seqid": 13, "position": { - "x": 19.200001, + "x": 12.000000, "y": -0.000000 }, "alias": "O", @@ -515,7 +515,7 @@ "id": "13", "seqid": 14, "position": { - "x": 20.800001, + "x": 13.000000, "y": -0.000000 }, "alias": "P", @@ -526,7 +526,7 @@ "id": "14", "seqid": 15, "position": { - "x": 22.400000, + "x": 14.000000, "y": -0.000000 }, "alias": "Q", @@ -537,7 +537,7 @@ "id": "15", "seqid": 16, "position": { - "x": 24.000000, + "x": 15.000000, "y": -0.000000 }, "alias": "R", @@ -548,7 +548,7 @@ "id": "16", "seqid": 17, "position": { - "x": 25.600000, + "x": 16.000000, "y": -0.000000 }, "alias": "S", @@ -559,7 +559,7 @@ "id": "17", "seqid": 18, "position": { - "x": 27.200001, + "x": 17.000000, "y": -0.000000 }, "alias": "R", @@ -570,7 +570,7 @@ "id": "18", "seqid": 19, "position": { - "x": 28.800001, + "x": 18.000000, "y": -0.000000 }, "alias": "U", @@ -581,7 +581,7 @@ "id": "19", "seqid": 20, "position": { - "x": 30.400000, + "x": 19.000000, "y": -0.000000 }, "alias": "V", @@ -592,7 +592,7 @@ "id": "20", "seqid": 21, "position": { - "x": 32.000000, + "x": 20.000000, "y": -0.000000 }, "alias": "W", @@ -603,7 +603,7 @@ "id": "21", "seqid": 22, "position": { - "x": 33.600002, + "x": 21.000000, "y": -0.000000 }, "alias": "Y", diff --git a/api/tests/integration/tests/formats/ref/aminoacids_variants.ket b/api/tests/integration/tests/formats/ref/aminoacids_variants.ket index 4a1d8aadca..e4e18a73d3 100644 --- a/api/tests/integration/tests/formats/ref/aminoacids_variants.ket +++ b/api/tests/integration/tests/formats/ref/aminoacids_variants.ket @@ -144,7 +144,7 @@ "type": "ambiguousMonomer", "id": "1", "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "seqid": 2, @@ -154,7 +154,7 @@ "type": "ambiguousMonomer", "id": "2", "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "seqid": 3, @@ -164,7 +164,7 @@ "type": "ambiguousMonomer", "id": "3", "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "seqid": 4, diff --git a/api/tests/integration/tests/formats/ref/break_peptide.ket b/api/tests/integration/tests/formats/ref/break_peptide.ket index 05c4414bbd..dbf7d4d47f 100644 --- a/api/tests/integration/tests/formats/ref/break_peptide.ket +++ b/api/tests/integration/tests/formats/ref/break_peptide.ket @@ -4961,7 +4961,7 @@ "id": "1", "seqid": 2, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "D", @@ -4972,7 +4972,7 @@ "id": "2", "seqid": 3, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "D", @@ -4983,7 +4983,7 @@ "id": "3", "seqid": 4, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "Q", @@ -4994,7 +4994,7 @@ "id": "4", "seqid": 5, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "S", @@ -5005,7 +5005,7 @@ "id": "5", "seqid": 6, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -5016,7 +5016,7 @@ "id": "6", "seqid": 7, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "A", @@ -5027,7 +5027,7 @@ "id": "7", "seqid": 8, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "E", @@ -5038,7 +5038,7 @@ "id": "8", "seqid": 9, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "K", @@ -5049,7 +5049,7 @@ "id": "9", "seqid": 10, "position": { - "x": 14.400001, + "x": 9.000000, "y": -0.000000 }, "alias": "K", @@ -5060,7 +5060,7 @@ "id": "10", "seqid": 11, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "G", @@ -5071,7 +5071,7 @@ "id": "11", "seqid": 12, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "L", @@ -5082,7 +5082,7 @@ "id": "12", "seqid": 13, "position": { - "x": 19.200001, + "x": 12.000000, "y": -0.000000 }, "alias": "R", @@ -5093,7 +5093,7 @@ "id": "13", "seqid": 14, "position": { - "x": 20.800001, + "x": 13.000000, "y": -0.000000 }, "alias": "C", @@ -5104,7 +5104,7 @@ "id": "14", "seqid": 15, "position": { - "x": 22.400000, + "x": 14.000000, "y": -0.000000 }, "alias": "Q", @@ -5115,7 +5115,7 @@ "id": "15", "seqid": 16, "position": { - "x": 24.000000, + "x": 15.000000, "y": -0.000000 }, "alias": "N", @@ -5126,7 +5126,7 @@ "id": "16", "seqid": 17, "position": { - "x": 25.600000, + "x": 16.000000, "y": -0.000000 }, "alias": "P", @@ -5137,7 +5137,7 @@ "id": "17", "seqid": 18, "position": { - "x": 27.200001, + "x": 17.000000, "y": -0.000000 }, "alias": "A", @@ -5148,7 +5148,7 @@ "id": "18", "seqid": 19, "position": { - "x": 28.800001, + "x": 18.000000, "y": -0.000000 }, "alias": "C", @@ -5159,7 +5159,7 @@ "id": "19", "seqid": 20, "position": { - "x": 30.400000, + "x": 19.000000, "y": -0.000000 }, "alias": "M", @@ -5170,7 +5170,7 @@ "id": "20", "seqid": 21, "position": { - "x": 32.000000, + "x": 20.000000, "y": -0.000000 }, "alias": "D", @@ -5181,7 +5181,7 @@ "id": "21", "seqid": 22, "position": { - "x": 33.600002, + "x": 21.000000, "y": -0.000000 }, "alias": "K", @@ -5192,7 +5192,7 @@ "id": "22", "seqid": 23, "position": { - "x": 35.200001, + "x": 22.000000, "y": -0.000000 }, "alias": "G", @@ -5203,7 +5203,7 @@ "id": "23", "seqid": 24, "position": { - "x": 36.799999, + "x": 23.000000, "y": -0.000000 }, "alias": "R", @@ -5214,7 +5214,7 @@ "id": "24", "seqid": 25, "position": { - "x": 38.400002, + "x": 24.000000, "y": -0.000000 }, "alias": "A", @@ -5225,7 +5225,7 @@ "id": "25", "seqid": 26, "position": { - "x": 40.000000, + "x": 25.000000, "y": -0.000000 }, "alias": "A", @@ -5236,7 +5236,7 @@ "id": "26", "seqid": 27, "position": { - "x": 41.600002, + "x": 26.000000, "y": -0.000000 }, "alias": "K", @@ -5247,7 +5247,7 @@ "id": "27", "seqid": 28, "position": { - "x": 43.200001, + "x": 27.000000, "y": -0.000000 }, "alias": "V", @@ -5258,7 +5258,7 @@ "id": "28", "seqid": 29, "position": { - "x": 44.799999, + "x": 28.000000, "y": -0.000000 }, "alias": "C", @@ -5269,7 +5269,7 @@ "id": "29", "seqid": 30, "position": { - "x": 46.400002, + "x": 29.000000, "y": -0.000000 }, "alias": "H", @@ -5280,7 +5280,7 @@ "id": "30", "seqid": 31, "position": { - "x": 48.000000, + "x": 30.000000, "y": -0.000000 }, "alias": "H", @@ -5291,7 +5291,7 @@ "id": "31", "seqid": 32, "position": { - "x": 49.600002, + "x": 31.000000, "y": -0.000000 }, "alias": "A", @@ -5302,7 +5302,7 @@ "id": "32", "seqid": 33, "position": { - "x": 51.200001, + "x": 32.000000, "y": -0.000000 }, "alias": "D", @@ -5313,7 +5313,7 @@ "id": "33", "seqid": 34, "position": { - "x": 52.799999, + "x": 33.000000, "y": -0.000000 }, "alias": "C", @@ -5324,7 +5324,7 @@ "id": "34", "seqid": 35, "position": { - "x": 54.400002, + "x": 34.000000, "y": -0.000000 }, "alias": "Q", @@ -5335,7 +5335,7 @@ "id": "35", "seqid": 36, "position": { - "x": 56.000000, + "x": 35.000000, "y": -0.000000 }, "alias": "Q", @@ -5346,7 +5346,7 @@ "id": "36", "seqid": 37, "position": { - "x": 57.600002, + "x": 36.000000, "y": -0.000000 }, "alias": "L", @@ -5357,7 +5357,7 @@ "id": "37", "seqid": 38, "position": { - "x": 59.200001, + "x": 37.000000, "y": -0.000000 }, "alias": "H", @@ -5368,7 +5368,7 @@ "id": "38", "seqid": 39, "position": { - "x": 60.799999, + "x": 38.000000, "y": -0.000000 }, "alias": "R", @@ -5379,7 +5379,7 @@ "id": "39", "seqid": 40, "position": { - "x": 62.400002, + "x": 39.000000, "y": -0.000000 }, "alias": "R", @@ -5390,7 +5390,7 @@ "id": "40", "seqid": 41, "position": { - "x": 64.000000, + "x": 40.000000, "y": -0.000000 }, "alias": "G", @@ -5401,7 +5401,7 @@ "id": "41", "seqid": 42, "position": { - "x": 65.599998, + "x": 41.000000, "y": -0.000000 }, "alias": "P", @@ -5412,7 +5412,7 @@ "id": "42", "seqid": 43, "position": { - "x": 67.200005, + "x": 42.000000, "y": -0.000000 }, "alias": "L", @@ -5423,7 +5423,7 @@ "id": "43", "seqid": 44, "position": { - "x": 68.800003, + "x": 43.000000, "y": -0.000000 }, "alias": "N", @@ -5434,7 +5434,7 @@ "id": "44", "seqid": 45, "position": { - "x": 70.400002, + "x": 44.000000, "y": -0.000000 }, "alias": "L", @@ -5445,7 +5445,7 @@ "id": "45", "seqid": 46, "position": { - "x": 72.000000, + "x": 45.000000, "y": -0.000000 }, "alias": "C", @@ -5456,7 +5456,7 @@ "id": "46", "seqid": 47, "position": { - "x": 73.599998, + "x": 46.000000, "y": -0.000000 }, "alias": "E", @@ -5467,7 +5467,7 @@ "id": "47", "seqid": 48, "position": { - "x": 75.200005, + "x": 47.000000, "y": -0.000000 }, "alias": "A", @@ -5478,7 +5478,7 @@ "id": "48", "seqid": 49, "position": { - "x": 76.800003, + "x": 48.000000, "y": -0.000000 }, "alias": "C", @@ -5489,7 +5489,7 @@ "id": "49", "seqid": 50, "position": { - "x": 78.400002, + "x": 49.000000, "y": -0.000000 }, "alias": "D", @@ -5500,7 +5500,7 @@ "id": "50", "seqid": 51, "position": { - "x": 80.000000, + "x": 50.000000, "y": -0.000000 }, "alias": "S", @@ -5511,7 +5511,7 @@ "id": "51", "seqid": 52, "position": { - "x": 81.599998, + "x": 51.000000, "y": -0.000000 }, "alias": "K", @@ -5522,7 +5522,7 @@ "id": "52", "seqid": 53, "position": { - "x": 83.200005, + "x": 52.000000, "y": -0.000000 }, "alias": "F", @@ -5533,7 +5533,7 @@ "id": "53", "seqid": 54, "position": { - "x": 84.800003, + "x": 53.000000, "y": -0.000000 }, "alias": "H", @@ -5544,7 +5544,7 @@ "id": "54", "seqid": 55, "position": { - "x": 86.400002, + "x": 54.000000, "y": -0.000000 }, "alias": "S", @@ -5555,7 +5555,7 @@ "id": "55", "seqid": 56, "position": { - "x": 88.000000, + "x": 55.000000, "y": -0.000000 }, "alias": "T", @@ -5566,7 +5566,7 @@ "id": "56", "seqid": 57, "position": { - "x": 89.599998, + "x": 56.000000, "y": -0.000000 }, "alias": "M", @@ -5577,7 +5577,7 @@ "id": "57", "seqid": 58, "position": { - "x": 91.200005, + "x": 57.000000, "y": -0.000000 }, "alias": "H", @@ -5588,7 +5588,7 @@ "id": "58", "seqid": 59, "position": { - "x": 92.800003, + "x": 58.000000, "y": -0.000000 }, "alias": "Y", @@ -5599,7 +5599,7 @@ "id": "59", "seqid": 60, "position": { - "x": 94.400002, + "x": 59.000000, "y": -0.000000 }, "alias": "D", @@ -5610,7 +5610,7 @@ "id": "60", "seqid": 61, "position": { - "x": 96.000000, + "x": 60.000000, "y": -0.000000 }, "alias": "G", @@ -5621,7 +5621,7 @@ "id": "61", "seqid": 62, "position": { - "x": 97.599998, + "x": 61.000000, "y": -0.000000 }, "alias": "H", @@ -5632,7 +5632,7 @@ "id": "62", "seqid": 63, "position": { - "x": 99.200005, + "x": 62.000000, "y": -0.000000 }, "alias": "V", @@ -5643,7 +5643,7 @@ "id": "63", "seqid": 64, "position": { - "x": 100.800003, + "x": 63.000000, "y": -0.000000 }, "alias": "R", @@ -5654,7 +5654,7 @@ "id": "64", "seqid": 65, "position": { - "x": 102.400002, + "x": 64.000000, "y": -0.000000 }, "alias": "F", @@ -5665,7 +5665,7 @@ "id": "65", "seqid": 66, "position": { - "x": 104.000000, + "x": 65.000000, "y": -0.000000 }, "alias": "D", @@ -5676,7 +5676,7 @@ "id": "66", "seqid": 67, "position": { - "x": 105.599998, + "x": 66.000000, "y": -0.000000 }, "alias": "L", @@ -5687,7 +5687,7 @@ "id": "67", "seqid": 68, "position": { - "x": 107.200005, + "x": 67.000000, "y": -0.000000 }, "alias": "P", @@ -5698,7 +5698,7 @@ "id": "68", "seqid": 69, "position": { - "x": 108.800003, + "x": 68.000000, "y": -0.000000 }, "alias": "P", @@ -5709,7 +5709,7 @@ "id": "69", "seqid": 70, "position": { - "x": 110.400002, + "x": 69.000000, "y": -0.000000 }, "alias": "Q", @@ -5720,7 +5720,7 @@ "id": "70", "seqid": 71, "position": { - "x": 112.000000, + "x": 70.000000, "y": -0.000000 }, "alias": "G", @@ -5731,7 +5731,7 @@ "id": "71", "seqid": 72, "position": { - "x": 113.599998, + "x": 71.000000, "y": -0.000000 }, "alias": "S", @@ -5742,7 +5742,7 @@ "id": "72", "seqid": 73, "position": { - "x": 115.200005, + "x": 72.000000, "y": -0.000000 }, "alias": "V", @@ -5753,7 +5753,7 @@ "id": "73", "seqid": 74, "position": { - "x": 116.800003, + "x": 73.000000, "y": -0.000000 }, "alias": "L", @@ -5764,7 +5764,7 @@ "id": "74", "seqid": 75, "position": { - "x": 118.400002, + "x": 74.000000, "y": -0.000000 }, "alias": "A", @@ -5775,7 +5775,7 @@ "id": "75", "seqid": 76, "position": { - "x": 120.000000, + "x": 75.000000, "y": -0.000000 }, "alias": "R", @@ -5786,7 +5786,7 @@ "id": "76", "seqid": 77, "position": { - "x": 121.599998, + "x": 76.000000, "y": -0.000000 }, "alias": "N", @@ -5797,7 +5797,7 @@ "id": "77", "seqid": 78, "position": { - "x": 123.200005, + "x": 77.000000, "y": -0.000000 }, "alias": "V", @@ -5808,7 +5808,7 @@ "id": "78", "seqid": 79, "position": { - "x": 124.800003, + "x": 78.000000, "y": -0.000000 }, "alias": "S", @@ -5819,7 +5819,7 @@ "id": "79", "seqid": 80, "position": { - "x": 126.400002, + "x": 79.000000, "y": -0.000000 }, "alias": "T", @@ -5830,7 +5830,7 @@ "id": "80", "seqid": 81, "position": { - "x": 128.000000, + "x": 80.000000, "y": -0.000000 }, "alias": "R", @@ -5841,7 +5841,7 @@ "id": "81", "seqid": 82, "position": { - "x": 129.600006, + "x": 81.000000, "y": -0.000000 }, "alias": "S", @@ -5852,7 +5852,7 @@ "id": "82", "seqid": 83, "position": { - "x": 131.199997, + "x": 82.000000, "y": -0.000000 }, "alias": "C", @@ -5863,7 +5863,7 @@ "id": "83", "seqid": 84, "position": { - "x": 132.800003, + "x": 83.000000, "y": -0.000000 }, "alias": "P", @@ -5874,7 +5874,7 @@ "id": "84", "seqid": 85, "position": { - "x": 134.400009, + "x": 84.000000, "y": -0.000000 }, "alias": "P", @@ -5885,7 +5885,7 @@ "id": "85", "seqid": 86, "position": { - "x": 136.000000, + "x": 85.000000, "y": -0.000000 }, "alias": "R", @@ -5896,7 +5896,7 @@ "id": "86", "seqid": 87, "position": { - "x": 137.600006, + "x": 86.000000, "y": -0.000000 }, "alias": "T", @@ -5907,7 +5907,7 @@ "id": "87", "seqid": 88, "position": { - "x": 139.199997, + "x": 87.000000, "y": -0.000000 }, "alias": "S", @@ -5918,7 +5918,7 @@ "id": "88", "seqid": 89, "position": { - "x": 140.800003, + "x": 88.000000, "y": -0.000000 }, "alias": "P", @@ -5929,7 +5929,7 @@ "id": "89", "seqid": 90, "position": { - "x": 142.400009, + "x": 89.000000, "y": -0.000000 }, "alias": "A", @@ -5940,7 +5940,7 @@ "id": "90", "seqid": 91, "position": { - "x": 144.000000, + "x": 90.000000, "y": -0.000000 }, "alias": "V", @@ -5951,7 +5951,7 @@ "id": "91", "seqid": 92, "position": { - "x": 145.600006, + "x": 91.000000, "y": -0.000000 }, "alias": "D", @@ -5962,7 +5962,7 @@ "id": "92", "seqid": 93, "position": { - "x": 147.199997, + "x": 92.000000, "y": -0.000000 }, "alias": "L", @@ -5973,7 +5973,7 @@ "id": "93", "seqid": 94, "position": { - "x": 148.800003, + "x": 93.000000, "y": -0.000000 }, "alias": "E", @@ -5984,7 +5984,7 @@ "id": "94", "seqid": 95, "position": { - "x": 150.400009, + "x": 94.000000, "y": -0.000000 }, "alias": "E", @@ -5995,7 +5995,7 @@ "id": "95", "seqid": 96, "position": { - "x": 152.000000, + "x": 95.000000, "y": -0.000000 }, "alias": "E", @@ -6006,7 +6006,7 @@ "id": "96", "seqid": 97, "position": { - "x": 153.600006, + "x": 96.000000, "y": -0.000000 }, "alias": "E", @@ -6017,7 +6017,7 @@ "id": "97", "seqid": 98, "position": { - "x": 155.199997, + "x": 97.000000, "y": -0.000000 }, "alias": "E", @@ -6028,7 +6028,7 @@ "id": "98", "seqid": 99, "position": { - "x": 156.800003, + "x": 98.000000, "y": -0.000000 }, "alias": "E", @@ -6039,7 +6039,7 @@ "id": "99", "seqid": 100, "position": { - "x": 158.400009, + "x": 99.000000, "y": -0.000000 }, "alias": "S", @@ -6050,7 +6050,7 @@ "id": "100", "seqid": 101, "position": { - "x": 160.000000, + "x": 100.000000, "y": -0.000000 }, "alias": "S", @@ -6061,7 +6061,7 @@ "id": "101", "seqid": 102, "position": { - "x": 161.600006, + "x": 101.000000, "y": -0.000000 }, "alias": "V", @@ -6072,7 +6072,7 @@ "id": "102", "seqid": 103, "position": { - "x": 163.199997, + "x": 102.000000, "y": -0.000000 }, "alias": "D", @@ -6083,7 +6083,7 @@ "id": "103", "seqid": 104, "position": { - "x": 164.800003, + "x": 103.000000, "y": -0.000000 }, "alias": "G", @@ -6094,7 +6094,7 @@ "id": "104", "seqid": 105, "position": { - "x": 166.400009, + "x": 104.000000, "y": -0.000000 }, "alias": "K", @@ -6105,7 +6105,7 @@ "id": "105", "seqid": 106, "position": { - "x": 168.000000, + "x": 105.000000, "y": -0.000000 }, "alias": "G", @@ -6116,7 +6116,7 @@ "id": "106", "seqid": 107, "position": { - "x": 169.600006, + "x": 106.000000, "y": -0.000000 }, "alias": "D", @@ -6127,7 +6127,7 @@ "id": "107", "seqid": 108, "position": { - "x": 171.199997, + "x": 107.000000, "y": -0.000000 }, "alias": "R", @@ -6138,7 +6138,7 @@ "id": "108", "seqid": 109, "position": { - "x": 172.800003, + "x": 108.000000, "y": -0.000000 }, "alias": "K", @@ -6149,7 +6149,7 @@ "id": "109", "seqid": 110, "position": { - "x": 174.400009, + "x": 109.000000, "y": -0.000000 }, "alias": "S", @@ -6160,7 +6160,7 @@ "id": "110", "seqid": 111, "position": { - "x": 176.000000, + "x": 110.000000, "y": -0.000000 }, "alias": "T", @@ -6171,7 +6171,7 @@ "id": "111", "seqid": 112, "position": { - "x": 177.600006, + "x": 111.000000, "y": -0.000000 }, "alias": "G", @@ -6182,7 +6182,7 @@ "id": "112", "seqid": 113, "position": { - "x": 179.199997, + "x": 112.000000, "y": -0.000000 }, "alias": "L", @@ -6193,7 +6193,7 @@ "id": "113", "seqid": 114, "position": { - "x": 180.800003, + "x": 113.000000, "y": -0.000000 }, "alias": "K", @@ -6204,7 +6204,7 @@ "id": "114", "seqid": 115, "position": { - "x": 182.400009, + "x": 114.000000, "y": -0.000000 }, "alias": "L", @@ -6215,7 +6215,7 @@ "id": "115", "seqid": 116, "position": { - "x": 184.000000, + "x": 115.000000, "y": -0.000000 }, "alias": "S", @@ -6226,7 +6226,7 @@ "id": "116", "seqid": 117, "position": { - "x": 185.600006, + "x": 116.000000, "y": -0.000000 }, "alias": "K", @@ -6237,7 +6237,7 @@ "id": "117", "seqid": 118, "position": { - "x": 187.199997, + "x": 117.000000, "y": -0.000000 }, "alias": "K", @@ -6248,7 +6248,7 @@ "id": "118", "seqid": 119, "position": { - "x": 188.800003, + "x": 118.000000, "y": -0.000000 }, "alias": "K", @@ -6259,7 +6259,7 @@ "id": "119", "seqid": 120, "position": { - "x": 190.400009, + "x": 119.000000, "y": -0.000000 }, "alias": "A", @@ -6270,7 +6270,7 @@ "id": "120", "seqid": 121, "position": { - "x": 192.000000, + "x": 120.000000, "y": -0.000000 }, "alias": "R", @@ -6281,7 +6281,7 @@ "id": "121", "seqid": 122, "position": { - "x": 193.600006, + "x": 121.000000, "y": -0.000000 }, "alias": "R", @@ -6292,7 +6292,7 @@ "id": "122", "seqid": 123, "position": { - "x": 195.199997, + "x": 122.000000, "y": -0.000000 }, "alias": "R", @@ -6303,7 +6303,7 @@ "id": "123", "seqid": 124, "position": { - "x": 196.800003, + "x": 123.000000, "y": -0.000000 }, "alias": "H", @@ -6314,7 +6314,7 @@ "id": "124", "seqid": 125, "position": { - "x": 198.400009, + "x": 124.000000, "y": -0.000000 }, "alias": "T", @@ -6325,7 +6325,7 @@ "id": "125", "seqid": 126, "position": { - "x": 200.000000, + "x": 125.000000, "y": -0.000000 }, "alias": "D", @@ -6336,7 +6336,7 @@ "id": "126", "seqid": 127, "position": { - "x": 201.600006, + "x": 126.000000, "y": -0.000000 }, "alias": "D", @@ -6347,7 +6347,7 @@ "id": "127", "seqid": 128, "position": { - "x": 203.199997, + "x": 127.000000, "y": -0.000000 }, "alias": "P", @@ -6358,7 +6358,7 @@ "id": "128", "seqid": 129, "position": { - "x": 204.800003, + "x": 128.000000, "y": -0.000000 }, "alias": "S", @@ -6369,7 +6369,7 @@ "id": "129", "seqid": 130, "position": { - "x": 206.400009, + "x": 129.000000, "y": -0.000000 }, "alias": "K", @@ -6380,7 +6380,7 @@ "id": "130", "seqid": 131, "position": { - "x": 208.000000, + "x": 130.000000, "y": -0.000000 }, "alias": "E", @@ -6391,7 +6391,7 @@ "id": "131", "seqid": 132, "position": { - "x": 209.600006, + "x": 131.000000, "y": -0.000000 }, "alias": "C", @@ -6402,7 +6402,7 @@ "id": "132", "seqid": 133, "position": { - "x": 211.199997, + "x": 132.000000, "y": -0.000000 }, "alias": "F", @@ -6413,7 +6413,7 @@ "id": "133", "seqid": 134, "position": { - "x": 212.800003, + "x": 133.000000, "y": -0.000000 }, "alias": "T", @@ -6424,7 +6424,7 @@ "id": "134", "seqid": 135, "position": { - "x": 214.400009, + "x": 134.000000, "y": -0.000000 }, "alias": "L", @@ -6435,7 +6435,7 @@ "id": "135", "seqid": 136, "position": { - "x": 216.000000, + "x": 135.000000, "y": -0.000000 }, "alias": "K", @@ -6446,7 +6446,7 @@ "id": "136", "seqid": 137, "position": { - "x": 217.600006, + "x": 136.000000, "y": -0.000000 }, "alias": "F", @@ -6457,7 +6457,7 @@ "id": "137", "seqid": 138, "position": { - "x": 219.199997, + "x": 137.000000, "y": -0.000000 }, "alias": "D", @@ -6468,7 +6468,7 @@ "id": "138", "seqid": 139, "position": { - "x": 220.800003, + "x": 138.000000, "y": -0.000000 }, "alias": "L", @@ -6479,7 +6479,7 @@ "id": "139", "seqid": 140, "position": { - "x": 222.400009, + "x": 139.000000, "y": -0.000000 }, "alias": "N", @@ -6490,7 +6490,7 @@ "id": "140", "seqid": 141, "position": { - "x": 224.000000, + "x": 140.000000, "y": -0.000000 }, "alias": "V", @@ -6501,7 +6501,7 @@ "id": "141", "seqid": 142, "position": { - "x": 225.600006, + "x": 141.000000, "y": -0.000000 }, "alias": "D", @@ -6512,7 +6512,7 @@ "id": "142", "seqid": 143, "position": { - "x": 227.199997, + "x": 142.000000, "y": -0.000000 }, "alias": "I", @@ -6523,7 +6523,7 @@ "id": "143", "seqid": 144, "position": { - "x": 228.800003, + "x": 143.000000, "y": -0.000000 }, "alias": "E", @@ -6534,7 +6534,7 @@ "id": "144", "seqid": 145, "position": { - "x": 230.400009, + "x": 144.000000, "y": -0.000000 }, "alias": "T", @@ -6545,7 +6545,7 @@ "id": "145", "seqid": 146, "position": { - "x": 232.000000, + "x": 145.000000, "y": -0.000000 }, "alias": "E", @@ -6556,7 +6556,7 @@ "id": "146", "seqid": 147, "position": { - "x": 233.600006, + "x": 146.000000, "y": -0.000000 }, "alias": "I", @@ -6567,7 +6567,7 @@ "id": "147", "seqid": 148, "position": { - "x": 235.199997, + "x": 147.000000, "y": -0.000000 }, "alias": "V", @@ -6578,7 +6578,7 @@ "id": "148", "seqid": 149, "position": { - "x": 236.800003, + "x": 148.000000, "y": -0.000000 }, "alias": "P", @@ -6589,7 +6589,7 @@ "id": "149", "seqid": 150, "position": { - "x": 238.400009, + "x": 149.000000, "y": -0.000000 }, "alias": "A", @@ -6600,7 +6600,7 @@ "id": "150", "seqid": 151, "position": { - "x": 240.000000, + "x": 150.000000, "y": -0.000000 }, "alias": "M", @@ -6611,7 +6611,7 @@ "id": "151", "seqid": 152, "position": { - "x": 241.600006, + "x": 151.000000, "y": -0.000000 }, "alias": "K", @@ -6622,7 +6622,7 @@ "id": "152", "seqid": 153, "position": { - "x": 243.199997, + "x": 152.000000, "y": -0.000000 }, "alias": "K", @@ -6633,7 +6633,7 @@ "id": "153", "seqid": 154, "position": { - "x": 244.800003, + "x": 153.000000, "y": -0.000000 }, "alias": "K", @@ -6644,7 +6644,7 @@ "id": "154", "seqid": 155, "position": { - "x": 246.400009, + "x": 154.000000, "y": -0.000000 }, "alias": "S", @@ -6655,7 +6655,7 @@ "id": "155", "seqid": 156, "position": { - "x": 248.000000, + "x": 155.000000, "y": -0.000000 }, "alias": "L", @@ -6666,7 +6666,7 @@ "id": "156", "seqid": 157, "position": { - "x": 249.600006, + "x": 156.000000, "y": -0.000000 }, "alias": "G", @@ -6677,7 +6677,7 @@ "id": "157", "seqid": 158, "position": { - "x": 251.199997, + "x": 157.000000, "y": -0.000000 }, "alias": "E", @@ -6688,7 +6688,7 @@ "id": "158", "seqid": 159, "position": { - "x": 252.800003, + "x": 158.000000, "y": -0.000000 }, "alias": "V", @@ -6699,7 +6699,7 @@ "id": "159", "seqid": 160, "position": { - "x": 254.400009, + "x": 159.000000, "y": -0.000000 }, "alias": "L", @@ -6710,7 +6710,7 @@ "id": "160", "seqid": 161, "position": { - "x": 256.000000, + "x": 160.000000, "y": -0.000000 }, "alias": "L", @@ -6721,7 +6721,7 @@ "id": "161", "seqid": 162, "position": { - "x": 257.600006, + "x": 161.000000, "y": -0.000000 }, "alias": "P", @@ -6732,7 +6732,7 @@ "id": "162", "seqid": 163, "position": { - "x": 259.200012, + "x": 162.000000, "y": -0.000000 }, "alias": "V", @@ -6743,7 +6743,7 @@ "id": "163", "seqid": 164, "position": { - "x": 260.800018, + "x": 163.000000, "y": -0.000000 }, "alias": "F", @@ -6754,7 +6754,7 @@ "id": "164", "seqid": 165, "position": { - "x": 262.399994, + "x": 164.000000, "y": -0.000000 }, "alias": "E", @@ -6765,7 +6765,7 @@ "id": "165", "seqid": 166, "position": { - "x": 264.000000, + "x": 165.000000, "y": -0.000000 }, "alias": "R", @@ -6776,7 +6776,7 @@ "id": "166", "seqid": 167, "position": { - "x": 265.600006, + "x": 166.000000, "y": -0.000000 }, "alias": "K", @@ -6787,7 +6787,7 @@ "id": "167", "seqid": 168, "position": { - "x": 267.200012, + "x": 167.000000, "y": -0.000000 }, "alias": "G", @@ -6798,7 +6798,7 @@ "id": "168", "seqid": 169, "position": { - "x": 268.800018, + "x": 168.000000, "y": -0.000000 }, "alias": "I", @@ -6809,7 +6809,7 @@ "id": "169", "seqid": 170, "position": { - "x": 270.399994, + "x": 169.000000, "y": -0.000000 }, "alias": "A", @@ -6820,7 +6820,7 @@ "id": "170", "seqid": 171, "position": { - "x": 272.000000, + "x": 170.000000, "y": -0.000000 }, "alias": "L", @@ -6831,7 +6831,7 @@ "id": "171", "seqid": 172, "position": { - "x": 273.600006, + "x": 171.000000, "y": -0.000000 }, "alias": "G", @@ -6842,7 +6842,7 @@ "id": "172", "seqid": 173, "position": { - "x": 275.200012, + "x": 172.000000, "y": -0.000000 }, "alias": "K", @@ -6853,7 +6853,7 @@ "id": "173", "seqid": 174, "position": { - "x": 276.800018, + "x": 173.000000, "y": -0.000000 }, "alias": "V", @@ -6864,7 +6864,7 @@ "id": "174", "seqid": 175, "position": { - "x": 278.399994, + "x": 174.000000, "y": -0.000000 }, "alias": "D", @@ -6875,7 +6875,7 @@ "id": "175", "seqid": 176, "position": { - "x": 280.000000, + "x": 175.000000, "y": -0.000000 }, "alias": "I", @@ -6886,7 +6886,7 @@ "id": "176", "seqid": 177, "position": { - "x": 281.600006, + "x": 176.000000, "y": -0.000000 }, "alias": "Y", @@ -6897,7 +6897,7 @@ "id": "177", "seqid": 178, "position": { - "x": 283.200012, + "x": 177.000000, "y": -0.000000 }, "alias": "L", @@ -6908,7 +6908,7 @@ "id": "178", "seqid": 179, "position": { - "x": 284.800018, + "x": 178.000000, "y": -0.000000 }, "alias": "D", @@ -6919,7 +6919,7 @@ "id": "179", "seqid": 180, "position": { - "x": 286.399994, + "x": 179.000000, "y": -0.000000 }, "alias": "Q", @@ -6930,7 +6930,7 @@ "id": "180", "seqid": 181, "position": { - "x": 288.000000, + "x": 180.000000, "y": -0.000000 }, "alias": "S", @@ -6941,7 +6941,7 @@ "id": "181", "seqid": 182, "position": { - "x": 289.600006, + "x": 181.000000, "y": -0.000000 }, "alias": "N", @@ -6952,7 +6952,7 @@ "id": "182", "seqid": 183, "position": { - "x": 291.200012, + "x": 182.000000, "y": -0.000000 }, "alias": "T", @@ -6964,7 +6964,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -6974,8 +6974,8 @@ "id": "184", "seqid": 2, "position": { - "x": 1.600000, - "y": -1.600000 + "x": 1.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -6985,8 +6985,8 @@ "id": "185", "seqid": 3, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -6996,8 +6996,8 @@ "id": "186", "seqid": 4, "position": { - "x": 4.800000, - "y": -1.600000 + "x": 3.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -7007,8 +7007,8 @@ "id": "187", "seqid": 5, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -7018,8 +7018,8 @@ "id": "188", "seqid": 6, "position": { - "x": 8.000000, - "y": -1.600000 + "x": 5.000000, + "y": -1.000000 }, "alias": "F", "templateId": "F___Phenylalanine" @@ -7029,8 +7029,8 @@ "id": "189", "seqid": 7, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -7040,8 +7040,8 @@ "id": "190", "seqid": 8, "position": { - "x": 11.200000, - "y": -1.600000 + "x": 7.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -7051,8 +7051,8 @@ "id": "191", "seqid": 9, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "Y", "templateId": "Y___Tyrosine" @@ -7062,8 +7062,8 @@ "id": "192", "seqid": 10, "position": { - "x": 14.400001, - "y": -1.600000 + "x": 9.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -7073,8 +7073,8 @@ "id": "193", "seqid": 11, "position": { - "x": 16.000000, - "y": -1.600000 + "x": 10.000000, + "y": -1.000000 }, "alias": "F", "templateId": "F___Phenylalanine" @@ -7084,8 +7084,8 @@ "id": "194", "seqid": 12, "position": { - "x": 17.600000, - "y": -1.600000 + "x": 11.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7095,8 +7095,8 @@ "id": "195", "seqid": 13, "position": { - "x": 19.200001, - "y": -1.600000 + "x": 12.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7106,8 +7106,8 @@ "id": "196", "seqid": 14, "position": { - "x": 20.800001, - "y": -1.600000 + "x": 13.000000, + "y": -1.000000 }, "alias": "H", "templateId": "H___Histidine" @@ -7117,8 +7117,8 @@ "id": "197", "seqid": 15, "position": { - "x": 22.400000, - "y": -1.600000 + "x": 14.000000, + "y": -1.000000 }, "alias": "Y", "templateId": "Y___Tyrosine" @@ -7128,8 +7128,8 @@ "id": "198", "seqid": 16, "position": { - "x": 24.000000, - "y": -1.600000 + "x": 15.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -7139,8 +7139,8 @@ "id": "199", "seqid": 17, "position": { - "x": 25.600000, - "y": -1.600000 + "x": 16.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -7150,8 +7150,8 @@ "id": "200", "seqid": 18, "position": { - "x": 27.200001, - "y": -1.600000 + "x": 17.000000, + "y": -1.000000 }, "alias": "V", "templateId": "V___Valine" @@ -7161,8 +7161,8 @@ "id": "201", "seqid": 19, "position": { - "x": 28.800001, - "y": -1.600000 + "x": 18.000000, + "y": -1.000000 }, "alias": "K", "templateId": "K___Lysine" @@ -7172,8 +7172,8 @@ "id": "202", "seqid": 20, "position": { - "x": 30.400000, - "y": -1.600000 + "x": 19.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -7183,8 +7183,8 @@ "id": "203", "seqid": 21, "position": { - "x": 32.000000, - "y": -1.600000 + "x": 20.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7194,8 +7194,8 @@ "id": "204", "seqid": 22, "position": { - "x": 33.600002, - "y": -1.600000 + "x": 21.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -7205,8 +7205,8 @@ "id": "205", "seqid": 23, "position": { - "x": 35.200001, - "y": -1.600000 + "x": 22.000000, + "y": -1.000000 }, "alias": "K", "templateId": "K___Lysine" @@ -7216,8 +7216,8 @@ "id": "206", "seqid": 24, "position": { - "x": 36.799999, - "y": -1.600000 + "x": 23.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7227,8 +7227,8 @@ "id": "207", "seqid": 25, "position": { - "x": 38.400002, - "y": -1.600000 + "x": 24.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7238,8 +7238,8 @@ "id": "208", "seqid": 26, "position": { - "x": 40.000000, - "y": -1.600000 + "x": 25.000000, + "y": -1.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -7249,8 +7249,8 @@ "id": "209", "seqid": 27, "position": { - "x": 41.600002, - "y": -1.600000 + "x": 26.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -7260,8 +7260,8 @@ "id": "210", "seqid": 28, "position": { - "x": 43.200001, - "y": -1.600000 + "x": 27.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7271,8 +7271,8 @@ "id": "211", "seqid": 29, "position": { - "x": 44.799999, - "y": -1.600000 + "x": 28.000000, + "y": -1.000000 }, "alias": "K", "templateId": "K___Lysine" @@ -7282,8 +7282,8 @@ "id": "212", "seqid": 30, "position": { - "x": 46.400002, - "y": -1.600000 + "x": 29.000000, + "y": -1.000000 }, "alias": "V", "templateId": "V___Valine" @@ -7293,8 +7293,8 @@ "id": "213", "seqid": 31, "position": { - "x": 48.000000, - "y": -1.600000 + "x": 30.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -7304,8 +7304,8 @@ "id": "214", "seqid": 32, "position": { - "x": 49.600002, - "y": -1.600000 + "x": 31.000000, + "y": -1.000000 }, "alias": "Q", "templateId": "Q___Glutamine" @@ -7315,8 +7315,8 @@ "id": "215", "seqid": 33, "position": { - "x": 51.200001, - "y": -1.600000 + "x": 32.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7326,8 +7326,8 @@ "id": "216", "seqid": 34, "position": { - "x": 52.799999, - "y": -1.600000 + "x": 33.000000, + "y": -1.000000 }, "alias": "M", "templateId": "M___Methionine" @@ -7337,8 +7337,8 @@ "id": "217", "seqid": 35, "position": { - "x": 54.400002, - "y": -1.600000 + "x": 34.000000, + "y": -1.000000 }, "alias": "K", "templateId": "K___Lysine" @@ -7348,8 +7348,8 @@ "id": "218", "seqid": 36, "position": { - "x": 56.000000, - "y": -1.600000 + "x": 35.000000, + "y": -1.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -7359,8 +7359,8 @@ "id": "219", "seqid": 37, "position": { - "x": 57.600002, - "y": -1.600000 + "x": 36.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -7370,8 +7370,8 @@ "id": "220", "seqid": 38, "position": { - "x": 59.200001, - "y": -1.600000 + "x": 37.000000, + "y": -1.000000 }, "alias": "K", "templateId": "K___Lysine" @@ -7381,8 +7381,8 @@ "id": "221", "seqid": 39, "position": { - "x": 60.799999, - "y": -1.600000 + "x": 38.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -7392,8 +7392,8 @@ "id": "222", "seqid": 40, "position": { - "x": 62.400002, - "y": -1.600000 + "x": 39.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -7403,8 +7403,8 @@ "id": "223", "seqid": 41, "position": { - "x": 64.000000, - "y": -1.600000 + "x": 40.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -7414,8 +7414,8 @@ "id": "224", "seqid": 42, "position": { - "x": 65.599998, - "y": -1.600000 + "x": 41.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -7425,8 +7425,8 @@ "id": "225", "seqid": 43, "position": { - "x": 67.200005, - "y": -1.600000 + "x": 42.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7436,8 +7436,8 @@ "id": "226", "seqid": 44, "position": { - "x": 68.800003, - "y": -1.600000 + "x": 43.000000, + "y": -1.000000 }, "alias": "I", "templateId": "I___Isoleucine" @@ -7447,8 +7447,8 @@ "id": "227", "seqid": 45, "position": { - "x": 70.400002, - "y": -1.600000 + "x": 44.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -7458,8 +7458,8 @@ "id": "228", "seqid": 46, "position": { - "x": 72.000000, - "y": -1.600000 + "x": 45.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -7469,8 +7469,8 @@ "id": "229", "seqid": 47, "position": { - "x": 73.599998, - "y": -1.600000 + "x": 46.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7480,8 +7480,8 @@ "id": "230", "seqid": 48, "position": { - "x": 75.200005, - "y": -1.600000 + "x": 47.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -7491,8 +7491,8 @@ "id": "231", "seqid": 49, "position": { - "x": 76.800003, - "y": -1.600000 + "x": 48.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7502,8 +7502,8 @@ "id": "232", "seqid": 50, "position": { - "x": 78.400002, - "y": -1.600000 + "x": 49.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -7513,8 +7513,8 @@ "id": "233", "seqid": 51, "position": { - "x": 80.000000, - "y": -1.600000 + "x": 50.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7524,8 +7524,8 @@ "id": "234", "seqid": 52, "position": { - "x": 81.599998, - "y": -1.600000 + "x": 51.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7535,8 +7535,8 @@ "id": "235", "seqid": 53, "position": { - "x": 83.200005, - "y": -1.600000 + "x": 52.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7546,8 +7546,8 @@ "id": "236", "seqid": 54, "position": { - "x": 84.800003, - "y": -1.600000 + "x": 53.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -7557,8 +7557,8 @@ "id": "237", "seqid": 55, "position": { - "x": 86.400002, - "y": -1.600000 + "x": 54.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -7568,8 +7568,8 @@ "id": "238", "seqid": 56, "position": { - "x": 88.000000, - "y": -1.600000 + "x": 55.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -7579,8 +7579,8 @@ "id": "239", "seqid": 57, "position": { - "x": 89.599998, - "y": -1.600000 + "x": 56.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -7590,8 +7590,8 @@ "id": "240", "seqid": 58, "position": { - "x": 91.200005, - "y": -1.600000 + "x": 57.000000, + "y": -1.000000 }, "alias": "V", "templateId": "V___Valine" @@ -7601,8 +7601,8 @@ "id": "241", "seqid": 59, "position": { - "x": 92.800003, - "y": -1.600000 + "x": 58.000000, + "y": -1.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -7612,8 +7612,8 @@ "id": "242", "seqid": 60, "position": { - "x": 94.400002, - "y": -1.600000 + "x": 59.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -7623,8 +7623,8 @@ "id": "243", "seqid": 61, "position": { - "x": 96.000000, - "y": -1.600000 + "x": 60.000000, + "y": -1.000000 }, "alias": "Q", "templateId": "Q___Glutamine" @@ -7634,8 +7634,8 @@ "id": "244", "seqid": 62, "position": { - "x": 97.599998, - "y": -1.600000 + "x": 61.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -7645,8 +7645,8 @@ "id": "245", "seqid": 63, "position": { - "x": 99.200005, - "y": -1.600000 + "x": 62.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -7656,8 +7656,8 @@ "id": "246", "seqid": 64, "position": { - "x": 100.800003, - "y": -1.600000 + "x": 63.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -7667,8 +7667,8 @@ "id": "247", "seqid": 65, "position": { - "x": 102.400002, - "y": -1.600000 + "x": 64.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -7678,8 +7678,8 @@ "id": "248", "seqid": 66, "position": { - "x": 104.000000, - "y": -1.600000 + "x": 65.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -7689,8 +7689,8 @@ "id": "249", "seqid": 67, "position": { - "x": 105.599998, - "y": -1.600000 + "x": 66.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -7700,8 +7700,8 @@ "id": "250", "seqid": 68, "position": { - "x": 107.200005, - "y": -1.600000 + "x": 67.000000, + "y": -1.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -7711,8 +7711,8 @@ "id": "251", "seqid": 69, "position": { - "x": 108.800003, - "y": -1.600000 + "x": 68.000000, + "y": -1.000000 }, "alias": "I", "templateId": "I___Isoleucine" @@ -7722,8 +7722,8 @@ "id": "252", "seqid": 70, "position": { - "x": 110.400002, - "y": -1.600000 + "x": 69.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -7733,8 +7733,8 @@ "id": "253", "seqid": 71, "position": { - "x": 112.000000, - "y": -1.600000 + "x": 70.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -7744,8 +7744,8 @@ "id": "254", "seqid": 72, "position": { - "x": 113.599998, - "y": -1.600000 + "x": 71.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7755,8 +7755,8 @@ "id": "255", "seqid": 73, "position": { - "x": 115.200005, - "y": -1.600000 + "x": 72.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7766,8 +7766,8 @@ "id": "256", "seqid": 74, "position": { - "x": 116.800003, - "y": -1.600000 + "x": 73.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -7777,8 +7777,8 @@ "id": "257", "seqid": 75, "position": { - "x": 118.400002, - "y": -1.600000 + "x": 74.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -7788,8 +7788,8 @@ "id": "258", "seqid": 76, "position": { - "x": 120.000000, - "y": -1.600000 + "x": 75.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -7799,8 +7799,8 @@ "id": "259", "seqid": 77, "position": { - "x": 121.599998, - "y": -1.600000 + "x": 76.000000, + "y": -1.000000 }, "alias": "K", "templateId": "K___Lysine" @@ -7810,8 +7810,8 @@ "id": "260", "seqid": 78, "position": { - "x": 123.200005, - "y": -1.600000 + "x": 77.000000, + "y": -1.000000 }, "alias": "N", "templateId": "N___Asparagine" @@ -7821,8 +7821,8 @@ "id": "261", "seqid": 79, "position": { - "x": 124.800003, - "y": -1.600000 + "x": 78.000000, + "y": -1.000000 }, "alias": "M", "templateId": "M___Methionine" @@ -7832,8 +7832,8 @@ "id": "262", "seqid": 80, "position": { - "x": 126.400002, - "y": -1.600000 + "x": 79.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -7843,8 +7843,8 @@ "id": "263", "seqid": 81, "position": { - "x": 128.000000, - "y": -1.600000 + "x": 80.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -7854,8 +7854,8 @@ "id": "264", "seqid": 82, "position": { - "x": 129.600006, - "y": -1.600000 + "x": 81.000000, + "y": -1.000000 }, "alias": "F", "templateId": "F___Phenylalanine" @@ -7865,8 +7865,8 @@ "id": "265", "seqid": 83, "position": { - "x": 131.199997, - "y": -1.600000 + "x": 82.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -7876,8 +7876,8 @@ "id": "266", "seqid": 84, "position": { - "x": 132.800003, - "y": -1.600000 + "x": 83.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7887,8 +7887,8 @@ "id": "267", "seqid": 85, "position": { - "x": 134.400009, - "y": -1.600000 + "x": 84.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -7898,8 +7898,8 @@ "id": "268", "seqid": 86, "position": { - "x": 136.000000, - "y": -1.600000 + "x": 85.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -7909,8 +7909,8 @@ "id": "269", "seqid": 87, "position": { - "x": 137.600006, - "y": -1.600000 + "x": 86.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -7920,8 +7920,8 @@ "id": "270", "seqid": 88, "position": { - "x": 139.199997, - "y": -1.600000 + "x": 87.000000, + "y": -1.000000 }, "alias": "I", "templateId": "I___Isoleucine" @@ -7931,8 +7931,8 @@ "id": "271", "seqid": 89, "position": { - "x": 140.800003, - "y": -1.600000 + "x": 88.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7942,8 +7942,8 @@ "id": "272", "seqid": 90, "position": { - "x": 142.400009, - "y": -1.600000 + "x": 89.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -7953,8 +7953,8 @@ "id": "273", "seqid": 91, "position": { - "x": 144.000000, - "y": -1.600000 + "x": 90.000000, + "y": -1.000000 }, "alias": "Q", "templateId": "Q___Glutamine" @@ -7964,8 +7964,8 @@ "id": "274", "seqid": 92, "position": { - "x": 145.600006, - "y": -1.600000 + "x": 91.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -7975,8 +7975,8 @@ "id": "275", "seqid": 93, "position": { - "x": 147.199997, - "y": -1.600000 + "x": 92.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7986,8 +7986,8 @@ "id": "276", "seqid": 94, "position": { - "x": 148.800003, - "y": -1.600000 + "x": 93.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -7997,8 +7997,8 @@ "id": "277", "seqid": 95, "position": { - "x": 150.400009, - "y": -1.600000 + "x": 94.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -8008,8 +8008,8 @@ "id": "278", "seqid": 96, "position": { - "x": 152.000000, - "y": -1.600000 + "x": 95.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -8019,8 +8019,8 @@ "id": "279", "seqid": 97, "position": { - "x": 153.600006, - "y": -1.600000 + "x": 96.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8030,8 +8030,8 @@ "id": "280", "seqid": 98, "position": { - "x": 155.199997, - "y": -1.600000 + "x": 97.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8041,8 +8041,8 @@ "id": "281", "seqid": 99, "position": { - "x": 156.800003, - "y": -1.600000 + "x": 98.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -8052,8 +8052,8 @@ "id": "282", "seqid": 100, "position": { - "x": 158.400009, - "y": -1.600000 + "x": 99.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8063,8 +8063,8 @@ "id": "283", "seqid": 101, "position": { - "x": 160.000000, - "y": -1.600000 + "x": 100.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -8074,8 +8074,8 @@ "id": "284", "seqid": 102, "position": { - "x": 161.600006, - "y": -1.600000 + "x": 101.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -8085,8 +8085,8 @@ "id": "285", "seqid": 103, "position": { - "x": 163.199997, - "y": -1.600000 + "x": 102.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8096,8 +8096,8 @@ "id": "286", "seqid": 104, "position": { - "x": 164.800003, - "y": -1.600000 + "x": 103.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -8107,8 +8107,8 @@ "id": "287", "seqid": 105, "position": { - "x": 166.400009, - "y": -1.600000 + "x": 104.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8118,8 +8118,8 @@ "id": "288", "seqid": 106, "position": { - "x": 168.000000, - "y": -1.600000 + "x": 105.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8129,8 +8129,8 @@ "id": "289", "seqid": 107, "position": { - "x": 169.600006, - "y": -1.600000 + "x": 106.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -8140,8 +8140,8 @@ "id": "290", "seqid": 108, "position": { - "x": 171.199997, - "y": -1.600000 + "x": 107.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8151,8 +8151,8 @@ "id": "291", "seqid": 109, "position": { - "x": 172.800003, - "y": -1.600000 + "x": 108.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -8162,8 +8162,8 @@ "id": "292", "seqid": 110, "position": { - "x": 174.400009, - "y": -1.600000 + "x": 109.000000, + "y": -1.000000 }, "alias": "N", "templateId": "N___Asparagine" @@ -8173,8 +8173,8 @@ "id": "293", "seqid": 111, "position": { - "x": 176.000000, - "y": -1.600000 + "x": 110.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -8184,8 +8184,8 @@ "id": "294", "seqid": 112, "position": { - "x": 177.600006, - "y": -1.600000 + "x": 111.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -8195,8 +8195,8 @@ "id": "295", "seqid": 113, "position": { - "x": 179.199997, - "y": -1.600000 + "x": 112.000000, + "y": -1.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -8206,8 +8206,8 @@ "id": "296", "seqid": 114, "position": { - "x": 180.800003, - "y": -1.600000 + "x": 113.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8217,8 +8217,8 @@ "id": "297", "seqid": 115, "position": { - "x": 182.400009, - "y": -1.600000 + "x": 114.000000, + "y": -1.000000 }, "alias": "W", "templateId": "W___Tryptophan" @@ -8228,8 +8228,8 @@ "id": "298", "seqid": 116, "position": { - "x": 184.000000, - "y": -1.600000 + "x": 115.000000, + "y": -1.000000 }, "alias": "K", "templateId": "K___Lysine" @@ -8239,8 +8239,8 @@ "id": "299", "seqid": 117, "position": { - "x": 185.600006, - "y": -1.600000 + "x": 116.000000, + "y": -1.000000 }, "alias": "N", "templateId": "N___Asparagine" @@ -8250,8 +8250,8 @@ "id": "300", "seqid": 118, "position": { - "x": 187.199997, - "y": -1.600000 + "x": 117.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -8261,8 +8261,8 @@ "id": "301", "seqid": 119, "position": { - "x": 188.800003, - "y": -1.600000 + "x": 118.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -8272,8 +8272,8 @@ "id": "302", "seqid": 120, "position": { - "x": 190.400009, - "y": -1.600000 + "x": 119.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -8283,8 +8283,8 @@ "id": "303", "seqid": 121, "position": { - "x": 192.000000, - "y": -1.600000 + "x": 120.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8294,8 +8294,8 @@ "id": "304", "seqid": 122, "position": { - "x": 193.600006, - "y": -1.600000 + "x": 121.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -8305,8 +8305,8 @@ "id": "305", "seqid": 123, "position": { - "x": 195.199997, - "y": -1.600000 + "x": 122.000000, + "y": -1.000000 }, "alias": "F", "templateId": "F___Phenylalanine" @@ -8316,8 +8316,8 @@ "id": "306", "seqid": 124, "position": { - "x": 196.800003, - "y": -1.600000 + "x": 123.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8327,8 +8327,8 @@ "id": "307", "seqid": 125, "position": { - "x": 198.400009, - "y": -1.600000 + "x": 124.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -8338,8 +8338,8 @@ "id": "308", "seqid": 126, "position": { - "x": 200.000000, - "y": -1.600000 + "x": 125.000000, + "y": -1.000000 }, "alias": "F", "templateId": "F___Phenylalanine" @@ -8349,8 +8349,8 @@ "id": "309", "seqid": 127, "position": { - "x": 201.600006, - "y": -1.600000 + "x": 126.000000, + "y": -1.000000 }, "alias": "F", "templateId": "F___Phenylalanine" @@ -8360,8 +8360,8 @@ "id": "310", "seqid": 128, "position": { - "x": 203.199997, - "y": -1.600000 + "x": 127.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8371,8 +8371,8 @@ "id": "311", "seqid": 129, "position": { - "x": 204.800003, - "y": -1.600000 + "x": 128.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8382,8 +8382,8 @@ "id": "312", "seqid": 130, "position": { - "x": 206.400009, - "y": -1.600000 + "x": 129.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -8393,8 +8393,8 @@ "id": "313", "seqid": 131, "position": { - "x": 208.000000, - "y": -1.600000 + "x": 130.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -8404,8 +8404,8 @@ "id": "314", "seqid": 132, "position": { - "x": 209.600006, - "y": -1.600000 + "x": 131.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8415,8 +8415,8 @@ "id": "315", "seqid": 133, "position": { - "x": 211.199997, - "y": -1.600000 + "x": 132.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -8426,8 +8426,8 @@ "id": "316", "seqid": 134, "position": { - "x": 212.800003, - "y": -1.600000 + "x": 133.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8437,8 +8437,8 @@ "id": "317", "seqid": 135, "position": { - "x": 214.400009, - "y": -1.600000 + "x": 134.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -8448,8 +8448,8 @@ "id": "318", "seqid": 136, "position": { - "x": 216.000000, - "y": -1.600000 + "x": 135.000000, + "y": -1.000000 }, "alias": "F", "templateId": "F___Phenylalanine" @@ -8459,8 +8459,8 @@ "id": "319", "seqid": 137, "position": { - "x": 217.600006, - "y": -1.600000 + "x": 136.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -8470,8 +8470,8 @@ "id": "320", "seqid": 138, "position": { - "x": 219.199997, - "y": -1.600000 + "x": 137.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -8481,8 +8481,8 @@ "id": "321", "seqid": 139, "position": { - "x": 220.800003, - "y": -1.600000 + "x": 138.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -8492,8 +8492,8 @@ "id": "322", "seqid": 140, "position": { - "x": 222.400009, - "y": -1.600000 + "x": 139.000000, + "y": -1.000000 }, "alias": "V", "templateId": "V___Valine" @@ -8503,8 +8503,8 @@ "id": "323", "seqid": 141, "position": { - "x": 224.000000, - "y": -1.600000 + "x": 140.000000, + "y": -1.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -8514,8 +8514,8 @@ "id": "324", "seqid": 142, "position": { - "x": 225.600006, - "y": -1.600000 + "x": 141.000000, + "y": -1.000000 }, "alias": "K", "templateId": "K___Lysine" @@ -8525,8 +8525,8 @@ "id": "325", "seqid": 143, "position": { - "x": 227.199997, - "y": -1.600000 + "x": 142.000000, + "y": -1.000000 }, "alias": "M", "templateId": "M___Methionine" @@ -8536,8 +8536,8 @@ "id": "326", "seqid": 144, "position": { - "x": 228.800003, - "y": -1.600000 + "x": 143.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -8547,8 +8547,8 @@ "id": "327", "seqid": 145, "position": { - "x": 230.400009, - "y": -1.600000 + "x": 144.000000, + "y": -1.000000 }, "alias": "Q", "templateId": "Q___Glutamine" @@ -8558,8 +8558,8 @@ "id": "328", "seqid": 146, "position": { - "x": 232.000000, - "y": -1.600000 + "x": 145.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -8569,8 +8569,8 @@ "id": "329", "seqid": 147, "position": { - "x": 233.600006, - "y": -1.600000 + "x": 146.000000, + "y": -1.000000 }, "alias": "E", "templateId": "E___Glutamic acid" @@ -8580,8 +8580,8 @@ "id": "330", "seqid": 148, "position": { - "x": 235.199997, - "y": -1.600000 + "x": 147.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -8591,8 +8591,8 @@ "id": "331", "seqid": 149, "position": { - "x": 236.800003, - "y": -1.600000 + "x": 148.000000, + "y": -1.000000 }, "alias": "K", "templateId": "K___Lysine" @@ -8602,8 +8602,8 @@ "id": "332", "seqid": 150, "position": { - "x": 238.400009, - "y": -1.600000 + "x": 149.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -8613,8 +8613,8 @@ "id": "333", "seqid": 151, "position": { - "x": 240.000000, - "y": -1.600000 + "x": 150.000000, + "y": -1.000000 }, "alias": "H", "templateId": "H___Histidine" @@ -8624,8 +8624,8 @@ "id": "334", "seqid": 152, "position": { - "x": 241.600006, - "y": -1.600000 + "x": 151.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -8635,8 +8635,8 @@ "id": "335", "seqid": 153, "position": { - "x": 243.199997, - "y": -1.600000 + "x": 152.000000, + "y": -1.000000 }, "alias": "Y", "templateId": "Y___Tyrosine" @@ -8646,8 +8646,8 @@ "id": "336", "seqid": 154, "position": { - "x": 244.800003, - "y": -1.600000 + "x": 153.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -8657,8 +8657,8 @@ "id": "337", "seqid": 155, "position": { - "x": 246.400009, - "y": -1.600000 + "x": 154.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -8668,8 +8668,8 @@ "id": "338", "seqid": 156, "position": { - "x": 248.000000, - "y": -1.600000 + "x": 155.000000, + "y": -1.000000 }, "alias": "F", "templateId": "F___Phenylalanine" @@ -8679,8 +8679,8 @@ "id": "339", "seqid": 157, "position": { - "x": 249.600006, - "y": -1.600000 + "x": 156.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -8690,8 +8690,8 @@ "id": "340", "seqid": 158, "position": { - "x": 251.199997, - "y": -1.600000 + "x": 157.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -8701,8 +8701,8 @@ "id": "341", "seqid": 159, "position": { - "x": 252.800003, - "y": -1.600000 + "x": 158.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -8712,8 +8712,8 @@ "id": "342", "seqid": 160, "position": { - "x": 254.400009, - "y": -1.600000 + "x": 159.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -8723,8 +8723,8 @@ "id": "343", "seqid": 161, "position": { - "x": 256.000000, - "y": -1.600000 + "x": 160.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -8734,8 +8734,8 @@ "id": "344", "seqid": 162, "position": { - "x": 257.600006, - "y": -1.600000 + "x": 161.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -8745,8 +8745,8 @@ "id": "345", "seqid": 163, "position": { - "x": 259.200012, - "y": -1.600000 + "x": 162.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -8756,8 +8756,8 @@ "id": "346", "seqid": 164, "position": { - "x": 260.800018, - "y": -1.600000 + "x": 163.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -8767,8 +8767,8 @@ "id": "347", "seqid": 165, "position": { - "x": 262.399994, - "y": -1.600000 + "x": 164.000000, + "y": -1.000000 }, "alias": "L", "templateId": "L___Leucine" @@ -8778,8 +8778,8 @@ "id": "348", "seqid": 166, "position": { - "x": 264.000000, - "y": -1.600000 + "x": 165.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -8789,8 +8789,8 @@ "id": "349", "seqid": 167, "position": { - "x": 265.600006, - "y": -1.600000 + "x": 166.000000, + "y": -1.000000 }, "alias": "F", "templateId": "F___Phenylalanine" diff --git a/api/tests/integration/tests/formats/ref/comment.ket b/api/tests/integration/tests/formats/ref/comment.ket index 65621c99e2..f6d6c05771 100644 --- a/api/tests/integration/tests/formats/ref/comment.ket +++ b/api/tests/integration/tests/formats/ref/comment.ket @@ -1973,7 +1973,7 @@ "id": "1", "seqid": 2, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "C", @@ -1984,7 +1984,7 @@ "id": "2", "seqid": 3, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "A", @@ -1995,7 +1995,7 @@ "id": "3", "seqid": 4, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "G", @@ -2006,7 +2006,7 @@ "id": "4", "seqid": 5, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "T", @@ -2017,7 +2017,7 @@ "id": "5", "seqid": 6, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "G", @@ -2028,7 +2028,7 @@ "id": "6", "seqid": 7, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "G", @@ -2039,7 +2039,7 @@ "id": "7", "seqid": 8, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "G", @@ -2050,7 +2050,7 @@ "id": "8", "seqid": 9, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "A", @@ -2061,7 +2061,7 @@ "id": "9", "seqid": 10, "position": { - "x": 14.400001, + "x": 9.000000, "y": -0.000000 }, "alias": "A", @@ -2072,7 +2072,7 @@ "id": "10", "seqid": 11, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "G", @@ -2083,7 +2083,7 @@ "id": "11", "seqid": 12, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "A", @@ -2094,7 +2094,7 @@ "id": "12", "seqid": 13, "position": { - "x": 19.200001, + "x": 12.000000, "y": -0.000000 }, "alias": "G", @@ -2105,7 +2105,7 @@ "id": "13", "seqid": 14, "position": { - "x": 20.800001, + "x": 13.000000, "y": -0.000000 }, "alias": "G", @@ -2116,7 +2116,7 @@ "id": "14", "seqid": 15, "position": { - "x": 22.400000, + "x": 14.000000, "y": -0.000000 }, "alias": "A", @@ -2127,7 +2127,7 @@ "id": "15", "seqid": 16, "position": { - "x": 24.000000, + "x": 15.000000, "y": -0.000000 }, "alias": "G", @@ -2138,7 +2138,7 @@ "id": "16", "seqid": 17, "position": { - "x": 25.600000, + "x": 16.000000, "y": -0.000000 }, "alias": "C", @@ -2149,7 +2149,7 @@ "id": "17", "seqid": 18, "position": { - "x": 27.200001, + "x": 17.000000, "y": -0.000000 }, "alias": "T", @@ -2160,7 +2160,7 @@ "id": "18", "seqid": 19, "position": { - "x": 28.800001, + "x": 18.000000, "y": -0.000000 }, "alias": "T", @@ -2171,7 +2171,7 @@ "id": "19", "seqid": 20, "position": { - "x": 30.400000, + "x": 19.000000, "y": -0.000000 }, "alias": "T", @@ -2182,7 +2182,7 @@ "id": "20", "seqid": 21, "position": { - "x": 32.000000, + "x": 20.000000, "y": -0.000000 }, "alias": "G", @@ -2193,7 +2193,7 @@ "id": "21", "seqid": 22, "position": { - "x": 33.600002, + "x": 21.000000, "y": -0.000000 }, "alias": "T", @@ -2204,7 +2204,7 @@ "id": "22", "seqid": 23, "position": { - "x": 35.200001, + "x": 22.000000, "y": -0.000000 }, "alias": "T", @@ -2215,7 +2215,7 @@ "id": "23", "seqid": 24, "position": { - "x": 36.799999, + "x": 23.000000, "y": -0.000000 }, "alias": "C", @@ -2226,7 +2226,7 @@ "id": "24", "seqid": 25, "position": { - "x": 38.400002, + "x": 24.000000, "y": -0.000000 }, "alias": "C", @@ -2237,7 +2237,7 @@ "id": "25", "seqid": 26, "position": { - "x": 40.000000, + "x": 25.000000, "y": -0.000000 }, "alias": "T", @@ -2248,7 +2248,7 @@ "id": "26", "seqid": 27, "position": { - "x": 41.600002, + "x": 26.000000, "y": -0.000000 }, "alias": "T", @@ -2259,7 +2259,7 @@ "id": "27", "seqid": 28, "position": { - "x": 43.200001, + "x": 27.000000, "y": -0.000000 }, "alias": "G", @@ -2270,7 +2270,7 @@ "id": "28", "seqid": 29, "position": { - "x": 44.799999, + "x": 28.000000, "y": -0.000000 }, "alias": "G", @@ -2281,7 +2281,7 @@ "id": "29", "seqid": 30, "position": { - "x": 46.400002, + "x": 29.000000, "y": -0.000000 }, "alias": "G", @@ -2292,7 +2292,7 @@ "id": "30", "seqid": 31, "position": { - "x": 48.000000, + "x": 30.000000, "y": -0.000000 }, "alias": "T", @@ -2303,7 +2303,7 @@ "id": "31", "seqid": 32, "position": { - "x": 49.600002, + "x": 31.000000, "y": -0.000000 }, "alias": "T", @@ -2314,7 +2314,7 @@ "id": "32", "seqid": 33, "position": { - "x": 51.200001, + "x": 32.000000, "y": -0.000000 }, "alias": "C", @@ -2325,7 +2325,7 @@ "id": "33", "seqid": 34, "position": { - "x": 52.799999, + "x": 33.000000, "y": -0.000000 }, "alias": "T", @@ -2336,7 +2336,7 @@ "id": "34", "seqid": 35, "position": { - "x": 54.400002, + "x": 34.000000, "y": -0.000000 }, "alias": "T", @@ -2347,7 +2347,7 @@ "id": "35", "seqid": 36, "position": { - "x": 56.000000, + "x": 35.000000, "y": -0.000000 }, "alias": "G", @@ -2358,7 +2358,7 @@ "id": "36", "seqid": 37, "position": { - "x": 57.600002, + "x": 36.000000, "y": -0.000000 }, "alias": "G", @@ -2369,7 +2369,7 @@ "id": "37", "seqid": 38, "position": { - "x": 59.200001, + "x": 37.000000, "y": -0.000000 }, "alias": "G", @@ -2380,7 +2380,7 @@ "id": "38", "seqid": 39, "position": { - "x": 60.799999, + "x": 38.000000, "y": -0.000000 }, "alias": "A", @@ -2391,7 +2391,7 @@ "id": "39", "seqid": 40, "position": { - "x": 62.400002, + "x": 39.000000, "y": -0.000000 }, "alias": "G", @@ -2402,7 +2402,7 @@ "id": "40", "seqid": 41, "position": { - "x": 64.000000, + "x": 40.000000, "y": -0.000000 }, "alias": "C", @@ -2413,7 +2413,7 @@ "id": "41", "seqid": 42, "position": { - "x": 65.599998, + "x": 41.000000, "y": -0.000000 }, "alias": "A", @@ -2424,7 +2424,7 @@ "id": "42", "seqid": 43, "position": { - "x": 67.200005, + "x": 42.000000, "y": -0.000000 }, "alias": "G", @@ -2435,7 +2435,7 @@ "id": "43", "seqid": 44, "position": { - "x": 68.800003, + "x": 43.000000, "y": -0.000000 }, "alias": "C", @@ -2446,7 +2446,7 @@ "id": "44", "seqid": 45, "position": { - "x": 70.400002, + "x": 44.000000, "y": -0.000000 }, "alias": "A", @@ -2457,7 +2457,7 @@ "id": "45", "seqid": 46, "position": { - "x": 72.000000, + "x": 45.000000, "y": -0.000000 }, "alias": "G", @@ -2468,7 +2468,7 @@ "id": "46", "seqid": 47, "position": { - "x": 73.599998, + "x": 46.000000, "y": -0.000000 }, "alias": "G", @@ -2479,7 +2479,7 @@ "id": "47", "seqid": 48, "position": { - "x": 75.200005, + "x": 47.000000, "y": -0.000000 }, "alias": "A", @@ -2490,7 +2490,7 @@ "id": "48", "seqid": 49, "position": { - "x": 76.800003, + "x": 48.000000, "y": -0.000000 }, "alias": "A", @@ -2501,7 +2501,7 @@ "id": "49", "seqid": 50, "position": { - "x": 78.400002, + "x": 49.000000, "y": -0.000000 }, "alias": "G", @@ -2512,7 +2512,7 @@ "id": "50", "seqid": 51, "position": { - "x": 80.000000, + "x": 50.000000, "y": -0.000000 }, "alias": "C", @@ -2523,7 +2523,7 @@ "id": "51", "seqid": 52, "position": { - "x": 81.599998, + "x": 51.000000, "y": -0.000000 }, "alias": "A", @@ -2534,7 +2534,7 @@ "id": "52", "seqid": 53, "position": { - "x": 83.200005, + "x": 52.000000, "y": -0.000000 }, "alias": "C", @@ -2545,7 +2545,7 @@ "id": "53", "seqid": 54, "position": { - "x": 84.800003, + "x": 53.000000, "y": -0.000000 }, "alias": "T", @@ -2556,7 +2556,7 @@ "id": "54", "seqid": 55, "position": { - "x": 86.400002, + "x": 54.000000, "y": -0.000000 }, "alias": "A", @@ -2567,7 +2567,7 @@ "id": "55", "seqid": 56, "position": { - "x": 88.000000, + "x": 55.000000, "y": -0.000000 }, "alias": "T", @@ -2578,7 +2578,7 @@ "id": "56", "seqid": 57, "position": { - "x": 89.599998, + "x": 56.000000, "y": -0.000000 }, "alias": "G", @@ -2589,7 +2589,7 @@ "id": "57", "seqid": 58, "position": { - "x": 91.200005, + "x": 57.000000, "y": -0.000000 }, "alias": "G", @@ -2600,7 +2600,7 @@ "id": "58", "seqid": 59, "position": { - "x": 92.800003, + "x": 58.000000, "y": -0.000000 }, "alias": "G", @@ -2611,7 +2611,7 @@ "id": "59", "seqid": 60, "position": { - "x": 94.400002, + "x": 59.000000, "y": -0.000000 }, "alias": "C", @@ -2622,7 +2622,7 @@ "id": "60", "seqid": 61, "position": { - "x": 96.000000, + "x": 60.000000, "y": -0.000000 }, "alias": "G", @@ -2633,7 +2633,7 @@ "id": "61", "seqid": 62, "position": { - "x": 97.599998, + "x": 61.000000, "y": -0.000000 }, "alias": "C", @@ -2644,7 +2644,7 @@ "id": "62", "seqid": 63, "position": { - "x": 99.200005, + "x": 62.000000, "y": -0.000000 }, "alias": "A", @@ -2655,7 +2655,7 @@ "id": "63", "seqid": 64, "position": { - "x": 100.800003, + "x": 63.000000, "y": -0.000000 }, "alias": "G", @@ -2666,7 +2666,7 @@ "id": "64", "seqid": 65, "position": { - "x": 102.400002, + "x": 64.000000, "y": -0.000000 }, "alias": "C", @@ -2677,7 +2677,7 @@ "id": "65", "seqid": 66, "position": { - "x": 104.000000, + "x": 65.000000, "y": -0.000000 }, "alias": "C", @@ -2688,7 +2688,7 @@ "id": "66", "seqid": 67, "position": { - "x": 105.599998, + "x": 66.000000, "y": -0.000000 }, "alias": "T", @@ -2699,7 +2699,7 @@ "id": "67", "seqid": 68, "position": { - "x": 107.200005, + "x": 67.000000, "y": -0.000000 }, "alias": "C", @@ -2710,7 +2710,7 @@ "id": "68", "seqid": 69, "position": { - "x": 108.800003, + "x": 68.000000, "y": -0.000000 }, "alias": "A", @@ -2721,7 +2721,7 @@ "id": "69", "seqid": 70, "position": { - "x": 110.400002, + "x": 69.000000, "y": -0.000000 }, "alias": "A", @@ -2733,7 +2733,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2743,8 +2743,8 @@ "id": "71", "seqid": 2, "position": { - "x": 1.600000, - "y": -1.600000 + "x": 1.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -2754,8 +2754,8 @@ "id": "72", "seqid": 3, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -2765,8 +2765,8 @@ "id": "73", "seqid": 4, "position": { - "x": 4.800000, - "y": -1.600000 + "x": 3.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2776,8 +2776,8 @@ "id": "74", "seqid": 5, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -2787,8 +2787,8 @@ "id": "75", "seqid": 6, "position": { - "x": 8.000000, - "y": -1.600000 + "x": 5.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2798,8 +2798,8 @@ "id": "76", "seqid": 7, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2809,8 +2809,8 @@ "id": "77", "seqid": 8, "position": { - "x": 11.200000, - "y": -1.600000 + "x": 7.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2820,8 +2820,8 @@ "id": "78", "seqid": 9, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -2831,8 +2831,8 @@ "id": "79", "seqid": 10, "position": { - "x": 14.400001, - "y": -1.600000 + "x": 9.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -2842,8 +2842,8 @@ "id": "80", "seqid": 11, "position": { - "x": 16.000000, - "y": -1.600000 + "x": 10.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2853,8 +2853,8 @@ "id": "81", "seqid": 12, "position": { - "x": 17.600000, - "y": -1.600000 + "x": 11.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -2864,8 +2864,8 @@ "id": "82", "seqid": 13, "position": { - "x": 19.200001, - "y": -1.600000 + "x": 12.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2875,8 +2875,8 @@ "id": "83", "seqid": 14, "position": { - "x": 20.800001, - "y": -1.600000 + "x": 13.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2886,8 +2886,8 @@ "id": "84", "seqid": 15, "position": { - "x": 22.400000, - "y": -1.600000 + "x": 14.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -2897,8 +2897,8 @@ "id": "85", "seqid": 16, "position": { - "x": 24.000000, - "y": -1.600000 + "x": 15.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2908,8 +2908,8 @@ "id": "86", "seqid": 17, "position": { - "x": 25.600000, - "y": -1.600000 + "x": 16.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -2919,8 +2919,8 @@ "id": "87", "seqid": 18, "position": { - "x": 27.200001, - "y": -1.600000 + "x": 17.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -2930,8 +2930,8 @@ "id": "88", "seqid": 19, "position": { - "x": 28.800001, - "y": -1.600000 + "x": 18.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -2941,8 +2941,8 @@ "id": "89", "seqid": 20, "position": { - "x": 30.400000, - "y": -1.600000 + "x": 19.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -2952,8 +2952,8 @@ "id": "90", "seqid": 21, "position": { - "x": 32.000000, - "y": -1.600000 + "x": 20.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -2963,8 +2963,8 @@ "id": "91", "seqid": 22, "position": { - "x": 33.600002, - "y": -1.600000 + "x": 21.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -2974,8 +2974,8 @@ "id": "92", "seqid": 23, "position": { - "x": 35.200001, - "y": -1.600000 + "x": 22.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -2985,8 +2985,8 @@ "id": "93", "seqid": 24, "position": { - "x": 36.799999, - "y": -1.600000 + "x": 23.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -2996,8 +2996,8 @@ "id": "94", "seqid": 25, "position": { - "x": 38.400002, - "y": -1.600000 + "x": 24.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3007,8 +3007,8 @@ "id": "95", "seqid": 26, "position": { - "x": 40.000000, - "y": -1.600000 + "x": 25.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -3018,8 +3018,8 @@ "id": "96", "seqid": 27, "position": { - "x": 41.600002, - "y": -1.600000 + "x": 26.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -3029,8 +3029,8 @@ "id": "97", "seqid": 28, "position": { - "x": 43.200001, - "y": -1.600000 + "x": 27.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3040,8 +3040,8 @@ "id": "98", "seqid": 29, "position": { - "x": 44.799999, - "y": -1.600000 + "x": 28.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3051,8 +3051,8 @@ "id": "99", "seqid": 30, "position": { - "x": 46.400002, - "y": -1.600000 + "x": 29.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3062,8 +3062,8 @@ "id": "100", "seqid": 31, "position": { - "x": 48.000000, - "y": -1.600000 + "x": 30.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -3073,8 +3073,8 @@ "id": "101", "seqid": 32, "position": { - "x": 49.600002, - "y": -1.600000 + "x": 31.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -3084,8 +3084,8 @@ "id": "102", "seqid": 33, "position": { - "x": 51.200001, - "y": -1.600000 + "x": 32.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3095,8 +3095,8 @@ "id": "103", "seqid": 34, "position": { - "x": 52.799999, - "y": -1.600000 + "x": 33.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -3106,8 +3106,8 @@ "id": "104", "seqid": 35, "position": { - "x": 54.400002, - "y": -1.600000 + "x": 34.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -3117,8 +3117,8 @@ "id": "105", "seqid": 36, "position": { - "x": 56.000000, - "y": -1.600000 + "x": 35.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3128,8 +3128,8 @@ "id": "106", "seqid": 37, "position": { - "x": 57.600002, - "y": -1.600000 + "x": 36.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3139,8 +3139,8 @@ "id": "107", "seqid": 38, "position": { - "x": 59.200001, - "y": -1.600000 + "x": 37.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3150,8 +3150,8 @@ "id": "108", "seqid": 39, "position": { - "x": 60.799999, - "y": -1.600000 + "x": 38.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -3161,8 +3161,8 @@ "id": "109", "seqid": 40, "position": { - "x": 62.400002, - "y": -1.600000 + "x": 39.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3172,8 +3172,8 @@ "id": "110", "seqid": 41, "position": { - "x": 64.000000, - "y": -1.600000 + "x": 40.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3183,8 +3183,8 @@ "id": "111", "seqid": 42, "position": { - "x": 65.599998, - "y": -1.600000 + "x": 41.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -3194,8 +3194,8 @@ "id": "112", "seqid": 43, "position": { - "x": 67.200005, - "y": -1.600000 + "x": 42.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3205,8 +3205,8 @@ "id": "113", "seqid": 44, "position": { - "x": 68.800003, - "y": -1.600000 + "x": 43.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3216,8 +3216,8 @@ "id": "114", "seqid": 45, "position": { - "x": 70.400002, - "y": -1.600000 + "x": 44.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -3227,8 +3227,8 @@ "id": "115", "seqid": 46, "position": { - "x": 72.000000, - "y": -1.600000 + "x": 45.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3238,8 +3238,8 @@ "id": "116", "seqid": 47, "position": { - "x": 73.599998, - "y": -1.600000 + "x": 46.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3249,8 +3249,8 @@ "id": "117", "seqid": 48, "position": { - "x": 75.200005, - "y": -1.600000 + "x": 47.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -3260,8 +3260,8 @@ "id": "118", "seqid": 49, "position": { - "x": 76.800003, - "y": -1.600000 + "x": 48.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -3271,8 +3271,8 @@ "id": "119", "seqid": 50, "position": { - "x": 78.400002, - "y": -1.600000 + "x": 49.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3282,8 +3282,8 @@ "id": "120", "seqid": 51, "position": { - "x": 80.000000, - "y": -1.600000 + "x": 50.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3293,8 +3293,8 @@ "id": "121", "seqid": 52, "position": { - "x": 81.599998, - "y": -1.600000 + "x": 51.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -3304,8 +3304,8 @@ "id": "122", "seqid": 53, "position": { - "x": 83.200005, - "y": -1.600000 + "x": 52.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3315,8 +3315,8 @@ "id": "123", "seqid": 54, "position": { - "x": 84.800003, - "y": -1.600000 + "x": 53.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -3326,8 +3326,8 @@ "id": "124", "seqid": 55, "position": { - "x": 86.400002, - "y": -1.600000 + "x": 54.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -3337,8 +3337,8 @@ "id": "125", "seqid": 56, "position": { - "x": 88.000000, - "y": -1.600000 + "x": 55.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -3348,8 +3348,8 @@ "id": "126", "seqid": 57, "position": { - "x": 89.599998, - "y": -1.600000 + "x": 56.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3359,8 +3359,8 @@ "id": "127", "seqid": 58, "position": { - "x": 91.200005, - "y": -1.600000 + "x": 57.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3370,8 +3370,8 @@ "id": "128", "seqid": 59, "position": { - "x": 92.800003, - "y": -1.600000 + "x": 58.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3381,8 +3381,8 @@ "id": "129", "seqid": 60, "position": { - "x": 94.400002, - "y": -1.600000 + "x": 59.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3392,8 +3392,8 @@ "id": "130", "seqid": 61, "position": { - "x": 96.000000, - "y": -1.600000 + "x": 60.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3403,8 +3403,8 @@ "id": "131", "seqid": 62, "position": { - "x": 97.599998, - "y": -1.600000 + "x": 61.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3414,8 +3414,8 @@ "id": "132", "seqid": 63, "position": { - "x": 99.200005, - "y": -1.600000 + "x": 62.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -3425,8 +3425,8 @@ "id": "133", "seqid": 64, "position": { - "x": 100.800003, - "y": -1.600000 + "x": 63.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -3436,8 +3436,8 @@ "id": "134", "seqid": 65, "position": { - "x": 102.400002, - "y": -1.600000 + "x": 64.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3447,8 +3447,8 @@ "id": "135", "seqid": 66, "position": { - "x": 104.000000, - "y": -1.600000 + "x": 65.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3458,8 +3458,8 @@ "id": "136", "seqid": 67, "position": { - "x": 105.599998, - "y": -1.600000 + "x": 66.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Threonine" @@ -3469,8 +3469,8 @@ "id": "137", "seqid": 68, "position": { - "x": 107.200005, - "y": -1.600000 + "x": 67.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cysteine" @@ -3480,8 +3480,8 @@ "id": "138", "seqid": 69, "position": { - "x": 108.800003, - "y": -1.600000 + "x": 68.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -3491,8 +3491,8 @@ "id": "139", "seqid": 70, "position": { - "x": 110.400002, - "y": -1.600000 + "x": 69.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" diff --git a/api/tests/integration/tests/formats/ref/conjugate.ket b/api/tests/integration/tests/formats/ref/conjugate.ket index 5b56dc5f98..52adce14b1 100644 --- a/api/tests/integration/tests/formats/ref/conjugate.ket +++ b/api/tests/integration/tests/formats/ref/conjugate.ket @@ -1667,7 +1667,7 @@ "seqid": 22, "position": { "x": 10.088197708129883, - "y": -12.818632125854493 + "y": -12.218631744384766 }, "alias": "G", "templateId": "Gua" @@ -1700,7 +1700,7 @@ "seqid": 20, "position": { "x": 7.537199974060059, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1722,7 +1722,7 @@ "seqid": 19, "position": { "x": 7.263199806213379, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -1744,7 +1744,7 @@ "seqid": 18, "position": { "x": 6.989200115203857, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1766,7 +1766,7 @@ "seqid": 17, "position": { "x": 6.715199947357178, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "T", "templateId": "Thy" @@ -1788,7 +1788,7 @@ "seqid": 16, "position": { "x": 6.441200256347656, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -1810,7 +1810,7 @@ "seqid": 15, "position": { "x": 6.167200088500977, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "A", "templateId": "Ade" @@ -1832,7 +1832,7 @@ "seqid": 21, "position": { "x": 7.948249816894531, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1854,7 +1854,7 @@ "seqid": 14, "position": { "x": 5.893150329589844, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1887,7 +1887,7 @@ "seqid": 12, "position": { "x": 5.345099925994873, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "A", "templateId": "Ade" @@ -1909,7 +1909,7 @@ "seqid": 11, "position": { "x": 4.934100151062012, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1920,7 +1920,7 @@ "seqid": 13, "position": { "x": 5.619100093841553, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1942,7 +1942,7 @@ "seqid": 10, "position": { "x": 4.523099899291992, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "T", "templateId": "Thy" @@ -1975,7 +1975,7 @@ "seqid": 9, "position": { "x": 4.249050140380859, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1997,7 +1997,7 @@ "seqid": 8, "position": { "x": 3.9749999046325685, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "A", "templateId": "Ade" @@ -2019,7 +2019,7 @@ "seqid": 7, "position": { "x": 3.7009999752044679, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "T", "templateId": "Thy" @@ -2041,7 +2041,7 @@ "seqid": 6, "position": { "x": 3.427000045776367, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -2063,7 +2063,7 @@ "seqid": 5, "position": { "x": 3.1529998779296877, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -2085,7 +2085,7 @@ "seqid": 4, "position": { "x": 2.879000186920166, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -2107,7 +2107,7 @@ "seqid": 3, "position": { "x": 2.604949951171875, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -2129,7 +2129,7 @@ "seqid": 2, "position": { "x": 2.330900192260742, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "T", "templateId": "Thy" diff --git a/api/tests/integration/tests/formats/ref/dna_acgtu.ket b/api/tests/integration/tests/formats/ref/dna_acgtu.ket index ac1f6ab3a9..9e91a7354f 100644 --- a/api/tests/integration/tests/formats/ref/dna_acgtu.ket +++ b/api/tests/integration/tests/formats/ref/dna_acgtu.ket @@ -230,7 +230,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -240,7 +240,7 @@ "id": "2", "seqid": 2, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -251,8 +251,8 @@ "id": "3", "seqid": 2, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -262,7 +262,7 @@ "id": "4", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -273,7 +273,7 @@ "id": "5", "seqid": 3, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -284,8 +284,8 @@ "id": "6", "seqid": 3, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -295,7 +295,7 @@ "id": "7", "seqid": 2, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -306,7 +306,7 @@ "id": "8", "seqid": 4, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "dR", @@ -317,8 +317,8 @@ "id": "9", "seqid": 4, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -328,7 +328,7 @@ "id": "10", "seqid": 3, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -339,7 +339,7 @@ "id": "11", "seqid": 5, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "dR", @@ -350,8 +350,8 @@ "id": "12", "seqid": 5, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -361,7 +361,7 @@ "id": "13", "seqid": 4, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/dna_mod.ket b/api/tests/integration/tests/formats/ref/dna_mod.ket index aa1a68f39d..c007360480 100644 --- a/api/tests/integration/tests/formats/ref/dna_mod.ket +++ b/api/tests/integration/tests/formats/ref/dna_mod.ket @@ -1038,8 +1038,8 @@ "id": "20", "seqid": 22, "position": { - "x": 9.82229995727539, - "y": -13.579000473022461 + "x": 9.222299575805664, + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -1049,7 +1049,7 @@ "id": "21", "seqid": 22, "position": { - "x": 9.82229995727539, + "x": 9.222299575805664, "y": -11.979000091552735 }, "alias": "dR", @@ -1061,7 +1061,7 @@ "seqid": 21, "position": { "x": 7.948249816894531, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1083,7 +1083,7 @@ "seqid": 20, "position": { "x": 7.537199974060059, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1104,8 +1104,8 @@ "id": "26", "seqid": 18, "position": { - "x": 8.452199935913086, - "y": -13.579000473022461 + "x": 7.852200031280518, + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1115,7 +1115,7 @@ "id": "27", "seqid": 18, "position": { - "x": 8.452199935913086, + "x": 7.852200031280518, "y": -11.979000091552735 }, "alias": "dR", @@ -1127,7 +1127,7 @@ "seqid": 17, "position": { "x": 6.715199947357178, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "T", "templateId": "Thy" @@ -1149,7 +1149,7 @@ "seqid": 16, "position": { "x": 6.441200256347656, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -1171,7 +1171,7 @@ "seqid": 15, "position": { "x": 6.167200088500977, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "A", "templateId": "Ade" @@ -1204,7 +1204,7 @@ "seqid": 14, "position": { "x": 5.893150329589844, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1226,7 +1226,7 @@ "seqid": 12, "position": { "x": 5.659220218658447, - "y": -13.406477928161621 + "y": -12.806477546691895 }, "alias": "A", "templateId": "Ade" @@ -1248,7 +1248,7 @@ "seqid": 11, "position": { "x": 4.934100151062012, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1269,8 +1269,8 @@ "id": "41", "seqid": 9, "position": { - "x": 5.711999893188477, - "y": -13.579000473022461 + "x": 5.111999988555908, + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1280,7 +1280,7 @@ "id": "42", "seqid": 9, "position": { - "x": 5.711999893188477, + "x": 5.111999988555908, "y": -11.979000091552735 }, "alias": "dR", @@ -1292,7 +1292,7 @@ "seqid": 8, "position": { "x": 3.9749999046325685, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "A", "templateId": "Ade" @@ -1313,8 +1313,8 @@ "id": "45", "seqid": 6, "position": { - "x": 4.889999866485596, - "y": -13.579000473022461 + "x": 4.289999961853027, + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -1324,7 +1324,7 @@ "id": "46", "seqid": 6, "position": { - "x": 4.889999866485596, + "x": 4.289999961853027, "y": -11.979000091552735 }, "alias": "dR", @@ -1336,7 +1336,7 @@ "seqid": 5, "position": { "x": 3.1529998779296877, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "C", "templateId": "Cyt" @@ -1358,7 +1358,7 @@ "seqid": 4, "position": { "x": 2.879000186920166, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -1380,7 +1380,7 @@ "seqid": 3, "position": { "x": 2.604949951171875, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "G", "templateId": "Gua" @@ -1402,7 +1402,7 @@ "seqid": 2, "position": { "x": 2.330900192260742, - "y": -13.579000473022461 + "y": -12.979000091552735 }, "alias": "T", "templateId": "Thy" diff --git a/api/tests/integration/tests/formats/ref/dna_variants.ket b/api/tests/integration/tests/formats/ref/dna_variants.ket index abbb9a57cf..a187e5da43 100644 --- a/api/tests/integration/tests/formats/ref/dna_variants.ket +++ b/api/tests/integration/tests/formats/ref/dna_variants.ket @@ -106,7 +106,7 @@ "id": "1", "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "seqid": 1, "templateId": "B" @@ -116,7 +116,7 @@ "id": "2", "seqid": 2, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -126,8 +126,8 @@ "type": "ambiguousMonomer", "id": "3", "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "seqid": 2, "templateId": "N" @@ -137,7 +137,7 @@ "id": "4", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/helm_annotations.ket b/api/tests/integration/tests/formats/ref/helm_annotations.ket index 8a341bce96..cf9d63b988 100644 --- a/api/tests/integration/tests/formats/ref/helm_annotations.ket +++ b/api/tests/integration/tests/formats/ref/helm_annotations.ket @@ -149,7 +149,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "hxy", "templateId": "hxy___Hexynyl alcohol" @@ -160,7 +160,7 @@ "seqid": 2, "position": { "x": 0.000000, - "y": -3.200000 + "y": -2.000000 }, "alias": "R", "templateId": "R___Ribose" @@ -171,7 +171,7 @@ "seqid": 3, "position": { "x": 0.000000, - "y": -4.800000 + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -181,8 +181,8 @@ "id": "3", "seqid": 4, "position": { - "x": 1.600000, - "y": -3.200000 + "x": 1.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -192,8 +192,8 @@ "id": "4", "seqid": 5, "position": { - "x": 3.200000, - "y": -3.200000 + "x": 2.000000, + "y": -2.000000 }, "alias": "R", "templateId": "R___Ribose" @@ -203,8 +203,8 @@ "id": "5", "seqid": 6, "position": { - "x": 3.200000, - "y": -4.800000 + "x": 2.000000, + "y": -3.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -214,8 +214,8 @@ "id": "6", "seqid": 7, "position": { - "x": 4.800000, - "y": -3.200000 + "x": 3.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -225,8 +225,8 @@ "id": "7", "seqid": 8, "position": { - "x": 6.400000, - "y": -3.200000 + "x": 4.000000, + "y": -2.000000 }, "alias": "R", "templateId": "R___Ribose" @@ -236,8 +236,8 @@ "id": "8", "seqid": 9, "position": { - "x": 6.400000, - "y": -4.800000 + "x": 4.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -247,8 +247,8 @@ "id": "9", "seqid": 10, "position": { - "x": 8.000000, - "y": -3.200000 + "x": 5.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" diff --git a/api/tests/integration/tests/formats/ref/helm_chem_peptide.ket b/api/tests/integration/tests/formats/ref/helm_chem_peptide.ket index e3369b0790..2f05eb9740 100644 --- a/api/tests/integration/tests/formats/ref/helm_chem_peptide.ket +++ b/api/tests/integration/tests/formats/ref/helm_chem_peptide.ket @@ -239,7 +239,7 @@ "seqid": 2, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "W", "templateId": "W___Tryptophan" @@ -249,8 +249,8 @@ "id": "2", "seqid": 3, "position": { - "x": 1.600000, - "y": -1.600000 + "x": 1.000000, + "y": -1.000000 }, "alias": "N", "templateId": "N___Asparagine" @@ -260,8 +260,8 @@ "id": "3", "seqid": 4, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -271,8 +271,8 @@ "id": "4", "seqid": 5, "position": { - "x": 4.800000, - "y": -1.600000 + "x": 3.000000, + "y": -1.000000 }, "alias": "Pen", "templateId": "Pen___penicillamine (3-mercaptovaline)" @@ -282,8 +282,8 @@ "id": "5", "seqid": 6, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -293,8 +293,8 @@ "id": "6", "seqid": 7, "position": { - "x": 8.000000, - "y": -1.600000 + "x": 5.000000, + "y": -1.000000 }, "alias": "Orn", "templateId": "Orn___L-ornithine" @@ -304,8 +304,8 @@ "id": "7", "seqid": 8, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -315,8 +315,8 @@ "id": "8", "seqid": 9, "position": { - "x": 11.200000, - "y": -1.600000 + "x": 7.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -326,8 +326,8 @@ "id": "9", "seqid": 10, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -337,8 +337,8 @@ "id": "10", "seqid": 11, "position": { - "x": 14.400001, - "y": -1.600000 + "x": 9.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -348,8 +348,8 @@ "id": "11", "seqid": 12, "position": { - "x": 16.000000, - "y": -1.600000 + "x": 10.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -359,8 +359,8 @@ "id": "12", "seqid": 13, "position": { - "x": 17.600000, - "y": -1.600000 + "x": 11.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Glycine" @@ -370,8 +370,8 @@ "id": "13", "seqid": 14, "position": { - "x": 19.200001, - "y": -1.600000 + "x": 12.000000, + "y": -1.000000 }, "alias": "Cap", "templateId": "Cap___gamma-amino-beta-hydroxycyclohexanepentanoic acid" diff --git a/api/tests/integration/tests/formats/ref/helm_chem_rna.ket b/api/tests/integration/tests/formats/ref/helm_chem_rna.ket index 955d5fa8d6..64045a2e95 100644 --- a/api/tests/integration/tests/formats/ref/helm_chem_rna.ket +++ b/api/tests/integration/tests/formats/ref/helm_chem_rna.ket @@ -81,7 +81,7 @@ "seqid": 2, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "R", "templateId": "R___Ribose" @@ -92,7 +92,7 @@ "seqid": 3, "position": { "x": 0.000000, - "y": -3.200000 + "y": -2.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -102,8 +102,8 @@ "id": "3", "seqid": 4, "position": { - "x": 1.600000, - "y": -1.600000 + "x": 1.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Phosphate" diff --git a/api/tests/integration/tests/formats/ref/helm_mixed_base.ket b/api/tests/integration/tests/formats/ref/helm_mixed_base.ket index 0c98429e9a..e2fb559903 100644 --- a/api/tests/integration/tests/formats/ref/helm_mixed_base.ket +++ b/api/tests/integration/tests/formats/ref/helm_mixed_base.ket @@ -188,7 +188,7 @@ "seqid": 2, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -198,7 +198,7 @@ "id": "2", "seqid": 3, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -209,7 +209,7 @@ "id": "3", "seqid": 4, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -219,8 +219,8 @@ "type": "ambiguousMonomer", "id": "4", "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "seqid": 5, "templateId": "R" @@ -230,7 +230,7 @@ "id": "5", "seqid": 6, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -241,7 +241,7 @@ "id": "6", "seqid": 7, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -252,8 +252,8 @@ "id": "7", "seqid": 8, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -263,7 +263,7 @@ "id": "8", "seqid": 9, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -274,7 +274,7 @@ "id": "9", "seqid": 10, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "dR", @@ -284,8 +284,8 @@ "type": "ambiguousMonomer", "id": "10", "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "seqid": 11, "templateId": "S" diff --git a/api/tests/integration/tests/formats/ref/helm_mixed_custom.ket b/api/tests/integration/tests/formats/ref/helm_mixed_custom.ket index 94be419c9d..27ef15cfa7 100644 --- a/api/tests/integration/tests/formats/ref/helm_mixed_custom.ket +++ b/api/tests/integration/tests/formats/ref/helm_mixed_custom.ket @@ -148,7 +148,7 @@ "id": "1", "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "seqid": 2, "templateId": "N0" @@ -158,7 +158,7 @@ "id": "2", "seqid": 3, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -169,7 +169,7 @@ "id": "3", "seqid": 4, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -179,8 +179,8 @@ "type": "ambiguousMonomer", "id": "4", "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "seqid": 5, "templateId": "N0" @@ -190,7 +190,7 @@ "id": "5", "seqid": 6, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -201,7 +201,7 @@ "id": "6", "seqid": 7, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -211,8 +211,8 @@ "type": "ambiguousMonomer", "id": "7", "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "seqid": 8, "templateId": "N" diff --git a/api/tests/integration/tests/formats/ref/helm_multi_char_rna.ket b/api/tests/integration/tests/formats/ref/helm_multi_char_rna.ket index 735af5a661..45a06de8eb 100644 --- a/api/tests/integration/tests/formats/ref/helm_multi_char_rna.ket +++ b/api/tests/integration/tests/formats/ref/helm_multi_char_rna.ket @@ -230,7 +230,7 @@ "seqid": 2, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -240,7 +240,7 @@ "id": "2", "seqid": 3, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -251,7 +251,7 @@ "id": "3", "seqid": 4, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "R", @@ -262,8 +262,8 @@ "id": "4", "seqid": 5, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -273,7 +273,7 @@ "id": "5", "seqid": 6, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -284,7 +284,7 @@ "id": "6", "seqid": 7, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "R", @@ -295,8 +295,8 @@ "id": "7", "seqid": 8, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -306,7 +306,7 @@ "id": "8", "seqid": 9, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -317,7 +317,7 @@ "id": "9", "seqid": 10, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "R", @@ -328,8 +328,8 @@ "id": "10", "seqid": 11, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -339,7 +339,7 @@ "id": "11", "seqid": 12, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "P", @@ -350,7 +350,7 @@ "id": "12", "seqid": 13, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "R", @@ -361,8 +361,8 @@ "id": "13", "seqid": 14, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "daA", "templateId": "daA___N,N-dimethyl-Adenine" diff --git a/api/tests/integration/tests/formats/ref/helm_peptide.ket b/api/tests/integration/tests/formats/ref/helm_peptide.ket index 1a18756554..9a04bf48df 100644 --- a/api/tests/integration/tests/formats/ref/helm_peptide.ket +++ b/api/tests/integration/tests/formats/ref/helm_peptide.ket @@ -63,7 +63,7 @@ "id": "1", "seqid": 2, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "meA", @@ -74,7 +74,7 @@ "id": "2", "seqid": 3, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "C", diff --git a/api/tests/integration/tests/formats/ref/helm_rna_without_base.ket b/api/tests/integration/tests/formats/ref/helm_rna_without_base.ket index c2cbad54a9..1e08aacf95 100644 --- a/api/tests/integration/tests/formats/ref/helm_rna_without_base.ket +++ b/api/tests/integration/tests/formats/ref/helm_rna_without_base.ket @@ -46,7 +46,7 @@ "id": "1", "seqid": 2, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/helm_simple_rna.ket b/api/tests/integration/tests/formats/ref/helm_simple_rna.ket index 1e38a13be9..2d53709939 100644 --- a/api/tests/integration/tests/formats/ref/helm_simple_rna.ket +++ b/api/tests/integration/tests/formats/ref/helm_simple_rna.ket @@ -230,7 +230,7 @@ "seqid": 2, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -240,7 +240,7 @@ "id": "2", "seqid": 3, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -251,7 +251,7 @@ "id": "3", "seqid": 4, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "R", @@ -262,8 +262,8 @@ "id": "4", "seqid": 5, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -273,7 +273,7 @@ "id": "5", "seqid": 6, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -284,7 +284,7 @@ "id": "6", "seqid": 7, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "R", @@ -295,8 +295,8 @@ "id": "7", "seqid": 8, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -306,7 +306,7 @@ "id": "8", "seqid": 9, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -317,7 +317,7 @@ "id": "9", "seqid": 10, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "R", @@ -328,8 +328,8 @@ "id": "10", "seqid": 11, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -339,7 +339,7 @@ "id": "11", "seqid": 12, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "P", @@ -350,7 +350,7 @@ "id": "12", "seqid": 13, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "R", @@ -361,8 +361,8 @@ "id": "13", "seqid": 14, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" diff --git a/api/tests/integration/tests/formats/ref/idt_32moera.ket b/api/tests/integration/tests/formats/ref/idt_32moera.ket index 5a257d648e..7950a6fa70 100644 --- a/api/tests/integration/tests/formats/ref/idt_32moera.ket +++ b/api/tests/integration/tests/formats/ref/idt_32moera.ket @@ -47,7 +47,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" diff --git a/api/tests/integration/tests/formats/ref/idt_52moera.ket b/api/tests/integration/tests/formats/ref/idt_52moera.ket index 3e3e9e36f7..ccb75cedc4 100644 --- a/api/tests/integration/tests/formats/ref/idt_52moera.ket +++ b/api/tests/integration/tests/formats/ref/idt_52moera.ket @@ -64,7 +64,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -74,7 +74,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/idt_52moera_32moera.ket b/api/tests/integration/tests/formats/ref/idt_52moera_32moera.ket index 4c0e605ca8..2005b51de8 100644 --- a/api/tests/integration/tests/formats/ref/idt_52moera_32moera.ket +++ b/api/tests/integration/tests/formats/ref/idt_52moera_32moera.ket @@ -92,7 +92,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -102,7 +102,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -113,7 +113,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "MOE", @@ -124,8 +124,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" diff --git a/api/tests/integration/tests/formats/ref/idt_52moera_i2moera.ket b/api/tests/integration/tests/formats/ref/idt_52moera_i2moera.ket index 1e34bc6d78..f0f48a3e88 100644 --- a/api/tests/integration/tests/formats/ref/idt_52moera_i2moera.ket +++ b/api/tests/integration/tests/formats/ref/idt_52moera_i2moera.ket @@ -106,7 +106,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -116,7 +116,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -127,7 +127,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "MOE", @@ -138,8 +138,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -149,7 +149,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/idt_52moera_sp.ket b/api/tests/integration/tests/formats/ref/idt_52moera_sp.ket index c747d51966..6751915cc1 100644 --- a/api/tests/integration/tests/formats/ref/idt_52moera_sp.ket +++ b/api/tests/integration/tests/formats/ref/idt_52moera_sp.ket @@ -64,7 +64,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -74,7 +74,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "sP", diff --git a/api/tests/integration/tests/formats/ref/idt_52moera_sp_32moera.ket b/api/tests/integration/tests/formats/ref/idt_52moera_sp_32moera.ket index 418f8d73d1..81cd0ec959 100644 --- a/api/tests/integration/tests/formats/ref/idt_52moera_sp_32moera.ket +++ b/api/tests/integration/tests/formats/ref/idt_52moera_sp_32moera.ket @@ -92,7 +92,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -102,7 +102,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "sP", @@ -113,7 +113,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "MOE", @@ -124,8 +124,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" diff --git a/api/tests/integration/tests/formats/ref/idt_52moera_sp_i2moera_sp.ket b/api/tests/integration/tests/formats/ref/idt_52moera_sp_i2moera_sp.ket index 54994238bd..ea3652a433 100644 --- a/api/tests/integration/tests/formats/ref/idt_52moera_sp_i2moera_sp.ket +++ b/api/tests/integration/tests/formats/ref/idt_52moera_sp_i2moera_sp.ket @@ -106,7 +106,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -116,7 +116,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "sP", @@ -127,7 +127,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "MOE", @@ -138,8 +138,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -149,7 +149,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "sP", diff --git a/api/tests/integration/tests/formats/ref/idt_52moera_with_3phos.ket b/api/tests/integration/tests/formats/ref/idt_52moera_with_3phos.ket index 8698ddc6fc..25892f0f08 100644 --- a/api/tests/integration/tests/formats/ref/idt_52moera_with_3phos.ket +++ b/api/tests/integration/tests/formats/ref/idt_52moera_with_3phos.ket @@ -78,7 +78,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -88,7 +88,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -99,7 +99,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/idt_bases.ket b/api/tests/integration/tests/formats/ref/idt_bases.ket index 7a20933016..e1172056bd 100644 --- a/api/tests/integration/tests/formats/ref/idt_bases.ket +++ b/api/tests/integration/tests/formats/ref/idt_bases.ket @@ -275,7 +275,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -285,7 +285,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -296,7 +296,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -307,8 +307,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -318,7 +318,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -329,7 +329,7 @@ "id": "6", "seqid": 2, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -340,8 +340,8 @@ "id": "7", "seqid": 2, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -351,7 +351,7 @@ "id": "8", "seqid": 2, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -362,7 +362,7 @@ "id": "9", "seqid": 3, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "dR", @@ -373,8 +373,8 @@ "id": "10", "seqid": 3, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -384,7 +384,7 @@ "id": "11", "seqid": 3, "position": { - "x": 11.200001, + "x": 7.000000, "y": -0.000000 }, "alias": "P", @@ -395,7 +395,7 @@ "id": "12", "seqid": 4, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "dR", @@ -406,8 +406,8 @@ "id": "13", "seqid": 4, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -417,7 +417,7 @@ "id": "14", "seqid": 4, "position": { - "x": 14.400001, + "x": 9.000000, "y": -0.000000 }, "alias": "P", @@ -428,7 +428,7 @@ "id": "15", "seqid": 5, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "dR", @@ -439,8 +439,8 @@ "id": "16", "seqid": 5, "position": { - "x": 16.000000, - "y": -1.600000 + "x": 10.000000, + "y": -1.000000 }, "alias": "In", "templateId": "In___Inosine" diff --git a/api/tests/integration/tests/formats/ref/idt_i2moera.ket b/api/tests/integration/tests/formats/ref/idt_i2moera.ket index 3e3e9e36f7..ccb75cedc4 100644 --- a/api/tests/integration/tests/formats/ref/idt_i2moera.ket +++ b/api/tests/integration/tests/formats/ref/idt_i2moera.ket @@ -64,7 +64,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -74,7 +74,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/idt_i2moera_32moera.ket b/api/tests/integration/tests/formats/ref/idt_i2moera_32moera.ket index 4c0e605ca8..2005b51de8 100644 --- a/api/tests/integration/tests/formats/ref/idt_i2moera_32moera.ket +++ b/api/tests/integration/tests/formats/ref/idt_i2moera_32moera.ket @@ -92,7 +92,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -102,7 +102,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -113,7 +113,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "MOE", @@ -124,8 +124,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" diff --git a/api/tests/integration/tests/formats/ref/idt_i2moera_sp.ket b/api/tests/integration/tests/formats/ref/idt_i2moera_sp.ket index c747d51966..6751915cc1 100644 --- a/api/tests/integration/tests/formats/ref/idt_i2moera_sp.ket +++ b/api/tests/integration/tests/formats/ref/idt_i2moera_sp.ket @@ -64,7 +64,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -74,7 +74,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "sP", diff --git a/api/tests/integration/tests/formats/ref/idt_i2moera_sp_32moera.ket b/api/tests/integration/tests/formats/ref/idt_i2moera_sp_32moera.ket index 418f8d73d1..81cd0ec959 100644 --- a/api/tests/integration/tests/formats/ref/idt_i2moera_sp_32moera.ket +++ b/api/tests/integration/tests/formats/ref/idt_i2moera_sp_32moera.ket @@ -92,7 +92,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -102,7 +102,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "sP", @@ -113,7 +113,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "MOE", @@ -124,8 +124,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" diff --git a/api/tests/integration/tests/formats/ref/idt_i2moera_t.ket b/api/tests/integration/tests/formats/ref/idt_i2moera_t.ket index 561b74e9cd..879254e643 100644 --- a/api/tests/integration/tests/formats/ref/idt_i2moera_t.ket +++ b/api/tests/integration/tests/formats/ref/idt_i2moera_t.ket @@ -98,7 +98,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -108,7 +108,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -119,7 +119,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -130,8 +130,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" diff --git a/api/tests/integration/tests/formats/ref/idt_many_molecules.ket b/api/tests/integration/tests/formats/ref/idt_many_molecules.ket index 942c295cc9..a728fd3eb2 100644 --- a/api/tests/integration/tests/formats/ref/idt_many_molecules.ket +++ b/api/tests/integration/tests/formats/ref/idt_many_molecules.ket @@ -584,7 +584,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -594,7 +594,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -605,7 +605,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -616,8 +616,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -627,7 +627,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -638,7 +638,7 @@ "id": "6", "seqid": 2, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -649,8 +649,8 @@ "id": "7", "seqid": 2, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -660,7 +660,7 @@ "id": "8", "seqid": 2, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -671,7 +671,7 @@ "id": "9", "seqid": 3, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "dR", @@ -682,8 +682,8 @@ "id": "10", "seqid": 3, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -694,7 +694,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -3.200000 + "y": -2.000000 }, "alias": "MOE", "templateId": "MOE___2'-O-Methoxyethyl ribose" @@ -705,7 +705,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -4.800000 + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -715,8 +715,8 @@ "id": "13", "seqid": 0, "position": { - "x": 1.600000, - "y": -3.200000 + "x": 1.000000, + "y": -2.000000 }, "alias": "sP", "templateId": "sP___Phosporothioate" @@ -726,8 +726,8 @@ "id": "14", "seqid": 1, "position": { - "x": 3.200000, - "y": -3.200000 + "x": 2.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -737,8 +737,8 @@ "id": "15", "seqid": 1, "position": { - "x": 3.200000, - "y": -4.800000 + "x": 2.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -748,8 +748,8 @@ "id": "16", "seqid": 1, "position": { - "x": 4.800000, - "y": -3.200000 + "x": 3.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -759,8 +759,8 @@ "id": "17", "seqid": 2, "position": { - "x": 6.400000, - "y": -3.200000 + "x": 4.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -770,8 +770,8 @@ "id": "18", "seqid": 2, "position": { - "x": 6.400000, - "y": -4.800000 + "x": 4.000000, + "y": -3.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -781,8 +781,8 @@ "id": "19", "seqid": 2, "position": { - "x": 8.000000, - "y": -3.200000 + "x": 5.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -793,7 +793,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -6.400000 + "y": -4.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -804,7 +804,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -8.000000 + "y": -5.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -814,8 +814,8 @@ "id": "22", "seqid": 0, "position": { - "x": 1.600000, - "y": -6.400000 + "x": 1.000000, + "y": -4.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -825,8 +825,8 @@ "id": "23", "seqid": 1, "position": { - "x": 3.200000, - "y": -6.400000 + "x": 2.000000, + "y": -4.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -836,8 +836,8 @@ "id": "24", "seqid": 1, "position": { - "x": 3.200000, - "y": -8.000000 + "x": 2.000000, + "y": -5.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -847,8 +847,8 @@ "id": "25", "seqid": 1, "position": { - "x": 4.800000, - "y": -6.400000 + "x": 3.000000, + "y": -4.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -858,8 +858,8 @@ "id": "26", "seqid": 2, "position": { - "x": 6.400000, - "y": -6.400000 + "x": 4.000000, + "y": -4.000000 }, "alias": "MOE", "templateId": "MOE___2'-O-Methoxyethyl ribose" @@ -869,8 +869,8 @@ "id": "27", "seqid": 2, "position": { - "x": 6.400000, - "y": -8.000000 + "x": 4.000000, + "y": -5.000000 }, "alias": "5meC", "templateId": "5meC___5-methyl-cytidine" @@ -880,8 +880,8 @@ "id": "28", "seqid": 2, "position": { - "x": 8.000000, - "y": -6.400000 + "x": 5.000000, + "y": -4.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -891,8 +891,8 @@ "id": "29", "seqid": 3, "position": { - "x": 9.600000, - "y": -6.400000 + "x": 6.000000, + "y": -4.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -903,7 +903,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -9.600000 + "y": -6.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -914,7 +914,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -11.200001 + "y": -7.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -924,8 +924,8 @@ "id": "32", "seqid": 0, "position": { - "x": 1.600000, - "y": -9.600000 + "x": 1.000000, + "y": -6.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -935,8 +935,8 @@ "id": "33", "seqid": 1, "position": { - "x": 3.200000, - "y": -9.600000 + "x": 2.000000, + "y": -6.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -946,8 +946,8 @@ "id": "34", "seqid": 1, "position": { - "x": 3.200000, - "y": -11.200001 + "x": 2.000000, + "y": -7.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -957,8 +957,8 @@ "id": "35", "seqid": 1, "position": { - "x": 4.800000, - "y": -9.600000 + "x": 3.000000, + "y": -6.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -968,8 +968,8 @@ "id": "36", "seqid": 2, "position": { - "x": 6.400000, - "y": -9.600000 + "x": 4.000000, + "y": -6.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -979,8 +979,8 @@ "id": "37", "seqid": 2, "position": { - "x": 6.400000, - "y": -11.200001 + "x": 4.000000, + "y": -7.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -990,8 +990,8 @@ "id": "38", "seqid": 2, "position": { - "x": 8.000000, - "y": -9.600000 + "x": 5.000000, + "y": -6.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -1001,8 +1001,8 @@ "id": "39", "seqid": 3, "position": { - "x": 9.600000, - "y": -9.600000 + "x": 6.000000, + "y": -6.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -1012,8 +1012,8 @@ "id": "40", "seqid": 3, "position": { - "x": 9.600000, - "y": -11.200001 + "x": 6.000000, + "y": -7.000000 }, "alias": "G", "templateId": "G___Guanine" diff --git a/api/tests/integration/tests/formats/ref/idt_mixed.ket b/api/tests/integration/tests/formats/ref/idt_mixed.ket index d0cf534bbd..fe0153d030 100644 --- a/api/tests/integration/tests/formats/ref/idt_mixed.ket +++ b/api/tests/integration/tests/formats/ref/idt_mixed.ket @@ -173,7 +173,7 @@ "id": "1", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "LR", @@ -184,8 +184,8 @@ "id": "2", "seqid": 1, "position": { - "x": 1.600000, - "y": -1.600000 + "x": 1.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -195,7 +195,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "sP", @@ -206,7 +206,7 @@ "id": "4", "seqid": 2, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "MOE", @@ -217,8 +217,8 @@ "id": "5", "seqid": 2, "position": { - "x": 4.800000, - "y": -1.600000 + "x": 3.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -228,7 +228,7 @@ "id": "6", "seqid": 2, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "sP", @@ -239,7 +239,7 @@ "id": "7", "seqid": 3, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "R", @@ -250,8 +250,8 @@ "id": "8", "seqid": 3, "position": { - "x": 8.000000, - "y": -1.600000 + "x": 5.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -261,7 +261,7 @@ "id": "9", "seqid": 3, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/idt_mixed_custom.ket b/api/tests/integration/tests/formats/ref/idt_mixed_custom.ket index 76703888d3..36ea8966e9 100644 --- a/api/tests/integration/tests/formats/ref/idt_mixed_custom.ket +++ b/api/tests/integration/tests/formats/ref/idt_mixed_custom.ket @@ -148,7 +148,7 @@ "id": "1", "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "seqid": 0, "templateId": "(N1)" @@ -158,7 +158,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -169,7 +169,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -179,8 +179,8 @@ "type": "ambiguousMonomer", "id": "4", "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "seqid": 1, "templateId": "(N1)" @@ -190,7 +190,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -201,7 +201,7 @@ "id": "6", "seqid": 2, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -211,8 +211,8 @@ "type": "ambiguousMonomer", "id": "7", "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "seqid": 2, "templateId": "N" diff --git a/api/tests/integration/tests/formats/ref/idt_mixed_std.ket b/api/tests/integration/tests/formats/ref/idt_mixed_std.ket index 8fb4b578ab..4e61e67928 100644 --- a/api/tests/integration/tests/formats/ref/idt_mixed_std.ket +++ b/api/tests/integration/tests/formats/ref/idt_mixed_std.ket @@ -188,7 +188,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -198,7 +198,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -209,7 +209,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -219,8 +219,8 @@ "type": "ambiguousMonomer", "id": "4", "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "seqid": 1, "templateId": "R" @@ -230,7 +230,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -241,7 +241,7 @@ "id": "6", "seqid": 2, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -252,8 +252,8 @@ "id": "7", "seqid": 2, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -263,7 +263,7 @@ "id": "8", "seqid": 2, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -274,7 +274,7 @@ "id": "9", "seqid": 3, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "dR", @@ -284,8 +284,8 @@ "type": "ambiguousMonomer", "id": "10", "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "seqid": 3, "templateId": "S" diff --git a/api/tests/integration/tests/formats/ref/idt_mod_phosphates.ket b/api/tests/integration/tests/formats/ref/idt_mod_phosphates.ket index ab08b2b7d1..e7bf9a0d9e 100644 --- a/api/tests/integration/tests/formats/ref/idt_mod_phosphates.ket +++ b/api/tests/integration/tests/formats/ref/idt_mod_phosphates.ket @@ -91,7 +91,7 @@ "id": "1", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "MOE", @@ -102,8 +102,8 @@ "id": "2", "seqid": 1, "position": { - "x": 1.600000, - "y": -1.600000 + "x": 1.000000, + "y": -1.000000 }, "alias": "5meC", "templateId": "5meC___5-methyl-cytidine" @@ -113,7 +113,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "P", @@ -124,7 +124,7 @@ "id": "4", "seqid": 2, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/idt_modifications.ket b/api/tests/integration/tests/formats/ref/idt_modifications.ket index e0f1c6b198..59b45dd7e9 100644 --- a/api/tests/integration/tests/formats/ref/idt_modifications.ket +++ b/api/tests/integration/tests/formats/ref/idt_modifications.ket @@ -137,7 +137,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -147,7 +147,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "sP", @@ -158,7 +158,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "MOE", @@ -169,8 +169,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -180,7 +180,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -191,7 +191,7 @@ "id": "6", "seqid": 2, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "MOE", @@ -202,8 +202,8 @@ "id": "7", "seqid": 2, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" diff --git a/api/tests/integration/tests/formats/ref/idt_prefix_suffix.ket b/api/tests/integration/tests/formats/ref/idt_prefix_suffix.ket index 2e0dd78e89..36c6060480 100644 --- a/api/tests/integration/tests/formats/ref/idt_prefix_suffix.ket +++ b/api/tests/integration/tests/formats/ref/idt_prefix_suffix.ket @@ -329,7 +329,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -339,7 +339,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "sP", @@ -350,7 +350,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "R", @@ -361,8 +361,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -372,7 +372,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "sP", @@ -383,7 +383,7 @@ "id": "6", "seqid": 2, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "LR", @@ -394,8 +394,8 @@ "id": "7", "seqid": 2, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -405,7 +405,7 @@ "id": "8", "seqid": 2, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "sP", @@ -416,7 +416,7 @@ "id": "9", "seqid": 3, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "dR", @@ -427,8 +427,8 @@ "id": "10", "seqid": 3, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -438,7 +438,7 @@ "id": "11", "seqid": 3, "position": { - "x": 11.200001, + "x": 7.000000, "y": -0.000000 }, "alias": "sP", @@ -449,7 +449,7 @@ "id": "12", "seqid": 4, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "LR", @@ -460,8 +460,8 @@ "id": "13", "seqid": 4, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -471,7 +471,7 @@ "id": "14", "seqid": 4, "position": { - "x": 14.400001, + "x": 9.000000, "y": -0.000000 }, "alias": "P", @@ -482,7 +482,7 @@ "id": "15", "seqid": 5, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "R", @@ -493,8 +493,8 @@ "id": "16", "seqid": 5, "position": { - "x": 16.000000, - "y": -1.600000 + "x": 10.000000, + "y": -1.000000 }, "alias": "In", "templateId": "In___Inosine" @@ -504,7 +504,7 @@ "id": "17", "seqid": 5, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "P", @@ -515,7 +515,7 @@ "id": "18", "seqid": 6, "position": { - "x": 19.200001, + "x": 12.000000, "y": -0.000000 }, "alias": "mR", @@ -526,8 +526,8 @@ "id": "19", "seqid": 6, "position": { - "x": 19.200001, - "y": -1.600000 + "x": 12.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" diff --git a/api/tests/integration/tests/formats/ref/idt_single_nucleoside.ket b/api/tests/integration/tests/formats/ref/idt_single_nucleoside.ket index 1a4d6dd2bc..1dfc487465 100644 --- a/api/tests/integration/tests/formats/ref/idt_single_nucleoside.ket +++ b/api/tests/integration/tests/formats/ref/idt_single_nucleoside.ket @@ -47,7 +47,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" diff --git a/api/tests/integration/tests/formats/ref/idt_std_phosphates.ket b/api/tests/integration/tests/formats/ref/idt_std_phosphates.ket index 4e4d6990cf..0a4c001d24 100644 --- a/api/tests/integration/tests/formats/ref/idt_std_phosphates.ket +++ b/api/tests/integration/tests/formats/ref/idt_std_phosphates.ket @@ -167,7 +167,7 @@ "id": "1", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "dR", @@ -178,8 +178,8 @@ "id": "2", "seqid": 1, "position": { - "x": 1.600000, - "y": -1.600000 + "x": 1.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -189,7 +189,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "P", @@ -200,7 +200,7 @@ "id": "4", "seqid": 2, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "dR", @@ -211,8 +211,8 @@ "id": "5", "seqid": 2, "position": { - "x": 4.800000, - "y": -1.600000 + "x": 3.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -222,7 +222,7 @@ "id": "6", "seqid": 2, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "P", @@ -233,7 +233,7 @@ "id": "7", "seqid": 3, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "dR", @@ -244,8 +244,8 @@ "id": "8", "seqid": 3, "position": { - "x": 8.000000, - "y": -1.600000 + "x": 5.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -255,7 +255,7 @@ "id": "9", "seqid": 3, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/idt_t_i2moera.ket b/api/tests/integration/tests/formats/ref/idt_t_i2moera.ket index 8ad457e990..c61170c128 100644 --- a/api/tests/integration/tests/formats/ref/idt_t_i2moera.ket +++ b/api/tests/integration/tests/formats/ref/idt_t_i2moera.ket @@ -112,7 +112,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -122,7 +122,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -133,7 +133,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "MOE", @@ -144,8 +144,8 @@ "id": "4", "seqid": 1, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -155,7 +155,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/idt_unresolved.ket b/api/tests/integration/tests/formats/ref/idt_unresolved.ket index 48e037e0bc..5eac1c04d2 100644 --- a/api/tests/integration/tests/formats/ref/idt_unresolved.ket +++ b/api/tests/integration/tests/formats/ref/idt_unresolved.ket @@ -46,7 +46,7 @@ "id": "1", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "unr2", diff --git a/api/tests/integration/tests/formats/ref/idt_unresolved_many.ket b/api/tests/integration/tests/formats/ref/idt_unresolved_many.ket index 5801d07455..bca41dd547 100644 --- a/api/tests/integration/tests/formats/ref/idt_unresolved_many.ket +++ b/api/tests/integration/tests/formats/ref/idt_unresolved_many.ket @@ -409,7 +409,7 @@ "id": "1", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "dR", @@ -420,8 +420,8 @@ "id": "2", "seqid": 1, "position": { - "x": 1.600000, - "y": -1.600000 + "x": 1.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -431,7 +431,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "P", @@ -442,7 +442,7 @@ "id": "4", "seqid": 2, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "unr1", @@ -453,7 +453,7 @@ "id": "5", "seqid": 3, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -464,8 +464,8 @@ "id": "6", "seqid": 3, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -475,7 +475,7 @@ "id": "7", "seqid": 3, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -486,7 +486,7 @@ "id": "8", "seqid": 4, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "unr2", @@ -497,7 +497,7 @@ "id": "9", "seqid": 5, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "dR", @@ -508,8 +508,8 @@ "id": "10", "seqid": 5, "position": { - "x": 11.200000, - "y": -1.600000 + "x": 7.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -519,7 +519,7 @@ "id": "11", "seqid": 5, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "P", @@ -530,7 +530,7 @@ "id": "12", "seqid": 6, "position": { - "x": 14.400001, + "x": 9.000000, "y": -0.000000 }, "alias": "dR", @@ -541,8 +541,8 @@ "id": "13", "seqid": 6, "position": { - "x": 14.400001, - "y": -1.600000 + "x": 9.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -552,7 +552,7 @@ "id": "14", "seqid": 6, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "P", @@ -563,7 +563,7 @@ "id": "15", "seqid": 7, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "dR", @@ -574,8 +574,8 @@ "id": "16", "seqid": 7, "position": { - "x": 17.600000, - "y": -1.600000 + "x": 11.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -585,7 +585,7 @@ "id": "17", "seqid": 7, "position": { - "x": 19.200001, + "x": 12.000000, "y": -0.000000 }, "alias": "P", @@ -596,7 +596,7 @@ "id": "18", "seqid": 8, "position": { - "x": 20.800001, + "x": 13.000000, "y": -0.000000 }, "alias": "dR", @@ -607,8 +607,8 @@ "id": "19", "seqid": 8, "position": { - "x": 20.800001, - "y": -1.600000 + "x": 13.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -618,7 +618,7 @@ "id": "20", "seqid": 8, "position": { - "x": 22.400002, + "x": 14.000000, "y": -0.000000 }, "alias": "P", @@ -629,7 +629,7 @@ "id": "21", "seqid": 9, "position": { - "x": 24.000000, + "x": 15.000000, "y": -0.000000 }, "alias": "unr3", @@ -640,7 +640,7 @@ "id": "22", "seqid": 10, "position": { - "x": 25.600000, + "x": 16.000000, "y": -0.000000 }, "alias": "dR", @@ -651,8 +651,8 @@ "id": "23", "seqid": 10, "position": { - "x": 25.600000, - "y": -1.600000 + "x": 16.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -662,7 +662,7 @@ "id": "24", "seqid": 10, "position": { - "x": 27.200001, + "x": 17.000000, "y": -0.000000 }, "alias": "P", @@ -673,7 +673,7 @@ "id": "25", "seqid": 11, "position": { - "x": 28.800001, + "x": 18.000000, "y": -0.000000 }, "alias": "unr4", diff --git a/api/tests/integration/tests/formats/ref/idt_unsplit.ket b/api/tests/integration/tests/formats/ref/idt_unsplit.ket index 99095035c7..a93464d4bd 100644 --- a/api/tests/integration/tests/formats/ref/idt_unsplit.ket +++ b/api/tests/integration/tests/formats/ref/idt_unsplit.ket @@ -703,4 +703,4 @@ } ] } -} \ No newline at end of file +} diff --git a/api/tests/integration/tests/formats/ref/multiseq.ket b/api/tests/integration/tests/formats/ref/multiseq.ket index 30c1594f3d..de7b8081c6 100644 --- a/api/tests/integration/tests/formats/ref/multiseq.ket +++ b/api/tests/integration/tests/formats/ref/multiseq.ket @@ -5872,7 +5872,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5882,7 +5882,7 @@ "id": "2", "seqid": 2, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -5893,8 +5893,8 @@ "id": "3", "seqid": 2, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5904,7 +5904,7 @@ "id": "4", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -5915,7 +5915,7 @@ "id": "5", "seqid": 3, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -5926,8 +5926,8 @@ "id": "6", "seqid": 3, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -5937,7 +5937,7 @@ "id": "7", "seqid": 2, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -5948,7 +5948,7 @@ "id": "8", "seqid": 4, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "dR", @@ -5959,8 +5959,8 @@ "id": "9", "seqid": 4, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5970,7 +5970,7 @@ "id": "10", "seqid": 3, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -5981,7 +5981,7 @@ "id": "11", "seqid": 5, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "dR", @@ -5992,8 +5992,8 @@ "id": "12", "seqid": 5, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6003,7 +6003,7 @@ "id": "13", "seqid": 4, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "P", @@ -6014,7 +6014,7 @@ "id": "14", "seqid": 6, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "dR", @@ -6025,8 +6025,8 @@ "id": "15", "seqid": 6, "position": { - "x": 16.000000, - "y": -1.600000 + "x": 10.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6036,7 +6036,7 @@ "id": "16", "seqid": 5, "position": { - "x": 14.400000, + "x": 9.000000, "y": -0.000000 }, "alias": "P", @@ -6047,7 +6047,7 @@ "id": "17", "seqid": 7, "position": { - "x": 19.200001, + "x": 12.000000, "y": -0.000000 }, "alias": "dR", @@ -6058,8 +6058,8 @@ "id": "18", "seqid": 7, "position": { - "x": 19.200001, - "y": -1.600000 + "x": 12.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6069,7 +6069,7 @@ "id": "19", "seqid": 6, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "P", @@ -6080,7 +6080,7 @@ "id": "20", "seqid": 8, "position": { - "x": 22.400000, + "x": 14.000000, "y": -0.000000 }, "alias": "dR", @@ -6091,8 +6091,8 @@ "id": "21", "seqid": 8, "position": { - "x": 22.400000, - "y": -1.600000 + "x": 14.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6102,7 +6102,7 @@ "id": "22", "seqid": 7, "position": { - "x": 20.799999, + "x": 13.000000, "y": -0.000000 }, "alias": "P", @@ -6113,7 +6113,7 @@ "id": "23", "seqid": 9, "position": { - "x": 25.600000, + "x": 16.000000, "y": -0.000000 }, "alias": "dR", @@ -6124,8 +6124,8 @@ "id": "24", "seqid": 9, "position": { - "x": 25.600000, - "y": -1.600000 + "x": 16.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6135,7 +6135,7 @@ "id": "25", "seqid": 8, "position": { - "x": 24.000000, + "x": 15.000000, "y": -0.000000 }, "alias": "P", @@ -6146,7 +6146,7 @@ "id": "26", "seqid": 10, "position": { - "x": 28.800001, + "x": 18.000000, "y": -0.000000 }, "alias": "dR", @@ -6157,8 +6157,8 @@ "id": "27", "seqid": 10, "position": { - "x": 28.800001, - "y": -1.600000 + "x": 18.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6168,7 +6168,7 @@ "id": "28", "seqid": 9, "position": { - "x": 27.200001, + "x": 17.000000, "y": -0.000000 }, "alias": "P", @@ -6179,7 +6179,7 @@ "id": "29", "seqid": 11, "position": { - "x": 32.000000, + "x": 20.000000, "y": -0.000000 }, "alias": "dR", @@ -6190,8 +6190,8 @@ "id": "30", "seqid": 11, "position": { - "x": 32.000000, - "y": -1.600000 + "x": 20.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6201,7 +6201,7 @@ "id": "31", "seqid": 10, "position": { - "x": 30.400000, + "x": 19.000000, "y": -0.000000 }, "alias": "P", @@ -6212,7 +6212,7 @@ "id": "32", "seqid": 12, "position": { - "x": 35.200001, + "x": 22.000000, "y": -0.000000 }, "alias": "dR", @@ -6223,8 +6223,8 @@ "id": "33", "seqid": 12, "position": { - "x": 35.200001, - "y": -1.600000 + "x": 22.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6234,7 +6234,7 @@ "id": "34", "seqid": 11, "position": { - "x": 33.600002, + "x": 21.000000, "y": -0.000000 }, "alias": "P", @@ -6245,7 +6245,7 @@ "id": "35", "seqid": 13, "position": { - "x": 38.400002, + "x": 24.000000, "y": -0.000000 }, "alias": "dR", @@ -6256,8 +6256,8 @@ "id": "36", "seqid": 13, "position": { - "x": 38.400002, - "y": -1.600000 + "x": 24.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6267,7 +6267,7 @@ "id": "37", "seqid": 12, "position": { - "x": 36.800003, + "x": 23.000000, "y": -0.000000 }, "alias": "P", @@ -6278,7 +6278,7 @@ "id": "38", "seqid": 14, "position": { - "x": 41.600002, + "x": 26.000000, "y": -0.000000 }, "alias": "dR", @@ -6289,8 +6289,8 @@ "id": "39", "seqid": 14, "position": { - "x": 41.600002, - "y": -1.600000 + "x": 26.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6300,7 +6300,7 @@ "id": "40", "seqid": 13, "position": { - "x": 40.000004, + "x": 25.000000, "y": -0.000000 }, "alias": "P", @@ -6311,7 +6311,7 @@ "id": "41", "seqid": 15, "position": { - "x": 44.799999, + "x": 28.000000, "y": -0.000000 }, "alias": "dR", @@ -6322,8 +6322,8 @@ "id": "42", "seqid": 15, "position": { - "x": 44.799999, - "y": -1.600000 + "x": 28.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6333,7 +6333,7 @@ "id": "43", "seqid": 14, "position": { - "x": 43.200001, + "x": 27.000000, "y": -0.000000 }, "alias": "P", @@ -6344,7 +6344,7 @@ "id": "44", "seqid": 16, "position": { - "x": 48.000000, + "x": 30.000000, "y": -0.000000 }, "alias": "dR", @@ -6355,8 +6355,8 @@ "id": "45", "seqid": 16, "position": { - "x": 48.000000, - "y": -1.600000 + "x": 30.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6366,7 +6366,7 @@ "id": "46", "seqid": 15, "position": { - "x": 46.400002, + "x": 29.000000, "y": -0.000000 }, "alias": "P", @@ -6377,7 +6377,7 @@ "id": "47", "seqid": 17, "position": { - "x": 51.200001, + "x": 32.000000, "y": -0.000000 }, "alias": "dR", @@ -6388,8 +6388,8 @@ "id": "48", "seqid": 17, "position": { - "x": 51.200001, - "y": -1.600000 + "x": 32.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6399,7 +6399,7 @@ "id": "49", "seqid": 16, "position": { - "x": 49.600002, + "x": 31.000000, "y": -0.000000 }, "alias": "P", @@ -6410,7 +6410,7 @@ "id": "50", "seqid": 18, "position": { - "x": 54.400002, + "x": 34.000000, "y": -0.000000 }, "alias": "dR", @@ -6421,8 +6421,8 @@ "id": "51", "seqid": 18, "position": { - "x": 54.400002, - "y": -1.600000 + "x": 34.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6432,7 +6432,7 @@ "id": "52", "seqid": 17, "position": { - "x": 52.800003, + "x": 33.000000, "y": -0.000000 }, "alias": "P", @@ -6443,7 +6443,7 @@ "id": "53", "seqid": 19, "position": { - "x": 57.600002, + "x": 36.000000, "y": -0.000000 }, "alias": "dR", @@ -6454,8 +6454,8 @@ "id": "54", "seqid": 19, "position": { - "x": 57.600002, - "y": -1.600000 + "x": 36.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6465,7 +6465,7 @@ "id": "55", "seqid": 18, "position": { - "x": 56.000004, + "x": 35.000000, "y": -0.000000 }, "alias": "P", @@ -6476,7 +6476,7 @@ "id": "56", "seqid": 20, "position": { - "x": 60.799999, + "x": 38.000000, "y": -0.000000 }, "alias": "dR", @@ -6487,8 +6487,8 @@ "id": "57", "seqid": 20, "position": { - "x": 60.799999, - "y": -1.600000 + "x": 38.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6498,7 +6498,7 @@ "id": "58", "seqid": 19, "position": { - "x": 59.200001, + "x": 37.000000, "y": -0.000000 }, "alias": "P", @@ -6509,7 +6509,7 @@ "id": "59", "seqid": 21, "position": { - "x": 64.000000, + "x": 40.000000, "y": -0.000000 }, "alias": "dR", @@ -6520,8 +6520,8 @@ "id": "60", "seqid": 21, "position": { - "x": 64.000000, - "y": -1.600000 + "x": 40.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6531,7 +6531,7 @@ "id": "61", "seqid": 20, "position": { - "x": 62.400002, + "x": 39.000000, "y": -0.000000 }, "alias": "P", @@ -6542,7 +6542,7 @@ "id": "62", "seqid": 22, "position": { - "x": 67.200005, + "x": 42.000000, "y": -0.000000 }, "alias": "dR", @@ -6553,8 +6553,8 @@ "id": "63", "seqid": 22, "position": { - "x": 67.200005, - "y": -1.600000 + "x": 42.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6564,7 +6564,7 @@ "id": "64", "seqid": 21, "position": { - "x": 65.600006, + "x": 41.000000, "y": -0.000000 }, "alias": "P", @@ -6575,7 +6575,7 @@ "id": "65", "seqid": 23, "position": { - "x": 70.400002, + "x": 44.000000, "y": -0.000000 }, "alias": "dR", @@ -6586,8 +6586,8 @@ "id": "66", "seqid": 23, "position": { - "x": 70.400002, - "y": -1.600000 + "x": 44.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6597,7 +6597,7 @@ "id": "67", "seqid": 22, "position": { - "x": 68.800003, + "x": 43.000000, "y": -0.000000 }, "alias": "P", @@ -6608,7 +6608,7 @@ "id": "68", "seqid": 24, "position": { - "x": 73.599998, + "x": 46.000000, "y": -0.000000 }, "alias": "dR", @@ -6619,8 +6619,8 @@ "id": "69", "seqid": 24, "position": { - "x": 73.599998, - "y": -1.600000 + "x": 46.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6630,7 +6630,7 @@ "id": "70", "seqid": 23, "position": { - "x": 72.000000, + "x": 45.000000, "y": -0.000000 }, "alias": "P", @@ -6641,7 +6641,7 @@ "id": "71", "seqid": 25, "position": { - "x": 76.800003, + "x": 48.000000, "y": -0.000000 }, "alias": "dR", @@ -6652,8 +6652,8 @@ "id": "72", "seqid": 25, "position": { - "x": 76.800003, - "y": -1.600000 + "x": 48.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6663,7 +6663,7 @@ "id": "73", "seqid": 24, "position": { - "x": 75.200005, + "x": 47.000000, "y": -0.000000 }, "alias": "P", @@ -6674,7 +6674,7 @@ "id": "74", "seqid": 26, "position": { - "x": 80.000000, + "x": 50.000000, "y": -0.000000 }, "alias": "dR", @@ -6685,8 +6685,8 @@ "id": "75", "seqid": 26, "position": { - "x": 80.000000, - "y": -1.600000 + "x": 50.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6696,7 +6696,7 @@ "id": "76", "seqid": 25, "position": { - "x": 78.400002, + "x": 49.000000, "y": -0.000000 }, "alias": "P", @@ -6707,7 +6707,7 @@ "id": "77", "seqid": 27, "position": { - "x": 83.200005, + "x": 52.000000, "y": -0.000000 }, "alias": "dR", @@ -6718,8 +6718,8 @@ "id": "78", "seqid": 27, "position": { - "x": 83.200005, - "y": -1.600000 + "x": 52.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6729,7 +6729,7 @@ "id": "79", "seqid": 26, "position": { - "x": 81.600006, + "x": 51.000000, "y": -0.000000 }, "alias": "P", @@ -6740,7 +6740,7 @@ "id": "80", "seqid": 28, "position": { - "x": 86.400002, + "x": 54.000000, "y": -0.000000 }, "alias": "dR", @@ -6751,8 +6751,8 @@ "id": "81", "seqid": 28, "position": { - "x": 86.400002, - "y": -1.600000 + "x": 54.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6762,7 +6762,7 @@ "id": "82", "seqid": 27, "position": { - "x": 84.800003, + "x": 53.000000, "y": -0.000000 }, "alias": "P", @@ -6773,7 +6773,7 @@ "id": "83", "seqid": 29, "position": { - "x": 89.599998, + "x": 56.000000, "y": -0.000000 }, "alias": "dR", @@ -6784,8 +6784,8 @@ "id": "84", "seqid": 29, "position": { - "x": 89.599998, - "y": -1.600000 + "x": 56.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6795,7 +6795,7 @@ "id": "85", "seqid": 28, "position": { - "x": 88.000000, + "x": 55.000000, "y": -0.000000 }, "alias": "P", @@ -6806,7 +6806,7 @@ "id": "86", "seqid": 30, "position": { - "x": 92.800003, + "x": 58.000000, "y": -0.000000 }, "alias": "dR", @@ -6817,8 +6817,8 @@ "id": "87", "seqid": 30, "position": { - "x": 92.800003, - "y": -1.600000 + "x": 58.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6828,7 +6828,7 @@ "id": "88", "seqid": 29, "position": { - "x": 91.200005, + "x": 57.000000, "y": -0.000000 }, "alias": "P", @@ -6839,7 +6839,7 @@ "id": "89", "seqid": 31, "position": { - "x": 96.000000, + "x": 60.000000, "y": -0.000000 }, "alias": "dR", @@ -6850,8 +6850,8 @@ "id": "90", "seqid": 31, "position": { - "x": 96.000000, - "y": -1.600000 + "x": 60.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6861,7 +6861,7 @@ "id": "91", "seqid": 30, "position": { - "x": 94.400002, + "x": 59.000000, "y": -0.000000 }, "alias": "P", @@ -6872,7 +6872,7 @@ "id": "92", "seqid": 32, "position": { - "x": 99.200005, + "x": 62.000000, "y": -0.000000 }, "alias": "dR", @@ -6883,8 +6883,8 @@ "id": "93", "seqid": 32, "position": { - "x": 99.200005, - "y": -1.600000 + "x": 62.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6894,7 +6894,7 @@ "id": "94", "seqid": 31, "position": { - "x": 97.600006, + "x": 61.000000, "y": -0.000000 }, "alias": "P", @@ -6905,7 +6905,7 @@ "id": "95", "seqid": 33, "position": { - "x": 102.400002, + "x": 64.000000, "y": -0.000000 }, "alias": "dR", @@ -6916,8 +6916,8 @@ "id": "96", "seqid": 33, "position": { - "x": 102.400002, - "y": -1.600000 + "x": 64.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6927,7 +6927,7 @@ "id": "97", "seqid": 32, "position": { - "x": 100.800003, + "x": 63.000000, "y": -0.000000 }, "alias": "P", @@ -6938,7 +6938,7 @@ "id": "98", "seqid": 34, "position": { - "x": 105.599998, + "x": 66.000000, "y": -0.000000 }, "alias": "dR", @@ -6949,8 +6949,8 @@ "id": "99", "seqid": 34, "position": { - "x": 105.599998, - "y": -1.600000 + "x": 66.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6960,7 +6960,7 @@ "id": "100", "seqid": 33, "position": { - "x": 104.000000, + "x": 65.000000, "y": -0.000000 }, "alias": "P", @@ -6971,7 +6971,7 @@ "id": "101", "seqid": 35, "position": { - "x": 108.800003, + "x": 68.000000, "y": -0.000000 }, "alias": "dR", @@ -6982,8 +6982,8 @@ "id": "102", "seqid": 35, "position": { - "x": 108.800003, - "y": -1.600000 + "x": 68.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6993,7 +6993,7 @@ "id": "103", "seqid": 34, "position": { - "x": 107.200005, + "x": 67.000000, "y": -0.000000 }, "alias": "P", @@ -7004,7 +7004,7 @@ "id": "104", "seqid": 36, "position": { - "x": 112.000000, + "x": 70.000000, "y": -0.000000 }, "alias": "dR", @@ -7015,8 +7015,8 @@ "id": "105", "seqid": 36, "position": { - "x": 112.000000, - "y": -1.600000 + "x": 70.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7026,7 +7026,7 @@ "id": "106", "seqid": 35, "position": { - "x": 110.400002, + "x": 69.000000, "y": -0.000000 }, "alias": "P", @@ -7037,7 +7037,7 @@ "id": "107", "seqid": 37, "position": { - "x": 115.200005, + "x": 72.000000, "y": -0.000000 }, "alias": "dR", @@ -7048,8 +7048,8 @@ "id": "108", "seqid": 37, "position": { - "x": 115.200005, - "y": -1.600000 + "x": 72.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7059,7 +7059,7 @@ "id": "109", "seqid": 36, "position": { - "x": 113.600006, + "x": 71.000000, "y": -0.000000 }, "alias": "P", @@ -7070,7 +7070,7 @@ "id": "110", "seqid": 38, "position": { - "x": 118.400002, + "x": 74.000000, "y": -0.000000 }, "alias": "dR", @@ -7081,8 +7081,8 @@ "id": "111", "seqid": 38, "position": { - "x": 118.400002, - "y": -1.600000 + "x": 74.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7092,7 +7092,7 @@ "id": "112", "seqid": 37, "position": { - "x": 116.800003, + "x": 73.000000, "y": -0.000000 }, "alias": "P", @@ -7103,7 +7103,7 @@ "id": "113", "seqid": 39, "position": { - "x": 121.599998, + "x": 76.000000, "y": -0.000000 }, "alias": "dR", @@ -7114,8 +7114,8 @@ "id": "114", "seqid": 39, "position": { - "x": 121.599998, - "y": -1.600000 + "x": 76.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7125,7 +7125,7 @@ "id": "115", "seqid": 38, "position": { - "x": 120.000000, + "x": 75.000000, "y": -0.000000 }, "alias": "P", @@ -7136,7 +7136,7 @@ "id": "116", "seqid": 40, "position": { - "x": 124.800003, + "x": 78.000000, "y": -0.000000 }, "alias": "dR", @@ -7147,8 +7147,8 @@ "id": "117", "seqid": 40, "position": { - "x": 124.800003, - "y": -1.600000 + "x": 78.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7158,7 +7158,7 @@ "id": "118", "seqid": 39, "position": { - "x": 123.200005, + "x": 77.000000, "y": -0.000000 }, "alias": "P", @@ -7169,7 +7169,7 @@ "id": "119", "seqid": 41, "position": { - "x": 128.000000, + "x": 80.000000, "y": -0.000000 }, "alias": "dR", @@ -7180,8 +7180,8 @@ "id": "120", "seqid": 41, "position": { - "x": 128.000000, - "y": -1.600000 + "x": 80.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7191,7 +7191,7 @@ "id": "121", "seqid": 40, "position": { - "x": 126.400002, + "x": 79.000000, "y": -0.000000 }, "alias": "P", @@ -7202,7 +7202,7 @@ "id": "122", "seqid": 42, "position": { - "x": 131.199997, + "x": 82.000000, "y": -0.000000 }, "alias": "dR", @@ -7213,8 +7213,8 @@ "id": "123", "seqid": 42, "position": { - "x": 131.199997, - "y": -1.600000 + "x": 82.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7224,7 +7224,7 @@ "id": "124", "seqid": 41, "position": { - "x": 129.599991, + "x": 81.000000, "y": -0.000000 }, "alias": "P", @@ -7235,7 +7235,7 @@ "id": "125", "seqid": 43, "position": { - "x": 134.400009, + "x": 84.000000, "y": -0.000000 }, "alias": "dR", @@ -7246,8 +7246,8 @@ "id": "126", "seqid": 43, "position": { - "x": 134.400009, - "y": -1.600000 + "x": 84.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7257,7 +7257,7 @@ "id": "127", "seqid": 42, "position": { - "x": 132.800003, + "x": 83.000000, "y": -0.000000 }, "alias": "P", @@ -7268,7 +7268,7 @@ "id": "128", "seqid": 44, "position": { - "x": 137.600006, + "x": 86.000000, "y": -0.000000 }, "alias": "dR", @@ -7279,8 +7279,8 @@ "id": "129", "seqid": 44, "position": { - "x": 137.600006, - "y": -1.600000 + "x": 86.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7290,7 +7290,7 @@ "id": "130", "seqid": 43, "position": { - "x": 136.000000, + "x": 85.000000, "y": -0.000000 }, "alias": "P", @@ -7301,7 +7301,7 @@ "id": "131", "seqid": 45, "position": { - "x": 140.800003, + "x": 88.000000, "y": -0.000000 }, "alias": "dR", @@ -7312,8 +7312,8 @@ "id": "132", "seqid": 45, "position": { - "x": 140.800003, - "y": -1.600000 + "x": 88.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7323,7 +7323,7 @@ "id": "133", "seqid": 44, "position": { - "x": 139.199997, + "x": 87.000000, "y": -0.000000 }, "alias": "P", @@ -7334,7 +7334,7 @@ "id": "134", "seqid": 46, "position": { - "x": 144.000000, + "x": 90.000000, "y": -0.000000 }, "alias": "dR", @@ -7345,8 +7345,8 @@ "id": "135", "seqid": 46, "position": { - "x": 144.000000, - "y": -1.600000 + "x": 90.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7356,7 +7356,7 @@ "id": "136", "seqid": 45, "position": { - "x": 142.399994, + "x": 89.000000, "y": -0.000000 }, "alias": "P", @@ -7367,7 +7367,7 @@ "id": "137", "seqid": 47, "position": { - "x": 147.199997, + "x": 92.000000, "y": -0.000000 }, "alias": "dR", @@ -7378,8 +7378,8 @@ "id": "138", "seqid": 47, "position": { - "x": 147.199997, - "y": -1.600000 + "x": 92.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7389,7 +7389,7 @@ "id": "139", "seqid": 46, "position": { - "x": 145.599991, + "x": 91.000000, "y": -0.000000 }, "alias": "P", @@ -7400,7 +7400,7 @@ "id": "140", "seqid": 48, "position": { - "x": 150.400009, + "x": 94.000000, "y": -0.000000 }, "alias": "dR", @@ -7411,8 +7411,8 @@ "id": "141", "seqid": 48, "position": { - "x": 150.400009, - "y": -1.600000 + "x": 94.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7422,7 +7422,7 @@ "id": "142", "seqid": 47, "position": { - "x": 148.800003, + "x": 93.000000, "y": -0.000000 }, "alias": "P", @@ -7433,7 +7433,7 @@ "id": "143", "seqid": 49, "position": { - "x": 153.600006, + "x": 96.000000, "y": -0.000000 }, "alias": "dR", @@ -7444,8 +7444,8 @@ "id": "144", "seqid": 49, "position": { - "x": 153.600006, - "y": -1.600000 + "x": 96.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7455,7 +7455,7 @@ "id": "145", "seqid": 48, "position": { - "x": 152.000000, + "x": 95.000000, "y": -0.000000 }, "alias": "P", @@ -7466,7 +7466,7 @@ "id": "146", "seqid": 50, "position": { - "x": 156.800003, + "x": 98.000000, "y": -0.000000 }, "alias": "dR", @@ -7477,8 +7477,8 @@ "id": "147", "seqid": 50, "position": { - "x": 156.800003, - "y": -1.600000 + "x": 98.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7488,7 +7488,7 @@ "id": "148", "seqid": 49, "position": { - "x": 155.199997, + "x": 97.000000, "y": -0.000000 }, "alias": "P", @@ -7499,7 +7499,7 @@ "id": "149", "seqid": 51, "position": { - "x": 160.000000, + "x": 100.000000, "y": -0.000000 }, "alias": "dR", @@ -7510,8 +7510,8 @@ "id": "150", "seqid": 51, "position": { - "x": 160.000000, - "y": -1.600000 + "x": 100.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7521,7 +7521,7 @@ "id": "151", "seqid": 50, "position": { - "x": 158.399994, + "x": 99.000000, "y": -0.000000 }, "alias": "P", @@ -7532,7 +7532,7 @@ "id": "152", "seqid": 52, "position": { - "x": 163.199997, + "x": 102.000000, "y": -0.000000 }, "alias": "dR", @@ -7543,8 +7543,8 @@ "id": "153", "seqid": 52, "position": { - "x": 163.199997, - "y": -1.600000 + "x": 102.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7554,7 +7554,7 @@ "id": "154", "seqid": 51, "position": { - "x": 161.599991, + "x": 101.000000, "y": -0.000000 }, "alias": "P", @@ -7565,7 +7565,7 @@ "id": "155", "seqid": 53, "position": { - "x": 166.400009, + "x": 104.000000, "y": -0.000000 }, "alias": "dR", @@ -7576,8 +7576,8 @@ "id": "156", "seqid": 53, "position": { - "x": 166.400009, - "y": -1.600000 + "x": 104.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7587,7 +7587,7 @@ "id": "157", "seqid": 52, "position": { - "x": 164.800003, + "x": 103.000000, "y": -0.000000 }, "alias": "P", @@ -7598,7 +7598,7 @@ "id": "158", "seqid": 54, "position": { - "x": 169.600006, + "x": 106.000000, "y": -0.000000 }, "alias": "dR", @@ -7609,8 +7609,8 @@ "id": "159", "seqid": 54, "position": { - "x": 169.600006, - "y": -1.600000 + "x": 106.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7620,7 +7620,7 @@ "id": "160", "seqid": 53, "position": { - "x": 168.000000, + "x": 105.000000, "y": -0.000000 }, "alias": "P", @@ -7631,7 +7631,7 @@ "id": "161", "seqid": 55, "position": { - "x": 172.800003, + "x": 108.000000, "y": -0.000000 }, "alias": "dR", @@ -7642,8 +7642,8 @@ "id": "162", "seqid": 55, "position": { - "x": 172.800003, - "y": -1.600000 + "x": 108.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7653,7 +7653,7 @@ "id": "163", "seqid": 54, "position": { - "x": 171.199997, + "x": 107.000000, "y": -0.000000 }, "alias": "P", @@ -7664,7 +7664,7 @@ "id": "164", "seqid": 56, "position": { - "x": 176.000000, + "x": 110.000000, "y": -0.000000 }, "alias": "dR", @@ -7675,8 +7675,8 @@ "id": "165", "seqid": 56, "position": { - "x": 176.000000, - "y": -1.600000 + "x": 110.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7686,7 +7686,7 @@ "id": "166", "seqid": 55, "position": { - "x": 174.399994, + "x": 109.000000, "y": -0.000000 }, "alias": "P", @@ -7697,7 +7697,7 @@ "id": "167", "seqid": 57, "position": { - "x": 179.199997, + "x": 112.000000, "y": -0.000000 }, "alias": "dR", @@ -7708,8 +7708,8 @@ "id": "168", "seqid": 57, "position": { - "x": 179.199997, - "y": -1.600000 + "x": 112.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7719,7 +7719,7 @@ "id": "169", "seqid": 56, "position": { - "x": 177.599991, + "x": 111.000000, "y": -0.000000 }, "alias": "P", @@ -7730,7 +7730,7 @@ "id": "170", "seqid": 58, "position": { - "x": 182.400009, + "x": 114.000000, "y": -0.000000 }, "alias": "dR", @@ -7741,8 +7741,8 @@ "id": "171", "seqid": 58, "position": { - "x": 182.400009, - "y": -1.600000 + "x": 114.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7752,7 +7752,7 @@ "id": "172", "seqid": 57, "position": { - "x": 180.800003, + "x": 113.000000, "y": -0.000000 }, "alias": "P", @@ -7763,7 +7763,7 @@ "id": "173", "seqid": 59, "position": { - "x": 185.600006, + "x": 116.000000, "y": -0.000000 }, "alias": "dR", @@ -7774,8 +7774,8 @@ "id": "174", "seqid": 59, "position": { - "x": 185.600006, - "y": -1.600000 + "x": 116.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7785,7 +7785,7 @@ "id": "175", "seqid": 58, "position": { - "x": 184.000000, + "x": 115.000000, "y": -0.000000 }, "alias": "P", @@ -7796,7 +7796,7 @@ "id": "176", "seqid": 60, "position": { - "x": 188.800003, + "x": 118.000000, "y": -0.000000 }, "alias": "dR", @@ -7807,8 +7807,8 @@ "id": "177", "seqid": 60, "position": { - "x": 188.800003, - "y": -1.600000 + "x": 118.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7818,7 +7818,7 @@ "id": "178", "seqid": 59, "position": { - "x": 187.199997, + "x": 117.000000, "y": -0.000000 }, "alias": "P", @@ -7829,7 +7829,7 @@ "id": "179", "seqid": 61, "position": { - "x": 192.000000, + "x": 120.000000, "y": -0.000000 }, "alias": "dR", @@ -7840,8 +7840,8 @@ "id": "180", "seqid": 61, "position": { - "x": 192.000000, - "y": -1.600000 + "x": 120.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7851,7 +7851,7 @@ "id": "181", "seqid": 60, "position": { - "x": 190.399994, + "x": 119.000000, "y": -0.000000 }, "alias": "P", @@ -7862,7 +7862,7 @@ "id": "182", "seqid": 62, "position": { - "x": 195.199997, + "x": 122.000000, "y": -0.000000 }, "alias": "dR", @@ -7873,8 +7873,8 @@ "id": "183", "seqid": 62, "position": { - "x": 195.199997, - "y": -1.600000 + "x": 122.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7884,7 +7884,7 @@ "id": "184", "seqid": 61, "position": { - "x": 193.599991, + "x": 121.000000, "y": -0.000000 }, "alias": "P", @@ -7895,7 +7895,7 @@ "id": "185", "seqid": 63, "position": { - "x": 198.400009, + "x": 124.000000, "y": -0.000000 }, "alias": "dR", @@ -7906,8 +7906,8 @@ "id": "186", "seqid": 63, "position": { - "x": 198.400009, - "y": -1.600000 + "x": 124.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7917,7 +7917,7 @@ "id": "187", "seqid": 62, "position": { - "x": 196.800003, + "x": 123.000000, "y": -0.000000 }, "alias": "P", @@ -7928,7 +7928,7 @@ "id": "188", "seqid": 64, "position": { - "x": 201.600006, + "x": 126.000000, "y": -0.000000 }, "alias": "dR", @@ -7939,8 +7939,8 @@ "id": "189", "seqid": 64, "position": { - "x": 201.600006, - "y": -1.600000 + "x": 126.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7950,7 +7950,7 @@ "id": "190", "seqid": 63, "position": { - "x": 200.000000, + "x": 125.000000, "y": -0.000000 }, "alias": "P", @@ -7961,7 +7961,7 @@ "id": "191", "seqid": 65, "position": { - "x": 204.800003, + "x": 128.000000, "y": -0.000000 }, "alias": "dR", @@ -7972,8 +7972,8 @@ "id": "192", "seqid": 65, "position": { - "x": 204.800003, - "y": -1.600000 + "x": 128.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7983,7 +7983,7 @@ "id": "193", "seqid": 64, "position": { - "x": 203.199997, + "x": 127.000000, "y": -0.000000 }, "alias": "P", @@ -7994,7 +7994,7 @@ "id": "194", "seqid": 66, "position": { - "x": 208.000000, + "x": 130.000000, "y": -0.000000 }, "alias": "dR", @@ -8005,8 +8005,8 @@ "id": "195", "seqid": 66, "position": { - "x": 208.000000, - "y": -1.600000 + "x": 130.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8016,7 +8016,7 @@ "id": "196", "seqid": 65, "position": { - "x": 206.399994, + "x": 129.000000, "y": -0.000000 }, "alias": "P", @@ -8027,7 +8027,7 @@ "id": "197", "seqid": 67, "position": { - "x": 211.199997, + "x": 132.000000, "y": -0.000000 }, "alias": "dR", @@ -8038,8 +8038,8 @@ "id": "198", "seqid": 67, "position": { - "x": 211.199997, - "y": -1.600000 + "x": 132.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8049,7 +8049,7 @@ "id": "199", "seqid": 66, "position": { - "x": 209.599991, + "x": 131.000000, "y": -0.000000 }, "alias": "P", @@ -8060,7 +8060,7 @@ "id": "200", "seqid": 68, "position": { - "x": 214.400009, + "x": 134.000000, "y": -0.000000 }, "alias": "dR", @@ -8071,8 +8071,8 @@ "id": "201", "seqid": 68, "position": { - "x": 214.400009, - "y": -1.600000 + "x": 134.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8082,7 +8082,7 @@ "id": "202", "seqid": 67, "position": { - "x": 212.800003, + "x": 133.000000, "y": -0.000000 }, "alias": "P", @@ -8093,7 +8093,7 @@ "id": "203", "seqid": 69, "position": { - "x": 217.600006, + "x": 136.000000, "y": -0.000000 }, "alias": "dR", @@ -8104,8 +8104,8 @@ "id": "204", "seqid": 69, "position": { - "x": 217.600006, - "y": -1.600000 + "x": 136.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8115,7 +8115,7 @@ "id": "205", "seqid": 68, "position": { - "x": 216.000000, + "x": 135.000000, "y": -0.000000 }, "alias": "P", @@ -8126,7 +8126,7 @@ "id": "206", "seqid": 70, "position": { - "x": 220.800003, + "x": 138.000000, "y": -0.000000 }, "alias": "dR", @@ -8137,8 +8137,8 @@ "id": "207", "seqid": 70, "position": { - "x": 220.800003, - "y": -1.600000 + "x": 138.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8148,7 +8148,7 @@ "id": "208", "seqid": 69, "position": { - "x": 219.199997, + "x": 137.000000, "y": -0.000000 }, "alias": "P", @@ -8160,7 +8160,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -3.200000 + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8171,7 +8171,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -4.800000 + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8181,8 +8181,8 @@ "id": "211", "seqid": 2, "position": { - "x": 3.200000, - "y": -3.200000 + "x": 2.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8192,8 +8192,8 @@ "id": "212", "seqid": 2, "position": { - "x": 3.200000, - "y": -4.800000 + "x": 2.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8203,8 +8203,8 @@ "id": "213", "seqid": 1, "position": { - "x": 1.600000, - "y": -3.200000 + "x": 1.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8214,8 +8214,8 @@ "id": "214", "seqid": 3, "position": { - "x": 6.400000, - "y": -3.200000 + "x": 4.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8225,8 +8225,8 @@ "id": "215", "seqid": 3, "position": { - "x": 6.400000, - "y": -4.800000 + "x": 4.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8236,8 +8236,8 @@ "id": "216", "seqid": 2, "position": { - "x": 4.800000, - "y": -3.200000 + "x": 3.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8247,8 +8247,8 @@ "id": "217", "seqid": 4, "position": { - "x": 9.600000, - "y": -3.200000 + "x": 6.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8258,8 +8258,8 @@ "id": "218", "seqid": 4, "position": { - "x": 9.600000, - "y": -4.800000 + "x": 6.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8269,8 +8269,8 @@ "id": "219", "seqid": 3, "position": { - "x": 8.000000, - "y": -3.200000 + "x": 5.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8280,8 +8280,8 @@ "id": "220", "seqid": 5, "position": { - "x": 12.800000, - "y": -3.200000 + "x": 8.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8291,8 +8291,8 @@ "id": "221", "seqid": 5, "position": { - "x": 12.800000, - "y": -4.800000 + "x": 8.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8302,8 +8302,8 @@ "id": "222", "seqid": 4, "position": { - "x": 11.200000, - "y": -3.200000 + "x": 7.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8313,8 +8313,8 @@ "id": "223", "seqid": 6, "position": { - "x": 16.000000, - "y": -3.200000 + "x": 10.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8324,8 +8324,8 @@ "id": "224", "seqid": 6, "position": { - "x": 16.000000, - "y": -4.800000 + "x": 10.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8335,8 +8335,8 @@ "id": "225", "seqid": 5, "position": { - "x": 14.400000, - "y": -3.200000 + "x": 9.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8346,8 +8346,8 @@ "id": "226", "seqid": 7, "position": { - "x": 19.200001, - "y": -3.200000 + "x": 12.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8357,8 +8357,8 @@ "id": "227", "seqid": 7, "position": { - "x": 19.200001, - "y": -4.800000 + "x": 12.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8368,8 +8368,8 @@ "id": "228", "seqid": 6, "position": { - "x": 17.600000, - "y": -3.200000 + "x": 11.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8379,8 +8379,8 @@ "id": "229", "seqid": 8, "position": { - "x": 22.400000, - "y": -3.200000 + "x": 14.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8390,8 +8390,8 @@ "id": "230", "seqid": 8, "position": { - "x": 22.400000, - "y": -4.800000 + "x": 14.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8401,8 +8401,8 @@ "id": "231", "seqid": 7, "position": { - "x": 20.799999, - "y": -3.200000 + "x": 13.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8412,8 +8412,8 @@ "id": "232", "seqid": 9, "position": { - "x": 25.600000, - "y": -3.200000 + "x": 16.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8423,8 +8423,8 @@ "id": "233", "seqid": 9, "position": { - "x": 25.600000, - "y": -4.800000 + "x": 16.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8434,8 +8434,8 @@ "id": "234", "seqid": 8, "position": { - "x": 24.000000, - "y": -3.200000 + "x": 15.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8445,8 +8445,8 @@ "id": "235", "seqid": 10, "position": { - "x": 28.800001, - "y": -3.200000 + "x": 18.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8456,8 +8456,8 @@ "id": "236", "seqid": 10, "position": { - "x": 28.800001, - "y": -4.800000 + "x": 18.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8467,8 +8467,8 @@ "id": "237", "seqid": 9, "position": { - "x": 27.200001, - "y": -3.200000 + "x": 17.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8478,8 +8478,8 @@ "id": "238", "seqid": 11, "position": { - "x": 32.000000, - "y": -3.200000 + "x": 20.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8489,8 +8489,8 @@ "id": "239", "seqid": 11, "position": { - "x": 32.000000, - "y": -4.800000 + "x": 20.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8500,8 +8500,8 @@ "id": "240", "seqid": 10, "position": { - "x": 30.400000, - "y": -3.200000 + "x": 19.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8511,8 +8511,8 @@ "id": "241", "seqid": 12, "position": { - "x": 35.200001, - "y": -3.200000 + "x": 22.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8522,8 +8522,8 @@ "id": "242", "seqid": 12, "position": { - "x": 35.200001, - "y": -4.800000 + "x": 22.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8533,8 +8533,8 @@ "id": "243", "seqid": 11, "position": { - "x": 33.600002, - "y": -3.200000 + "x": 21.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8544,8 +8544,8 @@ "id": "244", "seqid": 13, "position": { - "x": 38.400002, - "y": -3.200000 + "x": 24.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8555,8 +8555,8 @@ "id": "245", "seqid": 13, "position": { - "x": 38.400002, - "y": -4.800000 + "x": 24.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8566,8 +8566,8 @@ "id": "246", "seqid": 12, "position": { - "x": 36.800003, - "y": -3.200000 + "x": 23.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8577,8 +8577,8 @@ "id": "247", "seqid": 14, "position": { - "x": 41.600002, - "y": -3.200000 + "x": 26.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8588,8 +8588,8 @@ "id": "248", "seqid": 14, "position": { - "x": 41.600002, - "y": -4.800000 + "x": 26.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8599,8 +8599,8 @@ "id": "249", "seqid": 13, "position": { - "x": 40.000004, - "y": -3.200000 + "x": 25.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8610,8 +8610,8 @@ "id": "250", "seqid": 15, "position": { - "x": 44.799999, - "y": -3.200000 + "x": 28.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8621,8 +8621,8 @@ "id": "251", "seqid": 15, "position": { - "x": 44.799999, - "y": -4.800000 + "x": 28.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8632,8 +8632,8 @@ "id": "252", "seqid": 14, "position": { - "x": 43.200001, - "y": -3.200000 + "x": 27.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8643,8 +8643,8 @@ "id": "253", "seqid": 16, "position": { - "x": 48.000000, - "y": -3.200000 + "x": 30.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8654,8 +8654,8 @@ "id": "254", "seqid": 16, "position": { - "x": 48.000000, - "y": -4.800000 + "x": 30.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8665,8 +8665,8 @@ "id": "255", "seqid": 15, "position": { - "x": 46.400002, - "y": -3.200000 + "x": 29.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8676,8 +8676,8 @@ "id": "256", "seqid": 17, "position": { - "x": 51.200001, - "y": -3.200000 + "x": 32.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8687,8 +8687,8 @@ "id": "257", "seqid": 17, "position": { - "x": 51.200001, - "y": -4.800000 + "x": 32.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8698,8 +8698,8 @@ "id": "258", "seqid": 16, "position": { - "x": 49.600002, - "y": -3.200000 + "x": 31.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8709,8 +8709,8 @@ "id": "259", "seqid": 18, "position": { - "x": 54.400002, - "y": -3.200000 + "x": 34.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8720,8 +8720,8 @@ "id": "260", "seqid": 18, "position": { - "x": 54.400002, - "y": -4.800000 + "x": 34.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8731,8 +8731,8 @@ "id": "261", "seqid": 17, "position": { - "x": 52.800003, - "y": -3.200000 + "x": 33.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8742,8 +8742,8 @@ "id": "262", "seqid": 19, "position": { - "x": 57.600002, - "y": -3.200000 + "x": 36.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8753,8 +8753,8 @@ "id": "263", "seqid": 19, "position": { - "x": 57.600002, - "y": -4.800000 + "x": 36.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8764,8 +8764,8 @@ "id": "264", "seqid": 18, "position": { - "x": 56.000004, - "y": -3.200000 + "x": 35.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8775,8 +8775,8 @@ "id": "265", "seqid": 20, "position": { - "x": 60.799999, - "y": -3.200000 + "x": 38.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8786,8 +8786,8 @@ "id": "266", "seqid": 20, "position": { - "x": 60.799999, - "y": -4.800000 + "x": 38.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8797,8 +8797,8 @@ "id": "267", "seqid": 19, "position": { - "x": 59.200001, - "y": -3.200000 + "x": 37.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8808,8 +8808,8 @@ "id": "268", "seqid": 21, "position": { - "x": 64.000000, - "y": -3.200000 + "x": 40.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8819,8 +8819,8 @@ "id": "269", "seqid": 21, "position": { - "x": 64.000000, - "y": -4.800000 + "x": 40.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8830,8 +8830,8 @@ "id": "270", "seqid": 20, "position": { - "x": 62.400002, - "y": -3.200000 + "x": 39.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8841,8 +8841,8 @@ "id": "271", "seqid": 22, "position": { - "x": 67.200005, - "y": -3.200000 + "x": 42.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8852,8 +8852,8 @@ "id": "272", "seqid": 22, "position": { - "x": 67.200005, - "y": -4.800000 + "x": 42.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8863,8 +8863,8 @@ "id": "273", "seqid": 21, "position": { - "x": 65.600006, - "y": -3.200000 + "x": 41.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8874,8 +8874,8 @@ "id": "274", "seqid": 23, "position": { - "x": 70.400002, - "y": -3.200000 + "x": 44.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8885,8 +8885,8 @@ "id": "275", "seqid": 23, "position": { - "x": 70.400002, - "y": -4.800000 + "x": 44.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8896,8 +8896,8 @@ "id": "276", "seqid": 22, "position": { - "x": 68.800003, - "y": -3.200000 + "x": 43.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8907,8 +8907,8 @@ "id": "277", "seqid": 24, "position": { - "x": 73.599998, - "y": -3.200000 + "x": 46.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8918,8 +8918,8 @@ "id": "278", "seqid": 24, "position": { - "x": 73.599998, - "y": -4.800000 + "x": 46.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8929,8 +8929,8 @@ "id": "279", "seqid": 23, "position": { - "x": 72.000000, - "y": -3.200000 + "x": 45.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8940,8 +8940,8 @@ "id": "280", "seqid": 25, "position": { - "x": 76.800003, - "y": -3.200000 + "x": 48.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8951,8 +8951,8 @@ "id": "281", "seqid": 25, "position": { - "x": 76.800003, - "y": -4.800000 + "x": 48.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8962,8 +8962,8 @@ "id": "282", "seqid": 24, "position": { - "x": 75.200005, - "y": -3.200000 + "x": 47.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -8973,8 +8973,8 @@ "id": "283", "seqid": 26, "position": { - "x": 80.000000, - "y": -3.200000 + "x": 50.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -8984,8 +8984,8 @@ "id": "284", "seqid": 26, "position": { - "x": 80.000000, - "y": -4.800000 + "x": 50.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8995,8 +8995,8 @@ "id": "285", "seqid": 25, "position": { - "x": 78.400002, - "y": -3.200000 + "x": 49.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9006,8 +9006,8 @@ "id": "286", "seqid": 27, "position": { - "x": 83.200005, - "y": -3.200000 + "x": 52.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9017,8 +9017,8 @@ "id": "287", "seqid": 27, "position": { - "x": 83.200005, - "y": -4.800000 + "x": 52.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -9028,8 +9028,8 @@ "id": "288", "seqid": 26, "position": { - "x": 81.600006, - "y": -3.200000 + "x": 51.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9039,8 +9039,8 @@ "id": "289", "seqid": 28, "position": { - "x": 86.400002, - "y": -3.200000 + "x": 54.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9050,8 +9050,8 @@ "id": "290", "seqid": 28, "position": { - "x": 86.400002, - "y": -4.800000 + "x": 54.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9061,8 +9061,8 @@ "id": "291", "seqid": 27, "position": { - "x": 84.800003, - "y": -3.200000 + "x": 53.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9072,8 +9072,8 @@ "id": "292", "seqid": 29, "position": { - "x": 89.599998, - "y": -3.200000 + "x": 56.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9083,8 +9083,8 @@ "id": "293", "seqid": 29, "position": { - "x": 89.599998, - "y": -4.800000 + "x": 56.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9094,8 +9094,8 @@ "id": "294", "seqid": 28, "position": { - "x": 88.000000, - "y": -3.200000 + "x": 55.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9105,8 +9105,8 @@ "id": "295", "seqid": 30, "position": { - "x": 92.800003, - "y": -3.200000 + "x": 58.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9116,8 +9116,8 @@ "id": "296", "seqid": 30, "position": { - "x": 92.800003, - "y": -4.800000 + "x": 58.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9127,8 +9127,8 @@ "id": "297", "seqid": 29, "position": { - "x": 91.200005, - "y": -3.200000 + "x": 57.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9138,8 +9138,8 @@ "id": "298", "seqid": 31, "position": { - "x": 96.000000, - "y": -3.200000 + "x": 60.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9149,8 +9149,8 @@ "id": "299", "seqid": 31, "position": { - "x": 96.000000, - "y": -4.800000 + "x": 60.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -9160,8 +9160,8 @@ "id": "300", "seqid": 30, "position": { - "x": 94.400002, - "y": -3.200000 + "x": 59.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9171,8 +9171,8 @@ "id": "301", "seqid": 32, "position": { - "x": 99.200005, - "y": -3.200000 + "x": 62.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9182,8 +9182,8 @@ "id": "302", "seqid": 32, "position": { - "x": 99.200005, - "y": -4.800000 + "x": 62.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -9193,8 +9193,8 @@ "id": "303", "seqid": 31, "position": { - "x": 97.600006, - "y": -3.200000 + "x": 61.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9204,8 +9204,8 @@ "id": "304", "seqid": 33, "position": { - "x": 102.400002, - "y": -3.200000 + "x": 64.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9215,8 +9215,8 @@ "id": "305", "seqid": 33, "position": { - "x": 102.400002, - "y": -4.800000 + "x": 64.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9226,8 +9226,8 @@ "id": "306", "seqid": 32, "position": { - "x": 100.800003, - "y": -3.200000 + "x": 63.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9237,8 +9237,8 @@ "id": "307", "seqid": 34, "position": { - "x": 105.599998, - "y": -3.200000 + "x": 66.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9248,8 +9248,8 @@ "id": "308", "seqid": 34, "position": { - "x": 105.599998, - "y": -4.800000 + "x": 66.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -9259,8 +9259,8 @@ "id": "309", "seqid": 33, "position": { - "x": 104.000000, - "y": -3.200000 + "x": 65.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9270,8 +9270,8 @@ "id": "310", "seqid": 35, "position": { - "x": 108.800003, - "y": -3.200000 + "x": 68.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9281,8 +9281,8 @@ "id": "311", "seqid": 35, "position": { - "x": 108.800003, - "y": -4.800000 + "x": 68.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -9292,8 +9292,8 @@ "id": "312", "seqid": 34, "position": { - "x": 107.200005, - "y": -3.200000 + "x": 67.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9303,8 +9303,8 @@ "id": "313", "seqid": 36, "position": { - "x": 112.000000, - "y": -3.200000 + "x": 70.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9314,8 +9314,8 @@ "id": "314", "seqid": 36, "position": { - "x": 112.000000, - "y": -4.800000 + "x": 70.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9325,8 +9325,8 @@ "id": "315", "seqid": 35, "position": { - "x": 110.400002, - "y": -3.200000 + "x": 69.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9336,8 +9336,8 @@ "id": "316", "seqid": 37, "position": { - "x": 115.200005, - "y": -3.200000 + "x": 72.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9347,8 +9347,8 @@ "id": "317", "seqid": 37, "position": { - "x": 115.200005, - "y": -4.800000 + "x": 72.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9358,8 +9358,8 @@ "id": "318", "seqid": 36, "position": { - "x": 113.600006, - "y": -3.200000 + "x": 71.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9369,8 +9369,8 @@ "id": "319", "seqid": 38, "position": { - "x": 118.400002, - "y": -3.200000 + "x": 74.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9380,8 +9380,8 @@ "id": "320", "seqid": 38, "position": { - "x": 118.400002, - "y": -4.800000 + "x": 74.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9391,8 +9391,8 @@ "id": "321", "seqid": 37, "position": { - "x": 116.800003, - "y": -3.200000 + "x": 73.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9402,8 +9402,8 @@ "id": "322", "seqid": 39, "position": { - "x": 121.599998, - "y": -3.200000 + "x": 76.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9413,8 +9413,8 @@ "id": "323", "seqid": 39, "position": { - "x": 121.599998, - "y": -4.800000 + "x": 76.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9424,8 +9424,8 @@ "id": "324", "seqid": 38, "position": { - "x": 120.000000, - "y": -3.200000 + "x": 75.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9435,8 +9435,8 @@ "id": "325", "seqid": 40, "position": { - "x": 124.800003, - "y": -3.200000 + "x": 78.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9446,8 +9446,8 @@ "id": "326", "seqid": 40, "position": { - "x": 124.800003, - "y": -4.800000 + "x": 78.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9457,8 +9457,8 @@ "id": "327", "seqid": 39, "position": { - "x": 123.200005, - "y": -3.200000 + "x": 77.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9468,8 +9468,8 @@ "id": "328", "seqid": 41, "position": { - "x": 128.000000, - "y": -3.200000 + "x": 80.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9479,8 +9479,8 @@ "id": "329", "seqid": 41, "position": { - "x": 128.000000, - "y": -4.800000 + "x": 80.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9490,8 +9490,8 @@ "id": "330", "seqid": 40, "position": { - "x": 126.400002, - "y": -3.200000 + "x": 79.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9501,8 +9501,8 @@ "id": "331", "seqid": 42, "position": { - "x": 131.199997, - "y": -3.200000 + "x": 82.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9512,8 +9512,8 @@ "id": "332", "seqid": 42, "position": { - "x": 131.199997, - "y": -4.800000 + "x": 82.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9523,8 +9523,8 @@ "id": "333", "seqid": 41, "position": { - "x": 129.599991, - "y": -3.200000 + "x": 81.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9534,8 +9534,8 @@ "id": "334", "seqid": 43, "position": { - "x": 134.400009, - "y": -3.200000 + "x": 84.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9545,8 +9545,8 @@ "id": "335", "seqid": 43, "position": { - "x": 134.400009, - "y": -4.800000 + "x": 84.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9556,8 +9556,8 @@ "id": "336", "seqid": 42, "position": { - "x": 132.800003, - "y": -3.200000 + "x": 83.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9567,8 +9567,8 @@ "id": "337", "seqid": 44, "position": { - "x": 137.600006, - "y": -3.200000 + "x": 86.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9578,8 +9578,8 @@ "id": "338", "seqid": 44, "position": { - "x": 137.600006, - "y": -4.800000 + "x": 86.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9589,8 +9589,8 @@ "id": "339", "seqid": 43, "position": { - "x": 136.000000, - "y": -3.200000 + "x": 85.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9600,8 +9600,8 @@ "id": "340", "seqid": 45, "position": { - "x": 140.800003, - "y": -3.200000 + "x": 88.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9611,8 +9611,8 @@ "id": "341", "seqid": 45, "position": { - "x": 140.800003, - "y": -4.800000 + "x": 88.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9622,8 +9622,8 @@ "id": "342", "seqid": 44, "position": { - "x": 139.199997, - "y": -3.200000 + "x": 87.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9633,8 +9633,8 @@ "id": "343", "seqid": 46, "position": { - "x": 144.000000, - "y": -3.200000 + "x": 90.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9644,8 +9644,8 @@ "id": "344", "seqid": 46, "position": { - "x": 144.000000, - "y": -4.800000 + "x": 90.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9655,8 +9655,8 @@ "id": "345", "seqid": 45, "position": { - "x": 142.399994, - "y": -3.200000 + "x": 89.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9666,8 +9666,8 @@ "id": "346", "seqid": 47, "position": { - "x": 147.199997, - "y": -3.200000 + "x": 92.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9677,8 +9677,8 @@ "id": "347", "seqid": 47, "position": { - "x": 147.199997, - "y": -4.800000 + "x": 92.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9688,8 +9688,8 @@ "id": "348", "seqid": 46, "position": { - "x": 145.599991, - "y": -3.200000 + "x": 91.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9699,8 +9699,8 @@ "id": "349", "seqid": 48, "position": { - "x": 150.400009, - "y": -3.200000 + "x": 94.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9710,8 +9710,8 @@ "id": "350", "seqid": 48, "position": { - "x": 150.400009, - "y": -4.800000 + "x": 94.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9721,8 +9721,8 @@ "id": "351", "seqid": 47, "position": { - "x": 148.800003, - "y": -3.200000 + "x": 93.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9732,8 +9732,8 @@ "id": "352", "seqid": 49, "position": { - "x": 153.600006, - "y": -3.200000 + "x": 96.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9743,8 +9743,8 @@ "id": "353", "seqid": 49, "position": { - "x": 153.600006, - "y": -4.800000 + "x": 96.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9754,8 +9754,8 @@ "id": "354", "seqid": 48, "position": { - "x": 152.000000, - "y": -3.200000 + "x": 95.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9765,8 +9765,8 @@ "id": "355", "seqid": 50, "position": { - "x": 156.800003, - "y": -3.200000 + "x": 98.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9776,8 +9776,8 @@ "id": "356", "seqid": 50, "position": { - "x": 156.800003, - "y": -4.800000 + "x": 98.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9787,8 +9787,8 @@ "id": "357", "seqid": 49, "position": { - "x": 155.199997, - "y": -3.200000 + "x": 97.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9798,8 +9798,8 @@ "id": "358", "seqid": 51, "position": { - "x": 160.000000, - "y": -3.200000 + "x": 100.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9809,8 +9809,8 @@ "id": "359", "seqid": 51, "position": { - "x": 160.000000, - "y": -4.800000 + "x": 100.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9820,8 +9820,8 @@ "id": "360", "seqid": 50, "position": { - "x": 158.399994, - "y": -3.200000 + "x": 99.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9831,8 +9831,8 @@ "id": "361", "seqid": 52, "position": { - "x": 163.199997, - "y": -3.200000 + "x": 102.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9842,8 +9842,8 @@ "id": "362", "seqid": 52, "position": { - "x": 163.199997, - "y": -4.800000 + "x": 102.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9853,8 +9853,8 @@ "id": "363", "seqid": 51, "position": { - "x": 161.599991, - "y": -3.200000 + "x": 101.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9864,8 +9864,8 @@ "id": "364", "seqid": 53, "position": { - "x": 166.400009, - "y": -3.200000 + "x": 104.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9875,8 +9875,8 @@ "id": "365", "seqid": 53, "position": { - "x": 166.400009, - "y": -4.800000 + "x": 104.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9886,8 +9886,8 @@ "id": "366", "seqid": 52, "position": { - "x": 164.800003, - "y": -3.200000 + "x": 103.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9897,8 +9897,8 @@ "id": "367", "seqid": 54, "position": { - "x": 169.600006, - "y": -3.200000 + "x": 106.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9908,8 +9908,8 @@ "id": "368", "seqid": 54, "position": { - "x": 169.600006, - "y": -4.800000 + "x": 106.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -9919,8 +9919,8 @@ "id": "369", "seqid": 53, "position": { - "x": 168.000000, - "y": -3.200000 + "x": 105.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9930,8 +9930,8 @@ "id": "370", "seqid": 55, "position": { - "x": 172.800003, - "y": -3.200000 + "x": 108.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9941,8 +9941,8 @@ "id": "371", "seqid": 55, "position": { - "x": 172.800003, - "y": -4.800000 + "x": 108.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9952,8 +9952,8 @@ "id": "372", "seqid": 54, "position": { - "x": 171.199997, - "y": -3.200000 + "x": 107.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9963,8 +9963,8 @@ "id": "373", "seqid": 56, "position": { - "x": 176.000000, - "y": -3.200000 + "x": 110.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -9974,8 +9974,8 @@ "id": "374", "seqid": 56, "position": { - "x": 176.000000, - "y": -4.800000 + "x": 110.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -9985,8 +9985,8 @@ "id": "375", "seqid": 55, "position": { - "x": 174.399994, - "y": -3.200000 + "x": 109.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -9996,8 +9996,8 @@ "id": "376", "seqid": 57, "position": { - "x": 179.199997, - "y": -3.200000 + "x": 112.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10007,8 +10007,8 @@ "id": "377", "seqid": 57, "position": { - "x": 179.199997, - "y": -4.800000 + "x": 112.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -10018,8 +10018,8 @@ "id": "378", "seqid": 56, "position": { - "x": 177.599991, - "y": -3.200000 + "x": 111.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10029,8 +10029,8 @@ "id": "379", "seqid": 58, "position": { - "x": 182.400009, - "y": -3.200000 + "x": 114.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10040,8 +10040,8 @@ "id": "380", "seqid": 58, "position": { - "x": 182.400009, - "y": -4.800000 + "x": 114.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -10051,8 +10051,8 @@ "id": "381", "seqid": 57, "position": { - "x": 180.800003, - "y": -3.200000 + "x": 113.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10062,8 +10062,8 @@ "id": "382", "seqid": 59, "position": { - "x": 185.600006, - "y": -3.200000 + "x": 116.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10073,8 +10073,8 @@ "id": "383", "seqid": 59, "position": { - "x": 185.600006, - "y": -4.800000 + "x": 116.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -10084,8 +10084,8 @@ "id": "384", "seqid": 58, "position": { - "x": 184.000000, - "y": -3.200000 + "x": 115.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10095,8 +10095,8 @@ "id": "385", "seqid": 60, "position": { - "x": 188.800003, - "y": -3.200000 + "x": 118.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10106,8 +10106,8 @@ "id": "386", "seqid": 60, "position": { - "x": 188.800003, - "y": -4.800000 + "x": 118.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -10117,8 +10117,8 @@ "id": "387", "seqid": 59, "position": { - "x": 187.199997, - "y": -3.200000 + "x": 117.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10128,8 +10128,8 @@ "id": "388", "seqid": 61, "position": { - "x": 192.000000, - "y": -3.200000 + "x": 120.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10139,8 +10139,8 @@ "id": "389", "seqid": 61, "position": { - "x": 192.000000, - "y": -4.800000 + "x": 120.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -10150,8 +10150,8 @@ "id": "390", "seqid": 60, "position": { - "x": 190.399994, - "y": -3.200000 + "x": 119.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10161,8 +10161,8 @@ "id": "391", "seqid": 62, "position": { - "x": 195.199997, - "y": -3.200000 + "x": 122.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10172,8 +10172,8 @@ "id": "392", "seqid": 62, "position": { - "x": 195.199997, - "y": -4.800000 + "x": 122.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -10183,8 +10183,8 @@ "id": "393", "seqid": 61, "position": { - "x": 193.599991, - "y": -3.200000 + "x": 121.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10194,8 +10194,8 @@ "id": "394", "seqid": 63, "position": { - "x": 198.400009, - "y": -3.200000 + "x": 124.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10205,8 +10205,8 @@ "id": "395", "seqid": 63, "position": { - "x": 198.400009, - "y": -4.800000 + "x": 124.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -10216,8 +10216,8 @@ "id": "396", "seqid": 62, "position": { - "x": 196.800003, - "y": -3.200000 + "x": 123.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10227,8 +10227,8 @@ "id": "397", "seqid": 64, "position": { - "x": 201.600006, - "y": -3.200000 + "x": 126.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10238,8 +10238,8 @@ "id": "398", "seqid": 64, "position": { - "x": 201.600006, - "y": -4.800000 + "x": 126.000000, + "y": -3.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -10249,8 +10249,8 @@ "id": "399", "seqid": 63, "position": { - "x": 200.000000, - "y": -3.200000 + "x": 125.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10260,8 +10260,8 @@ "id": "400", "seqid": 65, "position": { - "x": 204.800003, - "y": -3.200000 + "x": 128.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10271,8 +10271,8 @@ "id": "401", "seqid": 65, "position": { - "x": 204.800003, - "y": -4.800000 + "x": 128.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -10282,8 +10282,8 @@ "id": "402", "seqid": 64, "position": { - "x": 203.199997, - "y": -3.200000 + "x": 127.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10293,8 +10293,8 @@ "id": "403", "seqid": 66, "position": { - "x": 208.000000, - "y": -3.200000 + "x": 130.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10304,8 +10304,8 @@ "id": "404", "seqid": 66, "position": { - "x": 208.000000, - "y": -4.800000 + "x": 130.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -10315,8 +10315,8 @@ "id": "405", "seqid": 65, "position": { - "x": 206.399994, - "y": -3.200000 + "x": 129.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10326,8 +10326,8 @@ "id": "406", "seqid": 67, "position": { - "x": 211.199997, - "y": -3.200000 + "x": 132.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10337,8 +10337,8 @@ "id": "407", "seqid": 67, "position": { - "x": 211.199997, - "y": -4.800000 + "x": 132.000000, + "y": -3.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -10348,8 +10348,8 @@ "id": "408", "seqid": 66, "position": { - "x": 209.599991, - "y": -3.200000 + "x": 131.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10359,8 +10359,8 @@ "id": "409", "seqid": 68, "position": { - "x": 214.400009, - "y": -3.200000 + "x": 134.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10370,8 +10370,8 @@ "id": "410", "seqid": 68, "position": { - "x": 214.400009, - "y": -4.800000 + "x": 134.000000, + "y": -3.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -10381,8 +10381,8 @@ "id": "411", "seqid": 67, "position": { - "x": 212.800003, - "y": -3.200000 + "x": 133.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10392,8 +10392,8 @@ "id": "412", "seqid": 69, "position": { - "x": 217.600006, - "y": -3.200000 + "x": 136.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10403,8 +10403,8 @@ "id": "413", "seqid": 69, "position": { - "x": 217.600006, - "y": -4.800000 + "x": 136.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -10414,8 +10414,8 @@ "id": "414", "seqid": 68, "position": { - "x": 216.000000, - "y": -3.200000 + "x": 135.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" @@ -10425,8 +10425,8 @@ "id": "415", "seqid": 70, "position": { - "x": 220.800003, - "y": -3.200000 + "x": 138.000000, + "y": -2.000000 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose" @@ -10436,8 +10436,8 @@ "id": "416", "seqid": 70, "position": { - "x": 220.800003, - "y": -4.800000 + "x": 138.000000, + "y": -3.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -10447,8 +10447,8 @@ "id": "417", "seqid": 69, "position": { - "x": 219.199997, - "y": -3.200000 + "x": 137.000000, + "y": -2.000000 }, "alias": "P", "templateId": "P___Phosphate" diff --git a/api/tests/integration/tests/formats/ref/removed_phosphate.ket b/api/tests/integration/tests/formats/ref/removed_phosphate.ket index 8061c49c42..b43c83efc3 100644 --- a/api/tests/integration/tests/formats/ref/removed_phosphate.ket +++ b/api/tests/integration/tests/formats/ref/removed_phosphate.ket @@ -206,8 +206,8 @@ "id": "3", "seqid": 5, "position": { - "x": 2.8959999084472658, - "y": -7.81089973449707 + "x": 2.2960000038146974, + "y": -7.210899829864502 }, "alias": "T", "templateId": "Thy" @@ -217,7 +217,7 @@ "id": "4", "seqid": 5, "position": { - "x": 2.8959999084472658, + "x": 2.2960000038146974, "y": -6.210899829864502 }, "alias": "R", @@ -229,7 +229,7 @@ "seqid": 4, "position": { "x": 1.2156500816345215, - "y": -7.81089973449707 + "y": -7.210899829864502 }, "alias": "G", "templateId": "Gua" @@ -251,7 +251,7 @@ "seqid": 3, "position": { "x": 1.0550000667572022, - "y": -7.81089973449707 + "y": -7.210899829864502 }, "alias": "C", "templateId": "Cyt" diff --git a/api/tests/integration/tests/formats/ref/rna_acgtu.ket b/api/tests/integration/tests/formats/ref/rna_acgtu.ket index 209e48611c..53f7ab829b 100644 --- a/api/tests/integration/tests/formats/ref/rna_acgtu.ket +++ b/api/tests/integration/tests/formats/ref/rna_acgtu.ket @@ -230,7 +230,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -240,7 +240,7 @@ "id": "2", "seqid": 2, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "R", @@ -251,8 +251,8 @@ "id": "3", "seqid": 2, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -262,7 +262,7 @@ "id": "4", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -273,7 +273,7 @@ "id": "5", "seqid": 3, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "R", @@ -284,8 +284,8 @@ "id": "6", "seqid": 3, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -295,7 +295,7 @@ "id": "7", "seqid": 2, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -306,7 +306,7 @@ "id": "8", "seqid": 4, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "R", @@ -317,8 +317,8 @@ "id": "9", "seqid": 4, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -328,7 +328,7 @@ "id": "10", "seqid": 3, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -339,7 +339,7 @@ "id": "11", "seqid": 5, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "R", @@ -350,8 +350,8 @@ "id": "12", "seqid": 5, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -361,7 +361,7 @@ "id": "13", "seqid": 4, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/rna_mod.ket b/api/tests/integration/tests/formats/ref/rna_mod.ket index ca4d4bcddd..4c1517e016 100644 --- a/api/tests/integration/tests/formats/ref/rna_mod.ket +++ b/api/tests/integration/tests/formats/ref/rna_mod.ket @@ -748,8 +748,8 @@ "id": "14", "seqid": 17, "position": { - "x": 15.20300006866455, - "y": -7.912499904632568 + "x": 14.602999687194825, + "y": -7.3125 }, "alias": "A", "templateId": "Ade" @@ -759,7 +759,7 @@ "id": "15", "seqid": 17, "position": { - "x": 15.20300006866455, + "x": 14.602999687194825, "y": -6.3125 }, "alias": "R", @@ -771,7 +771,7 @@ "seqid": 15, "position": { "x": 13.490978240966797, - "y": -7.715175151824951 + "y": -7.115175247192383 }, "alias": "C", "templateId": "Cyt" @@ -804,7 +804,7 @@ "seqid": 14, "position": { "x": 12.918000221252442, - "y": -7.912499904632568 + "y": -7.3125 }, "alias": "A", "templateId": "Ade" @@ -826,7 +826,7 @@ "seqid": 13, "position": { "x": 12.643949508666993, - "y": -7.912499904632568 + "y": -7.3125 }, "alias": "C", "templateId": "Cyt" @@ -847,8 +847,8 @@ "id": "23", "seqid": 11, "position": { - "x": 13.284900665283204, - "y": -7.912499904632568 + "x": 12.684900283813477, + "y": -7.3125 }, "alias": "A", "templateId": "Ade" @@ -858,7 +858,7 @@ "id": "24", "seqid": 11, "position": { - "x": 13.284900665283204, + "x": 12.684900283813477, "y": -6.3125 }, "alias": "R", @@ -870,7 +870,7 @@ "seqid": 10, "position": { "x": 11.547900199890137, - "y": -7.912499904632568 + "y": -7.3125 }, "alias": "A", "templateId": "Ade" @@ -891,8 +891,8 @@ "id": "27", "seqid": 8, "position": { - "x": 12.462800025939942, - "y": -7.912499904632568 + "x": 11.862799644470215, + "y": -7.3125 }, "alias": "G", "templateId": "Gua" @@ -902,7 +902,7 @@ "id": "28", "seqid": 8, "position": { - "x": 12.462800025939942, + "x": 11.862799644470215, "y": -6.3125 }, "alias": "R", @@ -914,7 +914,7 @@ "seqid": 7, "position": { "x": 10.725799560546875, - "y": -7.912499904632568 + "y": -7.3125 }, "alias": "C", "templateId": "Cyt" @@ -936,7 +936,7 @@ "seqid": 6, "position": { "x": 10.451800346374512, - "y": -7.912499904632568 + "y": -7.3125 }, "alias": "G", "templateId": "Gua" @@ -957,8 +957,8 @@ "id": "33", "seqid": 4, "position": { - "x": 11.366800308227539, - "y": -7.912499904632568 + "x": 10.766799926757813, + "y": -7.3125 }, "alias": "G", "templateId": "Gua" @@ -968,7 +968,7 @@ "id": "34", "seqid": 4, "position": { - "x": 11.366800308227539, + "x": 10.766799926757813, "y": -6.3125 }, "alias": "R", @@ -980,7 +980,7 @@ "seqid": 3, "position": { "x": 9.629799842834473, - "y": -7.912499904632568 + "y": -7.3125 }, "alias": "C", "templateId": "Cyt" @@ -1002,7 +1002,7 @@ "seqid": 2, "position": { "x": 9.355799674987793, - "y": -7.912499904632568 + "y": -7.3125 }, "alias": "C", "templateId": "Cyt" diff --git a/api/tests/integration/tests/formats/ref/rna_variants.ket b/api/tests/integration/tests/formats/ref/rna_variants.ket index 11e13a7e36..899e6ad7e5 100644 --- a/api/tests/integration/tests/formats/ref/rna_variants.ket +++ b/api/tests/integration/tests/formats/ref/rna_variants.ket @@ -106,7 +106,7 @@ "id": "1", "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "seqid": 1, "templateId": "K" @@ -116,7 +116,7 @@ "id": "2", "seqid": 2, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "R", @@ -126,8 +126,8 @@ "type": "ambiguousMonomer", "id": "3", "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "seqid": 2, "templateId": "N" @@ -137,7 +137,7 @@ "id": "4", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/spaces.ket b/api/tests/integration/tests/formats/ref/spaces.ket index 4599a4c408..590c995fb1 100644 --- a/api/tests/integration/tests/formats/ref/spaces.ket +++ b/api/tests/integration/tests/formats/ref/spaces.ket @@ -372,7 +372,7 @@ "id": "1", "seqid": 2, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "C", @@ -383,7 +383,7 @@ "id": "2", "seqid": 3, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "D", @@ -394,7 +394,7 @@ "id": "3", "seqid": 4, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "E", @@ -405,7 +405,7 @@ "id": "4", "seqid": 5, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "F", @@ -416,7 +416,7 @@ "id": "5", "seqid": 6, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "G", @@ -427,7 +427,7 @@ "id": "6", "seqid": 7, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "H", @@ -438,7 +438,7 @@ "id": "7", "seqid": 8, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "I", @@ -449,7 +449,7 @@ "id": "8", "seqid": 9, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "K", @@ -460,7 +460,7 @@ "id": "9", "seqid": 10, "position": { - "x": 14.400001, + "x": 9.000000, "y": -0.000000 }, "alias": "L", @@ -471,7 +471,7 @@ "id": "10", "seqid": 11, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "M", @@ -482,7 +482,7 @@ "id": "11", "seqid": 12, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "N", @@ -494,7 +494,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "O", "templateId": "O___Pyrrolysine" @@ -504,8 +504,8 @@ "id": "13", "seqid": 2, "position": { - "x": 1.600000, - "y": -1.600000 + "x": 1.000000, + "y": -1.000000 }, "alias": "P", "templateId": "P___Proline" @@ -515,8 +515,8 @@ "id": "14", "seqid": 3, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "Q", "templateId": "Q___Glutamine" @@ -526,8 +526,8 @@ "id": "15", "seqid": 4, "position": { - "x": 4.800000, - "y": -1.600000 + "x": 3.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -537,8 +537,8 @@ "id": "16", "seqid": 5, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "S", "templateId": "S___Serine" @@ -548,8 +548,8 @@ "id": "17", "seqid": 6, "position": { - "x": 8.000000, - "y": -1.600000 + "x": 5.000000, + "y": -1.000000 }, "alias": "R", "templateId": "R___Arginine" @@ -559,8 +559,8 @@ "id": "18", "seqid": 7, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Selenocysteine" @@ -570,8 +570,8 @@ "id": "19", "seqid": 8, "position": { - "x": 11.200000, - "y": -1.600000 + "x": 7.000000, + "y": -1.000000 }, "alias": "V", "templateId": "V___Valine" @@ -581,8 +581,8 @@ "id": "20", "seqid": 9, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "W", "templateId": "W___Tryptophan" @@ -592,8 +592,8 @@ "id": "21", "seqid": 10, "position": { - "x": 14.400001, - "y": -1.600000 + "x": 9.000000, + "y": -1.000000 }, "alias": "Y", "templateId": "Y___Tyrosine" diff --git a/api/tests/integration/tests/formats/ref/test_1881.ket b/api/tests/integration/tests/formats/ref/test_1881.ket index dc338a6571..e32d39a187 100644 --- a/api/tests/integration/tests/formats/ref/test_1881.ket +++ b/api/tests/integration/tests/formats/ref/test_1881.ket @@ -43,7 +43,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Alanine" @@ -54,7 +54,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -3.200000 + "y": -2.000000 }, "alias": "D", "templateId": "D___Aspartic acid" @@ -65,7 +65,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -4.800000 + "y": -3.000000 }, "alias": "C", "templateId": "C___Cysteine" diff --git a/api/tests/integration/tests/formats/ref/test_dna.ket b/api/tests/integration/tests/formats/ref/test_dna.ket index 797f58aecf..69317001c8 100644 --- a/api/tests/integration/tests/formats/ref/test_dna.ket +++ b/api/tests/integration/tests/formats/ref/test_dna.ket @@ -5351,7 +5351,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -5361,7 +5361,7 @@ "id": "2", "seqid": 2, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -5372,8 +5372,8 @@ "id": "3", "seqid": 2, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5383,7 +5383,7 @@ "id": "4", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -5394,7 +5394,7 @@ "id": "5", "seqid": 3, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -5405,8 +5405,8 @@ "id": "6", "seqid": 3, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5416,7 +5416,7 @@ "id": "7", "seqid": 2, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -5427,7 +5427,7 @@ "id": "8", "seqid": 4, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "dR", @@ -5438,8 +5438,8 @@ "id": "9", "seqid": 4, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -5449,7 +5449,7 @@ "id": "10", "seqid": 3, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -5460,7 +5460,7 @@ "id": "11", "seqid": 5, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "dR", @@ -5471,8 +5471,8 @@ "id": "12", "seqid": 5, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5482,7 +5482,7 @@ "id": "13", "seqid": 4, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "P", @@ -5493,7 +5493,7 @@ "id": "14", "seqid": 6, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "dR", @@ -5504,8 +5504,8 @@ "id": "15", "seqid": 6, "position": { - "x": 16.000000, - "y": -1.600000 + "x": 10.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5515,7 +5515,7 @@ "id": "16", "seqid": 5, "position": { - "x": 14.400000, + "x": 9.000000, "y": -0.000000 }, "alias": "P", @@ -5526,7 +5526,7 @@ "id": "17", "seqid": 7, "position": { - "x": 19.200001, + "x": 12.000000, "y": -0.000000 }, "alias": "dR", @@ -5537,8 +5537,8 @@ "id": "18", "seqid": 7, "position": { - "x": 19.200001, - "y": -1.600000 + "x": 12.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5548,7 +5548,7 @@ "id": "19", "seqid": 6, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "P", @@ -5559,7 +5559,7 @@ "id": "20", "seqid": 8, "position": { - "x": 22.400000, + "x": 14.000000, "y": -0.000000 }, "alias": "dR", @@ -5570,8 +5570,8 @@ "id": "21", "seqid": 8, "position": { - "x": 22.400000, - "y": -1.600000 + "x": 14.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -5581,7 +5581,7 @@ "id": "22", "seqid": 7, "position": { - "x": 20.799999, + "x": 13.000000, "y": -0.000000 }, "alias": "P", @@ -5592,7 +5592,7 @@ "id": "23", "seqid": 9, "position": { - "x": 25.600000, + "x": 16.000000, "y": -0.000000 }, "alias": "dR", @@ -5603,8 +5603,8 @@ "id": "24", "seqid": 9, "position": { - "x": 25.600000, - "y": -1.600000 + "x": 16.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -5614,7 +5614,7 @@ "id": "25", "seqid": 8, "position": { - "x": 24.000000, + "x": 15.000000, "y": -0.000000 }, "alias": "P", @@ -5625,7 +5625,7 @@ "id": "26", "seqid": 10, "position": { - "x": 28.800001, + "x": 18.000000, "y": -0.000000 }, "alias": "dR", @@ -5636,8 +5636,8 @@ "id": "27", "seqid": 10, "position": { - "x": 28.800001, - "y": -1.600000 + "x": 18.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -5647,7 +5647,7 @@ "id": "28", "seqid": 9, "position": { - "x": 27.200001, + "x": 17.000000, "y": -0.000000 }, "alias": "P", @@ -5658,7 +5658,7 @@ "id": "29", "seqid": 11, "position": { - "x": 32.000000, + "x": 20.000000, "y": -0.000000 }, "alias": "dR", @@ -5669,8 +5669,8 @@ "id": "30", "seqid": 11, "position": { - "x": 32.000000, - "y": -1.600000 + "x": 20.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5680,7 +5680,7 @@ "id": "31", "seqid": 10, "position": { - "x": 30.400000, + "x": 19.000000, "y": -0.000000 }, "alias": "P", @@ -5691,7 +5691,7 @@ "id": "32", "seqid": 12, "position": { - "x": 35.200001, + "x": 22.000000, "y": -0.000000 }, "alias": "dR", @@ -5702,8 +5702,8 @@ "id": "33", "seqid": 12, "position": { - "x": 35.200001, - "y": -1.600000 + "x": 22.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -5713,7 +5713,7 @@ "id": "34", "seqid": 11, "position": { - "x": 33.600002, + "x": 21.000000, "y": -0.000000 }, "alias": "P", @@ -5724,7 +5724,7 @@ "id": "35", "seqid": 13, "position": { - "x": 38.400002, + "x": 24.000000, "y": -0.000000 }, "alias": "dR", @@ -5735,8 +5735,8 @@ "id": "36", "seqid": 13, "position": { - "x": 38.400002, - "y": -1.600000 + "x": 24.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5746,7 +5746,7 @@ "id": "37", "seqid": 12, "position": { - "x": 36.800003, + "x": 23.000000, "y": -0.000000 }, "alias": "P", @@ -5757,7 +5757,7 @@ "id": "38", "seqid": 14, "position": { - "x": 41.600002, + "x": 26.000000, "y": -0.000000 }, "alias": "dR", @@ -5768,8 +5768,8 @@ "id": "39", "seqid": 14, "position": { - "x": 41.600002, - "y": -1.600000 + "x": 26.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -5779,7 +5779,7 @@ "id": "40", "seqid": 13, "position": { - "x": 40.000004, + "x": 25.000000, "y": -0.000000 }, "alias": "P", @@ -5790,7 +5790,7 @@ "id": "41", "seqid": 15, "position": { - "x": 44.799999, + "x": 28.000000, "y": -0.000000 }, "alias": "dR", @@ -5801,8 +5801,8 @@ "id": "42", "seqid": 15, "position": { - "x": 44.799999, - "y": -1.600000 + "x": 28.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -5812,7 +5812,7 @@ "id": "43", "seqid": 14, "position": { - "x": 43.200001, + "x": 27.000000, "y": -0.000000 }, "alias": "P", @@ -5823,7 +5823,7 @@ "id": "44", "seqid": 16, "position": { - "x": 48.000000, + "x": 30.000000, "y": -0.000000 }, "alias": "dR", @@ -5834,8 +5834,8 @@ "id": "45", "seqid": 16, "position": { - "x": 48.000000, - "y": -1.600000 + "x": 30.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -5845,7 +5845,7 @@ "id": "46", "seqid": 15, "position": { - "x": 46.400002, + "x": 29.000000, "y": -0.000000 }, "alias": "P", @@ -5856,7 +5856,7 @@ "id": "47", "seqid": 17, "position": { - "x": 51.200001, + "x": 32.000000, "y": -0.000000 }, "alias": "dR", @@ -5867,8 +5867,8 @@ "id": "48", "seqid": 17, "position": { - "x": 51.200001, - "y": -1.600000 + "x": 32.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5878,7 +5878,7 @@ "id": "49", "seqid": 16, "position": { - "x": 49.600002, + "x": 31.000000, "y": -0.000000 }, "alias": "P", @@ -5889,7 +5889,7 @@ "id": "50", "seqid": 18, "position": { - "x": 54.400002, + "x": 34.000000, "y": -0.000000 }, "alias": "dR", @@ -5900,8 +5900,8 @@ "id": "51", "seqid": 18, "position": { - "x": 54.400002, - "y": -1.600000 + "x": 34.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5911,7 +5911,7 @@ "id": "52", "seqid": 17, "position": { - "x": 52.800003, + "x": 33.000000, "y": -0.000000 }, "alias": "P", @@ -5922,7 +5922,7 @@ "id": "53", "seqid": 19, "position": { - "x": 57.600002, + "x": 36.000000, "y": -0.000000 }, "alias": "dR", @@ -5933,8 +5933,8 @@ "id": "54", "seqid": 19, "position": { - "x": 57.600002, - "y": -1.600000 + "x": 36.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -5944,7 +5944,7 @@ "id": "55", "seqid": 18, "position": { - "x": 56.000004, + "x": 35.000000, "y": -0.000000 }, "alias": "P", @@ -5955,7 +5955,7 @@ "id": "56", "seqid": 20, "position": { - "x": 60.799999, + "x": 38.000000, "y": -0.000000 }, "alias": "dR", @@ -5966,8 +5966,8 @@ "id": "57", "seqid": 20, "position": { - "x": 60.799999, - "y": -1.600000 + "x": 38.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -5977,7 +5977,7 @@ "id": "58", "seqid": 19, "position": { - "x": 59.200001, + "x": 37.000000, "y": -0.000000 }, "alias": "P", @@ -5988,7 +5988,7 @@ "id": "59", "seqid": 21, "position": { - "x": 64.000000, + "x": 40.000000, "y": -0.000000 }, "alias": "dR", @@ -5999,8 +5999,8 @@ "id": "60", "seqid": 21, "position": { - "x": 64.000000, - "y": -1.600000 + "x": 40.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6010,7 +6010,7 @@ "id": "61", "seqid": 20, "position": { - "x": 62.400002, + "x": 39.000000, "y": -0.000000 }, "alias": "P", @@ -6021,7 +6021,7 @@ "id": "62", "seqid": 22, "position": { - "x": 67.200005, + "x": 42.000000, "y": -0.000000 }, "alias": "dR", @@ -6032,8 +6032,8 @@ "id": "63", "seqid": 22, "position": { - "x": 67.200005, - "y": -1.600000 + "x": 42.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6043,7 +6043,7 @@ "id": "64", "seqid": 21, "position": { - "x": 65.600006, + "x": 41.000000, "y": -0.000000 }, "alias": "P", @@ -6054,7 +6054,7 @@ "id": "65", "seqid": 23, "position": { - "x": 70.400002, + "x": 44.000000, "y": -0.000000 }, "alias": "dR", @@ -6065,8 +6065,8 @@ "id": "66", "seqid": 23, "position": { - "x": 70.400002, - "y": -1.600000 + "x": 44.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6076,7 +6076,7 @@ "id": "67", "seqid": 22, "position": { - "x": 68.800003, + "x": 43.000000, "y": -0.000000 }, "alias": "P", @@ -6087,7 +6087,7 @@ "id": "68", "seqid": 24, "position": { - "x": 73.599998, + "x": 46.000000, "y": -0.000000 }, "alias": "dR", @@ -6098,8 +6098,8 @@ "id": "69", "seqid": 24, "position": { - "x": 73.599998, - "y": -1.600000 + "x": 46.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6109,7 +6109,7 @@ "id": "70", "seqid": 23, "position": { - "x": 72.000000, + "x": 45.000000, "y": -0.000000 }, "alias": "P", @@ -6120,7 +6120,7 @@ "id": "71", "seqid": 25, "position": { - "x": 76.800003, + "x": 48.000000, "y": -0.000000 }, "alias": "dR", @@ -6131,8 +6131,8 @@ "id": "72", "seqid": 25, "position": { - "x": 76.800003, - "y": -1.600000 + "x": 48.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6142,7 +6142,7 @@ "id": "73", "seqid": 24, "position": { - "x": 75.200005, + "x": 47.000000, "y": -0.000000 }, "alias": "P", @@ -6153,7 +6153,7 @@ "id": "74", "seqid": 26, "position": { - "x": 80.000000, + "x": 50.000000, "y": -0.000000 }, "alias": "dR", @@ -6164,8 +6164,8 @@ "id": "75", "seqid": 26, "position": { - "x": 80.000000, - "y": -1.600000 + "x": 50.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6175,7 +6175,7 @@ "id": "76", "seqid": 25, "position": { - "x": 78.400002, + "x": 49.000000, "y": -0.000000 }, "alias": "P", @@ -6186,7 +6186,7 @@ "id": "77", "seqid": 27, "position": { - "x": 83.200005, + "x": 52.000000, "y": -0.000000 }, "alias": "dR", @@ -6197,8 +6197,8 @@ "id": "78", "seqid": 27, "position": { - "x": 83.200005, - "y": -1.600000 + "x": 52.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6208,7 +6208,7 @@ "id": "79", "seqid": 26, "position": { - "x": 81.600006, + "x": 51.000000, "y": -0.000000 }, "alias": "P", @@ -6219,7 +6219,7 @@ "id": "80", "seqid": 28, "position": { - "x": 86.400002, + "x": 54.000000, "y": -0.000000 }, "alias": "dR", @@ -6230,8 +6230,8 @@ "id": "81", "seqid": 28, "position": { - "x": 86.400002, - "y": -1.600000 + "x": 54.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6241,7 +6241,7 @@ "id": "82", "seqid": 27, "position": { - "x": 84.800003, + "x": 53.000000, "y": -0.000000 }, "alias": "P", @@ -6252,7 +6252,7 @@ "id": "83", "seqid": 29, "position": { - "x": 89.599998, + "x": 56.000000, "y": -0.000000 }, "alias": "dR", @@ -6263,8 +6263,8 @@ "id": "84", "seqid": 29, "position": { - "x": 89.599998, - "y": -1.600000 + "x": 56.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6274,7 +6274,7 @@ "id": "85", "seqid": 28, "position": { - "x": 88.000000, + "x": 55.000000, "y": -0.000000 }, "alias": "P", @@ -6285,7 +6285,7 @@ "id": "86", "seqid": 30, "position": { - "x": 92.800003, + "x": 58.000000, "y": -0.000000 }, "alias": "dR", @@ -6296,8 +6296,8 @@ "id": "87", "seqid": 30, "position": { - "x": 92.800003, - "y": -1.600000 + "x": 58.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6307,7 +6307,7 @@ "id": "88", "seqid": 29, "position": { - "x": 91.200005, + "x": 57.000000, "y": -0.000000 }, "alias": "P", @@ -6318,7 +6318,7 @@ "id": "89", "seqid": 31, "position": { - "x": 96.000000, + "x": 60.000000, "y": -0.000000 }, "alias": "dR", @@ -6329,8 +6329,8 @@ "id": "90", "seqid": 31, "position": { - "x": 96.000000, - "y": -1.600000 + "x": 60.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6340,7 +6340,7 @@ "id": "91", "seqid": 30, "position": { - "x": 94.400002, + "x": 59.000000, "y": -0.000000 }, "alias": "P", @@ -6351,7 +6351,7 @@ "id": "92", "seqid": 32, "position": { - "x": 99.200005, + "x": 62.000000, "y": -0.000000 }, "alias": "dR", @@ -6362,8 +6362,8 @@ "id": "93", "seqid": 32, "position": { - "x": 99.200005, - "y": -1.600000 + "x": 62.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6373,7 +6373,7 @@ "id": "94", "seqid": 31, "position": { - "x": 97.600006, + "x": 61.000000, "y": -0.000000 }, "alias": "P", @@ -6384,7 +6384,7 @@ "id": "95", "seqid": 33, "position": { - "x": 102.400002, + "x": 64.000000, "y": -0.000000 }, "alias": "dR", @@ -6395,8 +6395,8 @@ "id": "96", "seqid": 33, "position": { - "x": 102.400002, - "y": -1.600000 + "x": 64.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6406,7 +6406,7 @@ "id": "97", "seqid": 32, "position": { - "x": 100.800003, + "x": 63.000000, "y": -0.000000 }, "alias": "P", @@ -6417,7 +6417,7 @@ "id": "98", "seqid": 34, "position": { - "x": 105.599998, + "x": 66.000000, "y": -0.000000 }, "alias": "dR", @@ -6428,8 +6428,8 @@ "id": "99", "seqid": 34, "position": { - "x": 105.599998, - "y": -1.600000 + "x": 66.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6439,7 +6439,7 @@ "id": "100", "seqid": 33, "position": { - "x": 104.000000, + "x": 65.000000, "y": -0.000000 }, "alias": "P", @@ -6450,7 +6450,7 @@ "id": "101", "seqid": 35, "position": { - "x": 108.800003, + "x": 68.000000, "y": -0.000000 }, "alias": "dR", @@ -6461,8 +6461,8 @@ "id": "102", "seqid": 35, "position": { - "x": 108.800003, - "y": -1.600000 + "x": 68.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6472,7 +6472,7 @@ "id": "103", "seqid": 34, "position": { - "x": 107.200005, + "x": 67.000000, "y": -0.000000 }, "alias": "P", @@ -6483,7 +6483,7 @@ "id": "104", "seqid": 36, "position": { - "x": 112.000000, + "x": 70.000000, "y": -0.000000 }, "alias": "dR", @@ -6494,8 +6494,8 @@ "id": "105", "seqid": 36, "position": { - "x": 112.000000, - "y": -1.600000 + "x": 70.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6505,7 +6505,7 @@ "id": "106", "seqid": 35, "position": { - "x": 110.400002, + "x": 69.000000, "y": -0.000000 }, "alias": "P", @@ -6516,7 +6516,7 @@ "id": "107", "seqid": 37, "position": { - "x": 115.200005, + "x": 72.000000, "y": -0.000000 }, "alias": "dR", @@ -6527,8 +6527,8 @@ "id": "108", "seqid": 37, "position": { - "x": 115.200005, - "y": -1.600000 + "x": 72.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6538,7 +6538,7 @@ "id": "109", "seqid": 36, "position": { - "x": 113.600006, + "x": 71.000000, "y": -0.000000 }, "alias": "P", @@ -6549,7 +6549,7 @@ "id": "110", "seqid": 38, "position": { - "x": 118.400002, + "x": 74.000000, "y": -0.000000 }, "alias": "dR", @@ -6560,8 +6560,8 @@ "id": "111", "seqid": 38, "position": { - "x": 118.400002, - "y": -1.600000 + "x": 74.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6571,7 +6571,7 @@ "id": "112", "seqid": 37, "position": { - "x": 116.800003, + "x": 73.000000, "y": -0.000000 }, "alias": "P", @@ -6582,7 +6582,7 @@ "id": "113", "seqid": 39, "position": { - "x": 121.599998, + "x": 76.000000, "y": -0.000000 }, "alias": "dR", @@ -6593,8 +6593,8 @@ "id": "114", "seqid": 39, "position": { - "x": 121.599998, - "y": -1.600000 + "x": 76.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6604,7 +6604,7 @@ "id": "115", "seqid": 38, "position": { - "x": 120.000000, + "x": 75.000000, "y": -0.000000 }, "alias": "P", @@ -6615,7 +6615,7 @@ "id": "116", "seqid": 40, "position": { - "x": 124.800003, + "x": 78.000000, "y": -0.000000 }, "alias": "dR", @@ -6626,8 +6626,8 @@ "id": "117", "seqid": 40, "position": { - "x": 124.800003, - "y": -1.600000 + "x": 78.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6637,7 +6637,7 @@ "id": "118", "seqid": 39, "position": { - "x": 123.200005, + "x": 77.000000, "y": -0.000000 }, "alias": "P", @@ -6648,7 +6648,7 @@ "id": "119", "seqid": 41, "position": { - "x": 128.000000, + "x": 80.000000, "y": -0.000000 }, "alias": "dR", @@ -6659,8 +6659,8 @@ "id": "120", "seqid": 41, "position": { - "x": 128.000000, - "y": -1.600000 + "x": 80.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6670,7 +6670,7 @@ "id": "121", "seqid": 40, "position": { - "x": 126.400002, + "x": 79.000000, "y": -0.000000 }, "alias": "P", @@ -6681,7 +6681,7 @@ "id": "122", "seqid": 42, "position": { - "x": 131.199997, + "x": 82.000000, "y": -0.000000 }, "alias": "dR", @@ -6692,8 +6692,8 @@ "id": "123", "seqid": 42, "position": { - "x": 131.199997, - "y": -1.600000 + "x": 82.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6703,7 +6703,7 @@ "id": "124", "seqid": 41, "position": { - "x": 129.599991, + "x": 81.000000, "y": -0.000000 }, "alias": "P", @@ -6714,7 +6714,7 @@ "id": "125", "seqid": 43, "position": { - "x": 134.400009, + "x": 84.000000, "y": -0.000000 }, "alias": "dR", @@ -6725,8 +6725,8 @@ "id": "126", "seqid": 43, "position": { - "x": 134.400009, - "y": -1.600000 + "x": 84.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6736,7 +6736,7 @@ "id": "127", "seqid": 42, "position": { - "x": 132.800003, + "x": 83.000000, "y": -0.000000 }, "alias": "P", @@ -6747,7 +6747,7 @@ "id": "128", "seqid": 44, "position": { - "x": 137.600006, + "x": 86.000000, "y": -0.000000 }, "alias": "dR", @@ -6758,8 +6758,8 @@ "id": "129", "seqid": 44, "position": { - "x": 137.600006, - "y": -1.600000 + "x": 86.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6769,7 +6769,7 @@ "id": "130", "seqid": 43, "position": { - "x": 136.000000, + "x": 85.000000, "y": -0.000000 }, "alias": "P", @@ -6780,7 +6780,7 @@ "id": "131", "seqid": 45, "position": { - "x": 140.800003, + "x": 88.000000, "y": -0.000000 }, "alias": "dR", @@ -6791,8 +6791,8 @@ "id": "132", "seqid": 45, "position": { - "x": 140.800003, - "y": -1.600000 + "x": 88.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6802,7 +6802,7 @@ "id": "133", "seqid": 44, "position": { - "x": 139.199997, + "x": 87.000000, "y": -0.000000 }, "alias": "P", @@ -6813,7 +6813,7 @@ "id": "134", "seqid": 46, "position": { - "x": 144.000000, + "x": 90.000000, "y": -0.000000 }, "alias": "dR", @@ -6824,8 +6824,8 @@ "id": "135", "seqid": 46, "position": { - "x": 144.000000, - "y": -1.600000 + "x": 90.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6835,7 +6835,7 @@ "id": "136", "seqid": 45, "position": { - "x": 142.399994, + "x": 89.000000, "y": -0.000000 }, "alias": "P", @@ -6846,7 +6846,7 @@ "id": "137", "seqid": 47, "position": { - "x": 147.199997, + "x": 92.000000, "y": -0.000000 }, "alias": "dR", @@ -6857,8 +6857,8 @@ "id": "138", "seqid": 47, "position": { - "x": 147.199997, - "y": -1.600000 + "x": 92.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6868,7 +6868,7 @@ "id": "139", "seqid": 46, "position": { - "x": 145.599991, + "x": 91.000000, "y": -0.000000 }, "alias": "P", @@ -6879,7 +6879,7 @@ "id": "140", "seqid": 48, "position": { - "x": 150.400009, + "x": 94.000000, "y": -0.000000 }, "alias": "dR", @@ -6890,8 +6890,8 @@ "id": "141", "seqid": 48, "position": { - "x": 150.400009, - "y": -1.600000 + "x": 94.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -6901,7 +6901,7 @@ "id": "142", "seqid": 47, "position": { - "x": 148.800003, + "x": 93.000000, "y": -0.000000 }, "alias": "P", @@ -6912,7 +6912,7 @@ "id": "143", "seqid": 49, "position": { - "x": 153.600006, + "x": 96.000000, "y": -0.000000 }, "alias": "dR", @@ -6923,8 +6923,8 @@ "id": "144", "seqid": 49, "position": { - "x": 153.600006, - "y": -1.600000 + "x": 96.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6934,7 +6934,7 @@ "id": "145", "seqid": 48, "position": { - "x": 152.000000, + "x": 95.000000, "y": -0.000000 }, "alias": "P", @@ -6945,7 +6945,7 @@ "id": "146", "seqid": 50, "position": { - "x": 156.800003, + "x": 98.000000, "y": -0.000000 }, "alias": "dR", @@ -6956,8 +6956,8 @@ "id": "147", "seqid": 50, "position": { - "x": 156.800003, - "y": -1.600000 + "x": 98.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6967,7 +6967,7 @@ "id": "148", "seqid": 49, "position": { - "x": 155.199997, + "x": 97.000000, "y": -0.000000 }, "alias": "P", @@ -6978,7 +6978,7 @@ "id": "149", "seqid": 51, "position": { - "x": 160.000000, + "x": 100.000000, "y": -0.000000 }, "alias": "dR", @@ -6989,8 +6989,8 @@ "id": "150", "seqid": 51, "position": { - "x": 160.000000, - "y": -1.600000 + "x": 100.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7000,7 +7000,7 @@ "id": "151", "seqid": 50, "position": { - "x": 158.399994, + "x": 99.000000, "y": -0.000000 }, "alias": "P", @@ -7011,7 +7011,7 @@ "id": "152", "seqid": 52, "position": { - "x": 163.199997, + "x": 102.000000, "y": -0.000000 }, "alias": "dR", @@ -7022,8 +7022,8 @@ "id": "153", "seqid": 52, "position": { - "x": 163.199997, - "y": -1.600000 + "x": 102.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7033,7 +7033,7 @@ "id": "154", "seqid": 51, "position": { - "x": 161.599991, + "x": 101.000000, "y": -0.000000 }, "alias": "P", @@ -7044,7 +7044,7 @@ "id": "155", "seqid": 53, "position": { - "x": 166.400009, + "x": 104.000000, "y": -0.000000 }, "alias": "dR", @@ -7055,8 +7055,8 @@ "id": "156", "seqid": 53, "position": { - "x": 166.400009, - "y": -1.600000 + "x": 104.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7066,7 +7066,7 @@ "id": "157", "seqid": 52, "position": { - "x": 164.800003, + "x": 103.000000, "y": -0.000000 }, "alias": "P", @@ -7077,7 +7077,7 @@ "id": "158", "seqid": 54, "position": { - "x": 169.600006, + "x": 106.000000, "y": -0.000000 }, "alias": "dR", @@ -7088,8 +7088,8 @@ "id": "159", "seqid": 54, "position": { - "x": 169.600006, - "y": -1.600000 + "x": 106.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7099,7 +7099,7 @@ "id": "160", "seqid": 53, "position": { - "x": 168.000000, + "x": 105.000000, "y": -0.000000 }, "alias": "P", @@ -7110,7 +7110,7 @@ "id": "161", "seqid": 55, "position": { - "x": 172.800003, + "x": 108.000000, "y": -0.000000 }, "alias": "dR", @@ -7121,8 +7121,8 @@ "id": "162", "seqid": 55, "position": { - "x": 172.800003, - "y": -1.600000 + "x": 108.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7132,7 +7132,7 @@ "id": "163", "seqid": 54, "position": { - "x": 171.199997, + "x": 107.000000, "y": -0.000000 }, "alias": "P", @@ -7143,7 +7143,7 @@ "id": "164", "seqid": 56, "position": { - "x": 176.000000, + "x": 110.000000, "y": -0.000000 }, "alias": "dR", @@ -7154,8 +7154,8 @@ "id": "165", "seqid": 56, "position": { - "x": 176.000000, - "y": -1.600000 + "x": 110.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7165,7 +7165,7 @@ "id": "166", "seqid": 55, "position": { - "x": 174.399994, + "x": 109.000000, "y": -0.000000 }, "alias": "P", @@ -7176,7 +7176,7 @@ "id": "167", "seqid": 57, "position": { - "x": 179.199997, + "x": 112.000000, "y": -0.000000 }, "alias": "dR", @@ -7187,8 +7187,8 @@ "id": "168", "seqid": 57, "position": { - "x": 179.199997, - "y": -1.600000 + "x": 112.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7198,7 +7198,7 @@ "id": "169", "seqid": 56, "position": { - "x": 177.599991, + "x": 111.000000, "y": -0.000000 }, "alias": "P", @@ -7209,7 +7209,7 @@ "id": "170", "seqid": 58, "position": { - "x": 182.400009, + "x": 114.000000, "y": -0.000000 }, "alias": "dR", @@ -7220,8 +7220,8 @@ "id": "171", "seqid": 58, "position": { - "x": 182.400009, - "y": -1.600000 + "x": 114.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7231,7 +7231,7 @@ "id": "172", "seqid": 57, "position": { - "x": 180.800003, + "x": 113.000000, "y": -0.000000 }, "alias": "P", @@ -7242,7 +7242,7 @@ "id": "173", "seqid": 59, "position": { - "x": 185.600006, + "x": 116.000000, "y": -0.000000 }, "alias": "dR", @@ -7253,8 +7253,8 @@ "id": "174", "seqid": 59, "position": { - "x": 185.600006, - "y": -1.600000 + "x": 116.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7264,7 +7264,7 @@ "id": "175", "seqid": 58, "position": { - "x": 184.000000, + "x": 115.000000, "y": -0.000000 }, "alias": "P", @@ -7275,7 +7275,7 @@ "id": "176", "seqid": 60, "position": { - "x": 188.800003, + "x": 118.000000, "y": -0.000000 }, "alias": "dR", @@ -7286,8 +7286,8 @@ "id": "177", "seqid": 60, "position": { - "x": 188.800003, - "y": -1.600000 + "x": 118.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7297,7 +7297,7 @@ "id": "178", "seqid": 59, "position": { - "x": 187.199997, + "x": 117.000000, "y": -0.000000 }, "alias": "P", @@ -7308,7 +7308,7 @@ "id": "179", "seqid": 61, "position": { - "x": 192.000000, + "x": 120.000000, "y": -0.000000 }, "alias": "dR", @@ -7319,8 +7319,8 @@ "id": "180", "seqid": 61, "position": { - "x": 192.000000, - "y": -1.600000 + "x": 120.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7330,7 +7330,7 @@ "id": "181", "seqid": 60, "position": { - "x": 190.399994, + "x": 119.000000, "y": -0.000000 }, "alias": "P", @@ -7341,7 +7341,7 @@ "id": "182", "seqid": 62, "position": { - "x": 195.199997, + "x": 122.000000, "y": -0.000000 }, "alias": "dR", @@ -7352,8 +7352,8 @@ "id": "183", "seqid": 62, "position": { - "x": 195.199997, - "y": -1.600000 + "x": 122.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7363,7 +7363,7 @@ "id": "184", "seqid": 61, "position": { - "x": 193.599991, + "x": 121.000000, "y": -0.000000 }, "alias": "P", @@ -7374,7 +7374,7 @@ "id": "185", "seqid": 63, "position": { - "x": 198.400009, + "x": 124.000000, "y": -0.000000 }, "alias": "dR", @@ -7385,8 +7385,8 @@ "id": "186", "seqid": 63, "position": { - "x": 198.400009, - "y": -1.600000 + "x": 124.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7396,7 +7396,7 @@ "id": "187", "seqid": 62, "position": { - "x": 196.800003, + "x": 123.000000, "y": -0.000000 }, "alias": "P", @@ -7407,7 +7407,7 @@ "id": "188", "seqid": 64, "position": { - "x": 201.600006, + "x": 126.000000, "y": -0.000000 }, "alias": "dR", @@ -7418,8 +7418,8 @@ "id": "189", "seqid": 64, "position": { - "x": 201.600006, - "y": -1.600000 + "x": 126.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7429,7 +7429,7 @@ "id": "190", "seqid": 63, "position": { - "x": 200.000000, + "x": 125.000000, "y": -0.000000 }, "alias": "P", @@ -7440,7 +7440,7 @@ "id": "191", "seqid": 65, "position": { - "x": 204.800003, + "x": 128.000000, "y": -0.000000 }, "alias": "dR", @@ -7451,8 +7451,8 @@ "id": "192", "seqid": 65, "position": { - "x": 204.800003, - "y": -1.600000 + "x": 128.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7462,7 +7462,7 @@ "id": "193", "seqid": 64, "position": { - "x": 203.199997, + "x": 127.000000, "y": -0.000000 }, "alias": "P", @@ -7473,7 +7473,7 @@ "id": "194", "seqid": 66, "position": { - "x": 208.000000, + "x": 130.000000, "y": -0.000000 }, "alias": "dR", @@ -7484,8 +7484,8 @@ "id": "195", "seqid": 66, "position": { - "x": 208.000000, - "y": -1.600000 + "x": 130.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7495,7 +7495,7 @@ "id": "196", "seqid": 65, "position": { - "x": 206.399994, + "x": 129.000000, "y": -0.000000 }, "alias": "P", @@ -7506,7 +7506,7 @@ "id": "197", "seqid": 67, "position": { - "x": 211.199997, + "x": 132.000000, "y": -0.000000 }, "alias": "dR", @@ -7517,8 +7517,8 @@ "id": "198", "seqid": 67, "position": { - "x": 211.199997, - "y": -1.600000 + "x": 132.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7528,7 +7528,7 @@ "id": "199", "seqid": 66, "position": { - "x": 209.599991, + "x": 131.000000, "y": -0.000000 }, "alias": "P", @@ -7539,7 +7539,7 @@ "id": "200", "seqid": 68, "position": { - "x": 214.400009, + "x": 134.000000, "y": -0.000000 }, "alias": "dR", @@ -7550,8 +7550,8 @@ "id": "201", "seqid": 68, "position": { - "x": 214.400009, - "y": -1.600000 + "x": 134.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7561,7 +7561,7 @@ "id": "202", "seqid": 67, "position": { - "x": 212.800003, + "x": 133.000000, "y": -0.000000 }, "alias": "P", @@ -7572,7 +7572,7 @@ "id": "203", "seqid": 69, "position": { - "x": 217.600006, + "x": 136.000000, "y": -0.000000 }, "alias": "dR", @@ -7583,8 +7583,8 @@ "id": "204", "seqid": 69, "position": { - "x": 217.600006, - "y": -1.600000 + "x": 136.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7594,7 +7594,7 @@ "id": "205", "seqid": 68, "position": { - "x": 216.000000, + "x": 135.000000, "y": -0.000000 }, "alias": "P", @@ -7605,7 +7605,7 @@ "id": "206", "seqid": 70, "position": { - "x": 220.800003, + "x": 138.000000, "y": -0.000000 }, "alias": "dR", @@ -7616,8 +7616,8 @@ "id": "207", "seqid": 70, "position": { - "x": 220.800003, - "y": -1.600000 + "x": 138.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7627,7 +7627,7 @@ "id": "208", "seqid": 69, "position": { - "x": 219.199997, + "x": 137.000000, "y": -0.000000 }, "alias": "P", @@ -7638,7 +7638,7 @@ "id": "209", "seqid": 71, "position": { - "x": 224.000000, + "x": 140.000000, "y": -0.000000 }, "alias": "dR", @@ -7649,8 +7649,8 @@ "id": "210", "seqid": 71, "position": { - "x": 224.000000, - "y": -1.600000 + "x": 140.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7660,7 +7660,7 @@ "id": "211", "seqid": 70, "position": { - "x": 222.399994, + "x": 139.000000, "y": -0.000000 }, "alias": "P", @@ -7671,7 +7671,7 @@ "id": "212", "seqid": 72, "position": { - "x": 227.199997, + "x": 142.000000, "y": -0.000000 }, "alias": "dR", @@ -7682,8 +7682,8 @@ "id": "213", "seqid": 72, "position": { - "x": 227.199997, - "y": -1.600000 + "x": 142.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7693,7 +7693,7 @@ "id": "214", "seqid": 71, "position": { - "x": 225.599991, + "x": 141.000000, "y": -0.000000 }, "alias": "P", @@ -7704,7 +7704,7 @@ "id": "215", "seqid": 73, "position": { - "x": 230.400009, + "x": 144.000000, "y": -0.000000 }, "alias": "dR", @@ -7715,8 +7715,8 @@ "id": "216", "seqid": 73, "position": { - "x": 230.400009, - "y": -1.600000 + "x": 144.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7726,7 +7726,7 @@ "id": "217", "seqid": 72, "position": { - "x": 228.800003, + "x": 143.000000, "y": -0.000000 }, "alias": "P", @@ -7737,7 +7737,7 @@ "id": "218", "seqid": 74, "position": { - "x": 233.600006, + "x": 146.000000, "y": -0.000000 }, "alias": "dR", @@ -7748,8 +7748,8 @@ "id": "219", "seqid": 74, "position": { - "x": 233.600006, - "y": -1.600000 + "x": 146.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7759,7 +7759,7 @@ "id": "220", "seqid": 73, "position": { - "x": 232.000000, + "x": 145.000000, "y": -0.000000 }, "alias": "P", @@ -7770,7 +7770,7 @@ "id": "221", "seqid": 75, "position": { - "x": 236.800003, + "x": 148.000000, "y": -0.000000 }, "alias": "dR", @@ -7781,8 +7781,8 @@ "id": "222", "seqid": 75, "position": { - "x": 236.800003, - "y": -1.600000 + "x": 148.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7792,7 +7792,7 @@ "id": "223", "seqid": 74, "position": { - "x": 235.199997, + "x": 147.000000, "y": -0.000000 }, "alias": "P", @@ -7803,7 +7803,7 @@ "id": "224", "seqid": 76, "position": { - "x": 240.000000, + "x": 150.000000, "y": -0.000000 }, "alias": "dR", @@ -7814,8 +7814,8 @@ "id": "225", "seqid": 76, "position": { - "x": 240.000000, - "y": -1.600000 + "x": 150.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7825,7 +7825,7 @@ "id": "226", "seqid": 75, "position": { - "x": 238.399994, + "x": 149.000000, "y": -0.000000 }, "alias": "P", @@ -7836,7 +7836,7 @@ "id": "227", "seqid": 77, "position": { - "x": 243.199997, + "x": 152.000000, "y": -0.000000 }, "alias": "dR", @@ -7847,8 +7847,8 @@ "id": "228", "seqid": 77, "position": { - "x": 243.199997, - "y": -1.600000 + "x": 152.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7858,7 +7858,7 @@ "id": "229", "seqid": 76, "position": { - "x": 241.599991, + "x": 151.000000, "y": -0.000000 }, "alias": "P", @@ -7869,7 +7869,7 @@ "id": "230", "seqid": 78, "position": { - "x": 246.400009, + "x": 154.000000, "y": -0.000000 }, "alias": "dR", @@ -7880,8 +7880,8 @@ "id": "231", "seqid": 78, "position": { - "x": 246.400009, - "y": -1.600000 + "x": 154.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7891,7 +7891,7 @@ "id": "232", "seqid": 77, "position": { - "x": 244.800003, + "x": 153.000000, "y": -0.000000 }, "alias": "P", @@ -7902,7 +7902,7 @@ "id": "233", "seqid": 79, "position": { - "x": 249.600006, + "x": 156.000000, "y": -0.000000 }, "alias": "dR", @@ -7913,8 +7913,8 @@ "id": "234", "seqid": 79, "position": { - "x": 249.600006, - "y": -1.600000 + "x": 156.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -7924,7 +7924,7 @@ "id": "235", "seqid": 78, "position": { - "x": 248.000000, + "x": 155.000000, "y": -0.000000 }, "alias": "P", @@ -7935,7 +7935,7 @@ "id": "236", "seqid": 80, "position": { - "x": 252.800003, + "x": 158.000000, "y": -0.000000 }, "alias": "dR", @@ -7946,8 +7946,8 @@ "id": "237", "seqid": 80, "position": { - "x": 252.800003, - "y": -1.600000 + "x": 158.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7957,7 +7957,7 @@ "id": "238", "seqid": 79, "position": { - "x": 251.199997, + "x": 157.000000, "y": -0.000000 }, "alias": "P", @@ -7968,7 +7968,7 @@ "id": "239", "seqid": 81, "position": { - "x": 256.000000, + "x": 160.000000, "y": -0.000000 }, "alias": "dR", @@ -7979,8 +7979,8 @@ "id": "240", "seqid": 81, "position": { - "x": 256.000000, - "y": -1.600000 + "x": 160.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7990,7 +7990,7 @@ "id": "241", "seqid": 80, "position": { - "x": 254.399994, + "x": 159.000000, "y": -0.000000 }, "alias": "P", @@ -8001,7 +8001,7 @@ "id": "242", "seqid": 82, "position": { - "x": 259.200012, + "x": 162.000000, "y": -0.000000 }, "alias": "dR", @@ -8012,8 +8012,8 @@ "id": "243", "seqid": 82, "position": { - "x": 259.200012, - "y": -1.600000 + "x": 162.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8023,7 +8023,7 @@ "id": "244", "seqid": 81, "position": { - "x": 257.600006, + "x": 161.000000, "y": -0.000000 }, "alias": "P", @@ -8034,7 +8034,7 @@ "id": "245", "seqid": 83, "position": { - "x": 262.399994, + "x": 164.000000, "y": -0.000000 }, "alias": "dR", @@ -8045,8 +8045,8 @@ "id": "246", "seqid": 83, "position": { - "x": 262.399994, - "y": -1.600000 + "x": 164.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8056,7 +8056,7 @@ "id": "247", "seqid": 82, "position": { - "x": 260.799988, + "x": 163.000000, "y": -0.000000 }, "alias": "P", @@ -8067,7 +8067,7 @@ "id": "248", "seqid": 84, "position": { - "x": 265.600006, + "x": 166.000000, "y": -0.000000 }, "alias": "dR", @@ -8078,8 +8078,8 @@ "id": "249", "seqid": 84, "position": { - "x": 265.600006, - "y": -1.600000 + "x": 166.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8089,7 +8089,7 @@ "id": "250", "seqid": 83, "position": { - "x": 264.000000, + "x": 165.000000, "y": -0.000000 }, "alias": "P", @@ -8100,7 +8100,7 @@ "id": "251", "seqid": 85, "position": { - "x": 268.800018, + "x": 168.000000, "y": -0.000000 }, "alias": "dR", @@ -8111,8 +8111,8 @@ "id": "252", "seqid": 85, "position": { - "x": 268.800018, - "y": -1.600000 + "x": 168.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8122,7 +8122,7 @@ "id": "253", "seqid": 84, "position": { - "x": 267.200012, + "x": 167.000000, "y": -0.000000 }, "alias": "P", @@ -8133,7 +8133,7 @@ "id": "254", "seqid": 86, "position": { - "x": 272.000000, + "x": 170.000000, "y": -0.000000 }, "alias": "dR", @@ -8144,8 +8144,8 @@ "id": "255", "seqid": 86, "position": { - "x": 272.000000, - "y": -1.600000 + "x": 170.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8155,7 +8155,7 @@ "id": "256", "seqid": 85, "position": { - "x": 270.399994, + "x": 169.000000, "y": -0.000000 }, "alias": "P", @@ -8166,7 +8166,7 @@ "id": "257", "seqid": 87, "position": { - "x": 275.200012, + "x": 172.000000, "y": -0.000000 }, "alias": "dR", @@ -8177,8 +8177,8 @@ "id": "258", "seqid": 87, "position": { - "x": 275.200012, - "y": -1.600000 + "x": 172.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8188,7 +8188,7 @@ "id": "259", "seqid": 86, "position": { - "x": 273.600006, + "x": 171.000000, "y": -0.000000 }, "alias": "P", @@ -8199,7 +8199,7 @@ "id": "260", "seqid": 88, "position": { - "x": 278.399994, + "x": 174.000000, "y": -0.000000 }, "alias": "dR", @@ -8210,8 +8210,8 @@ "id": "261", "seqid": 88, "position": { - "x": 278.399994, - "y": -1.600000 + "x": 174.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8221,7 +8221,7 @@ "id": "262", "seqid": 87, "position": { - "x": 276.799988, + "x": 173.000000, "y": -0.000000 }, "alias": "P", @@ -8232,7 +8232,7 @@ "id": "263", "seqid": 89, "position": { - "x": 281.600006, + "x": 176.000000, "y": -0.000000 }, "alias": "dR", @@ -8243,8 +8243,8 @@ "id": "264", "seqid": 89, "position": { - "x": 281.600006, - "y": -1.600000 + "x": 176.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8254,7 +8254,7 @@ "id": "265", "seqid": 88, "position": { - "x": 280.000000, + "x": 175.000000, "y": -0.000000 }, "alias": "P", @@ -8265,7 +8265,7 @@ "id": "266", "seqid": 90, "position": { - "x": 284.800018, + "x": 178.000000, "y": -0.000000 }, "alias": "dR", @@ -8276,8 +8276,8 @@ "id": "267", "seqid": 90, "position": { - "x": 284.800018, - "y": -1.600000 + "x": 178.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8287,7 +8287,7 @@ "id": "268", "seqid": 89, "position": { - "x": 283.200012, + "x": 177.000000, "y": -0.000000 }, "alias": "P", @@ -8298,7 +8298,7 @@ "id": "269", "seqid": 91, "position": { - "x": 288.000000, + "x": 180.000000, "y": -0.000000 }, "alias": "dR", @@ -8309,8 +8309,8 @@ "id": "270", "seqid": 91, "position": { - "x": 288.000000, - "y": -1.600000 + "x": 180.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8320,7 +8320,7 @@ "id": "271", "seqid": 90, "position": { - "x": 286.399994, + "x": 179.000000, "y": -0.000000 }, "alias": "P", @@ -8331,7 +8331,7 @@ "id": "272", "seqid": 92, "position": { - "x": 291.200012, + "x": 182.000000, "y": -0.000000 }, "alias": "dR", @@ -8342,8 +8342,8 @@ "id": "273", "seqid": 92, "position": { - "x": 291.200012, - "y": -1.600000 + "x": 182.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8353,7 +8353,7 @@ "id": "274", "seqid": 91, "position": { - "x": 289.600006, + "x": 181.000000, "y": -0.000000 }, "alias": "P", @@ -8364,7 +8364,7 @@ "id": "275", "seqid": 93, "position": { - "x": 294.399994, + "x": 184.000000, "y": -0.000000 }, "alias": "dR", @@ -8375,8 +8375,8 @@ "id": "276", "seqid": 93, "position": { - "x": 294.399994, - "y": -1.600000 + "x": 184.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8386,7 +8386,7 @@ "id": "277", "seqid": 92, "position": { - "x": 292.799988, + "x": 183.000000, "y": -0.000000 }, "alias": "P", @@ -8397,7 +8397,7 @@ "id": "278", "seqid": 94, "position": { - "x": 297.600006, + "x": 186.000000, "y": -0.000000 }, "alias": "dR", @@ -8408,8 +8408,8 @@ "id": "279", "seqid": 94, "position": { - "x": 297.600006, - "y": -1.600000 + "x": 186.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8419,7 +8419,7 @@ "id": "280", "seqid": 93, "position": { - "x": 296.000000, + "x": 185.000000, "y": -0.000000 }, "alias": "P", @@ -8430,7 +8430,7 @@ "id": "281", "seqid": 95, "position": { - "x": 300.800018, + "x": 188.000000, "y": -0.000000 }, "alias": "dR", @@ -8441,8 +8441,8 @@ "id": "282", "seqid": 95, "position": { - "x": 300.800018, - "y": -1.600000 + "x": 188.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8452,7 +8452,7 @@ "id": "283", "seqid": 94, "position": { - "x": 299.200012, + "x": 187.000000, "y": -0.000000 }, "alias": "P", @@ -8463,7 +8463,7 @@ "id": "284", "seqid": 96, "position": { - "x": 304.000000, + "x": 190.000000, "y": -0.000000 }, "alias": "dR", @@ -8474,8 +8474,8 @@ "id": "285", "seqid": 96, "position": { - "x": 304.000000, - "y": -1.600000 + "x": 190.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8485,7 +8485,7 @@ "id": "286", "seqid": 95, "position": { - "x": 302.399994, + "x": 189.000000, "y": -0.000000 }, "alias": "P", @@ -8496,7 +8496,7 @@ "id": "287", "seqid": 97, "position": { - "x": 307.200012, + "x": 192.000000, "y": -0.000000 }, "alias": "dR", @@ -8507,8 +8507,8 @@ "id": "288", "seqid": 97, "position": { - "x": 307.200012, - "y": -1.600000 + "x": 192.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8518,7 +8518,7 @@ "id": "289", "seqid": 96, "position": { - "x": 305.600006, + "x": 191.000000, "y": -0.000000 }, "alias": "P", @@ -8529,7 +8529,7 @@ "id": "290", "seqid": 98, "position": { - "x": 310.399994, + "x": 194.000000, "y": -0.000000 }, "alias": "dR", @@ -8540,8 +8540,8 @@ "id": "291", "seqid": 98, "position": { - "x": 310.399994, - "y": -1.600000 + "x": 194.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8551,7 +8551,7 @@ "id": "292", "seqid": 97, "position": { - "x": 308.799988, + "x": 193.000000, "y": -0.000000 }, "alias": "P", @@ -8562,7 +8562,7 @@ "id": "293", "seqid": 99, "position": { - "x": 313.600006, + "x": 196.000000, "y": -0.000000 }, "alias": "dR", @@ -8573,8 +8573,8 @@ "id": "294", "seqid": 99, "position": { - "x": 313.600006, - "y": -1.600000 + "x": 196.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8584,7 +8584,7 @@ "id": "295", "seqid": 98, "position": { - "x": 312.000000, + "x": 195.000000, "y": -0.000000 }, "alias": "P", @@ -8595,7 +8595,7 @@ "id": "296", "seqid": 100, "position": { - "x": 316.800018, + "x": 198.000000, "y": -0.000000 }, "alias": "dR", @@ -8606,8 +8606,8 @@ "id": "297", "seqid": 100, "position": { - "x": 316.800018, - "y": -1.600000 + "x": 198.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8617,7 +8617,7 @@ "id": "298", "seqid": 99, "position": { - "x": 315.200012, + "x": 197.000000, "y": -0.000000 }, "alias": "P", @@ -8628,7 +8628,7 @@ "id": "299", "seqid": 101, "position": { - "x": 320.000000, + "x": 200.000000, "y": -0.000000 }, "alias": "dR", @@ -8639,8 +8639,8 @@ "id": "300", "seqid": 101, "position": { - "x": 320.000000, - "y": -1.600000 + "x": 200.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8650,7 +8650,7 @@ "id": "301", "seqid": 100, "position": { - "x": 318.399994, + "x": 199.000000, "y": -0.000000 }, "alias": "P", @@ -8661,7 +8661,7 @@ "id": "302", "seqid": 102, "position": { - "x": 323.200012, + "x": 202.000000, "y": -0.000000 }, "alias": "dR", @@ -8672,8 +8672,8 @@ "id": "303", "seqid": 102, "position": { - "x": 323.200012, - "y": -1.600000 + "x": 202.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8683,7 +8683,7 @@ "id": "304", "seqid": 101, "position": { - "x": 321.600006, + "x": 201.000000, "y": -0.000000 }, "alias": "P", @@ -8694,7 +8694,7 @@ "id": "305", "seqid": 103, "position": { - "x": 326.399994, + "x": 204.000000, "y": -0.000000 }, "alias": "dR", @@ -8705,8 +8705,8 @@ "id": "306", "seqid": 103, "position": { - "x": 326.399994, - "y": -1.600000 + "x": 204.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8716,7 +8716,7 @@ "id": "307", "seqid": 102, "position": { - "x": 324.799988, + "x": 203.000000, "y": -0.000000 }, "alias": "P", @@ -8727,7 +8727,7 @@ "id": "308", "seqid": 104, "position": { - "x": 329.600006, + "x": 206.000000, "y": -0.000000 }, "alias": "dR", @@ -8738,8 +8738,8 @@ "id": "309", "seqid": 104, "position": { - "x": 329.600006, - "y": -1.600000 + "x": 206.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8749,7 +8749,7 @@ "id": "310", "seqid": 103, "position": { - "x": 328.000000, + "x": 205.000000, "y": -0.000000 }, "alias": "P", @@ -8760,7 +8760,7 @@ "id": "311", "seqid": 105, "position": { - "x": 332.800018, + "x": 208.000000, "y": -0.000000 }, "alias": "dR", @@ -8771,8 +8771,8 @@ "id": "312", "seqid": 105, "position": { - "x": 332.800018, - "y": -1.600000 + "x": 208.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8782,7 +8782,7 @@ "id": "313", "seqid": 104, "position": { - "x": 331.200012, + "x": 207.000000, "y": -0.000000 }, "alias": "P", @@ -8793,7 +8793,7 @@ "id": "314", "seqid": 106, "position": { - "x": 336.000000, + "x": 210.000000, "y": -0.000000 }, "alias": "dR", @@ -8804,8 +8804,8 @@ "id": "315", "seqid": 106, "position": { - "x": 336.000000, - "y": -1.600000 + "x": 210.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -8815,7 +8815,7 @@ "id": "316", "seqid": 105, "position": { - "x": 334.399994, + "x": 209.000000, "y": -0.000000 }, "alias": "P", @@ -8826,7 +8826,7 @@ "id": "317", "seqid": 107, "position": { - "x": 339.200012, + "x": 212.000000, "y": -0.000000 }, "alias": "dR", @@ -8837,8 +8837,8 @@ "id": "318", "seqid": 107, "position": { - "x": 339.200012, - "y": -1.600000 + "x": 212.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8848,7 +8848,7 @@ "id": "319", "seqid": 106, "position": { - "x": 337.600006, + "x": 211.000000, "y": -0.000000 }, "alias": "P", @@ -8859,7 +8859,7 @@ "id": "320", "seqid": 108, "position": { - "x": 342.399994, + "x": 214.000000, "y": -0.000000 }, "alias": "dR", @@ -8870,8 +8870,8 @@ "id": "321", "seqid": 108, "position": { - "x": 342.399994, - "y": -1.600000 + "x": 214.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8881,7 +8881,7 @@ "id": "322", "seqid": 107, "position": { - "x": 340.799988, + "x": 213.000000, "y": -0.000000 }, "alias": "P", @@ -8892,7 +8892,7 @@ "id": "323", "seqid": 109, "position": { - "x": 345.600006, + "x": 216.000000, "y": -0.000000 }, "alias": "dR", @@ -8903,8 +8903,8 @@ "id": "324", "seqid": 109, "position": { - "x": 345.600006, - "y": -1.600000 + "x": 216.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8914,7 +8914,7 @@ "id": "325", "seqid": 108, "position": { - "x": 344.000000, + "x": 215.000000, "y": -0.000000 }, "alias": "P", @@ -8925,7 +8925,7 @@ "id": "326", "seqid": 110, "position": { - "x": 348.800018, + "x": 218.000000, "y": -0.000000 }, "alias": "dR", @@ -8936,8 +8936,8 @@ "id": "327", "seqid": 110, "position": { - "x": 348.800018, - "y": -1.600000 + "x": 218.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8947,7 +8947,7 @@ "id": "328", "seqid": 109, "position": { - "x": 347.200012, + "x": 217.000000, "y": -0.000000 }, "alias": "P", @@ -8958,7 +8958,7 @@ "id": "329", "seqid": 111, "position": { - "x": 352.000000, + "x": 220.000000, "y": -0.000000 }, "alias": "dR", @@ -8969,8 +8969,8 @@ "id": "330", "seqid": 111, "position": { - "x": 352.000000, - "y": -1.600000 + "x": 220.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8980,7 +8980,7 @@ "id": "331", "seqid": 110, "position": { - "x": 350.399994, + "x": 219.000000, "y": -0.000000 }, "alias": "P", @@ -8991,7 +8991,7 @@ "id": "332", "seqid": 112, "position": { - "x": 355.200012, + "x": 222.000000, "y": -0.000000 }, "alias": "dR", @@ -9002,8 +9002,8 @@ "id": "333", "seqid": 112, "position": { - "x": 355.200012, - "y": -1.600000 + "x": 222.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9013,7 +9013,7 @@ "id": "334", "seqid": 111, "position": { - "x": 353.600006, + "x": 221.000000, "y": -0.000000 }, "alias": "P", @@ -9024,7 +9024,7 @@ "id": "335", "seqid": 113, "position": { - "x": 358.399994, + "x": 224.000000, "y": -0.000000 }, "alias": "dR", @@ -9035,8 +9035,8 @@ "id": "336", "seqid": 113, "position": { - "x": 358.399994, - "y": -1.600000 + "x": 224.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9046,7 +9046,7 @@ "id": "337", "seqid": 112, "position": { - "x": 356.799988, + "x": 223.000000, "y": -0.000000 }, "alias": "P", @@ -9057,7 +9057,7 @@ "id": "338", "seqid": 114, "position": { - "x": 361.600006, + "x": 226.000000, "y": -0.000000 }, "alias": "dR", @@ -9068,8 +9068,8 @@ "id": "339", "seqid": 114, "position": { - "x": 361.600006, - "y": -1.600000 + "x": 226.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9079,7 +9079,7 @@ "id": "340", "seqid": 113, "position": { - "x": 360.000000, + "x": 225.000000, "y": -0.000000 }, "alias": "P", @@ -9090,7 +9090,7 @@ "id": "341", "seqid": 115, "position": { - "x": 364.800018, + "x": 228.000000, "y": -0.000000 }, "alias": "dR", @@ -9101,8 +9101,8 @@ "id": "342", "seqid": 115, "position": { - "x": 364.800018, - "y": -1.600000 + "x": 228.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9112,7 +9112,7 @@ "id": "343", "seqid": 114, "position": { - "x": 363.200012, + "x": 227.000000, "y": -0.000000 }, "alias": "P", @@ -9123,7 +9123,7 @@ "id": "344", "seqid": 116, "position": { - "x": 368.000000, + "x": 230.000000, "y": -0.000000 }, "alias": "dR", @@ -9134,8 +9134,8 @@ "id": "345", "seqid": 116, "position": { - "x": 368.000000, - "y": -1.600000 + "x": 230.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9145,7 +9145,7 @@ "id": "346", "seqid": 115, "position": { - "x": 366.399994, + "x": 229.000000, "y": -0.000000 }, "alias": "P", @@ -9156,7 +9156,7 @@ "id": "347", "seqid": 117, "position": { - "x": 371.200012, + "x": 232.000000, "y": -0.000000 }, "alias": "dR", @@ -9167,8 +9167,8 @@ "id": "348", "seqid": 117, "position": { - "x": 371.200012, - "y": -1.600000 + "x": 232.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9178,7 +9178,7 @@ "id": "349", "seqid": 116, "position": { - "x": 369.600006, + "x": 231.000000, "y": -0.000000 }, "alias": "P", @@ -9189,7 +9189,7 @@ "id": "350", "seqid": 118, "position": { - "x": 374.399994, + "x": 234.000000, "y": -0.000000 }, "alias": "dR", @@ -9200,8 +9200,8 @@ "id": "351", "seqid": 118, "position": { - "x": 374.399994, - "y": -1.600000 + "x": 234.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9211,7 +9211,7 @@ "id": "352", "seqid": 117, "position": { - "x": 372.799988, + "x": 233.000000, "y": -0.000000 }, "alias": "P", @@ -9222,7 +9222,7 @@ "id": "353", "seqid": 119, "position": { - "x": 377.600006, + "x": 236.000000, "y": -0.000000 }, "alias": "dR", @@ -9233,8 +9233,8 @@ "id": "354", "seqid": 119, "position": { - "x": 377.600006, - "y": -1.600000 + "x": 236.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9244,7 +9244,7 @@ "id": "355", "seqid": 118, "position": { - "x": 376.000000, + "x": 235.000000, "y": -0.000000 }, "alias": "P", @@ -9255,7 +9255,7 @@ "id": "356", "seqid": 120, "position": { - "x": 380.800018, + "x": 238.000000, "y": -0.000000 }, "alias": "dR", @@ -9266,8 +9266,8 @@ "id": "357", "seqid": 120, "position": { - "x": 380.800018, - "y": -1.600000 + "x": 238.000000, + "y": -1.000000 }, "alias": "T", "templateId": "T___Thymine" @@ -9277,7 +9277,7 @@ "id": "358", "seqid": 119, "position": { - "x": 379.200012, + "x": 237.000000, "y": -0.000000 }, "alias": "P", @@ -9288,7 +9288,7 @@ "id": "359", "seqid": 121, "position": { - "x": 384.000000, + "x": 240.000000, "y": -0.000000 }, "alias": "dR", @@ -9299,8 +9299,8 @@ "id": "360", "seqid": 121, "position": { - "x": 384.000000, - "y": -1.600000 + "x": 240.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9310,7 +9310,7 @@ "id": "361", "seqid": 120, "position": { - "x": 382.399994, + "x": 239.000000, "y": -0.000000 }, "alias": "P", @@ -9321,7 +9321,7 @@ "id": "362", "seqid": 122, "position": { - "x": 387.200012, + "x": 242.000000, "y": -0.000000 }, "alias": "dR", @@ -9332,8 +9332,8 @@ "id": "363", "seqid": 122, "position": { - "x": 387.200012, - "y": -1.600000 + "x": 242.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9343,7 +9343,7 @@ "id": "364", "seqid": 121, "position": { - "x": 385.600006, + "x": 241.000000, "y": -0.000000 }, "alias": "P", @@ -9354,7 +9354,7 @@ "id": "365", "seqid": 123, "position": { - "x": 390.399994, + "x": 244.000000, "y": -0.000000 }, "alias": "dR", @@ -9365,8 +9365,8 @@ "id": "366", "seqid": 123, "position": { - "x": 390.399994, - "y": -1.600000 + "x": 244.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9376,7 +9376,7 @@ "id": "367", "seqid": 122, "position": { - "x": 388.799988, + "x": 243.000000, "y": -0.000000 }, "alias": "P", @@ -9387,7 +9387,7 @@ "id": "368", "seqid": 124, "position": { - "x": 393.600006, + "x": 246.000000, "y": -0.000000 }, "alias": "dR", @@ -9398,8 +9398,8 @@ "id": "369", "seqid": 124, "position": { - "x": 393.600006, - "y": -1.600000 + "x": 246.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9409,7 +9409,7 @@ "id": "370", "seqid": 123, "position": { - "x": 392.000000, + "x": 245.000000, "y": -0.000000 }, "alias": "P", @@ -9420,7 +9420,7 @@ "id": "371", "seqid": 125, "position": { - "x": 396.800018, + "x": 248.000000, "y": -0.000000 }, "alias": "dR", @@ -9431,8 +9431,8 @@ "id": "372", "seqid": 125, "position": { - "x": 396.800018, - "y": -1.600000 + "x": 248.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9442,7 +9442,7 @@ "id": "373", "seqid": 124, "position": { - "x": 395.200012, + "x": 247.000000, "y": -0.000000 }, "alias": "P", @@ -9453,7 +9453,7 @@ "id": "374", "seqid": 126, "position": { - "x": 400.000000, + "x": 250.000000, "y": -0.000000 }, "alias": "dR", @@ -9464,8 +9464,8 @@ "id": "375", "seqid": 126, "position": { - "x": 400.000000, - "y": -1.600000 + "x": 250.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9475,7 +9475,7 @@ "id": "376", "seqid": 125, "position": { - "x": 398.399994, + "x": 249.000000, "y": -0.000000 }, "alias": "P", @@ -9486,7 +9486,7 @@ "id": "377", "seqid": 127, "position": { - "x": 403.200012, + "x": 252.000000, "y": -0.000000 }, "alias": "dR", @@ -9497,8 +9497,8 @@ "id": "378", "seqid": 127, "position": { - "x": 403.200012, - "y": -1.600000 + "x": 252.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9508,7 +9508,7 @@ "id": "379", "seqid": 126, "position": { - "x": 401.600006, + "x": 251.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/formats/ref/test_peptide.ket b/api/tests/integration/tests/formats/ref/test_peptide.ket index 92575ae0fb..7479ed983a 100644 --- a/api/tests/integration/tests/formats/ref/test_peptide.ket +++ b/api/tests/integration/tests/formats/ref/test_peptide.ket @@ -7072,7 +7072,7 @@ "id": "1", "seqid": 2, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "I", @@ -7083,7 +7083,7 @@ "id": "2", "seqid": 3, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "I", @@ -7094,7 +7094,7 @@ "id": "3", "seqid": 4, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "G", @@ -7105,7 +7105,7 @@ "id": "4", "seqid": 5, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "Y", @@ -7116,7 +7116,7 @@ "id": "5", "seqid": 6, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "V", @@ -7127,7 +7127,7 @@ "id": "6", "seqid": 7, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "I", @@ -7138,7 +7138,7 @@ "id": "7", "seqid": 8, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "G", @@ -7149,7 +7149,7 @@ "id": "8", "seqid": 9, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "Q", @@ -7160,7 +7160,7 @@ "id": "9", "seqid": 10, "position": { - "x": 14.400001, + "x": 9.000000, "y": -0.000000 }, "alias": "A", @@ -7171,7 +7171,7 @@ "id": "10", "seqid": 11, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "T", @@ -7182,7 +7182,7 @@ "id": "11", "seqid": 12, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "T", @@ -7193,7 +7193,7 @@ "id": "12", "seqid": 13, "position": { - "x": 19.200001, + "x": 12.000000, "y": -0.000000 }, "alias": "Q", @@ -7204,7 +7204,7 @@ "id": "13", "seqid": 14, "position": { - "x": 20.800001, + "x": 13.000000, "y": -0.000000 }, "alias": "E", @@ -7215,7 +7215,7 @@ "id": "14", "seqid": 15, "position": { - "x": 22.400000, + "x": 14.000000, "y": -0.000000 }, "alias": "A", @@ -7226,7 +7226,7 @@ "id": "15", "seqid": 16, "position": { - "x": 24.000000, + "x": 15.000000, "y": -0.000000 }, "alias": "L", @@ -7237,7 +7237,7 @@ "id": "16", "seqid": 17, "position": { - "x": 25.600000, + "x": 16.000000, "y": -0.000000 }, "alias": "I", @@ -7248,7 +7248,7 @@ "id": "17", "seqid": 18, "position": { - "x": 27.200001, + "x": 17.000000, "y": -0.000000 }, "alias": "L", @@ -7259,7 +7259,7 @@ "id": "18", "seqid": 19, "position": { - "x": 28.800001, + "x": 18.000000, "y": -0.000000 }, "alias": "A", @@ -7270,7 +7270,7 @@ "id": "19", "seqid": 20, "position": { - "x": 30.400000, + "x": 19.000000, "y": -0.000000 }, "alias": "E", @@ -7281,7 +7281,7 @@ "id": "20", "seqid": 21, "position": { - "x": 32.000000, + "x": 20.000000, "y": -0.000000 }, "alias": "R", @@ -7292,7 +7292,7 @@ "id": "21", "seqid": 22, "position": { - "x": 33.600002, + "x": 21.000000, "y": -0.000000 }, "alias": "P", @@ -7303,7 +7303,7 @@ "id": "22", "seqid": 23, "position": { - "x": 35.200001, + "x": 22.000000, "y": -0.000000 }, "alias": "V", @@ -7314,7 +7314,7 @@ "id": "23", "seqid": 24, "position": { - "x": 36.799999, + "x": 23.000000, "y": -0.000000 }, "alias": "R", @@ -7325,7 +7325,7 @@ "id": "24", "seqid": 25, "position": { - "x": 38.400002, + "x": 24.000000, "y": -0.000000 }, "alias": "L", @@ -7336,7 +7336,7 @@ "id": "25", "seqid": 26, "position": { - "x": 40.000000, + "x": 25.000000, "y": -0.000000 }, "alias": "G", @@ -7347,7 +7347,7 @@ "id": "26", "seqid": 27, "position": { - "x": 41.600002, + "x": 26.000000, "y": -0.000000 }, "alias": "T", @@ -7358,7 +7358,7 @@ "id": "27", "seqid": 28, "position": { - "x": 43.200001, + "x": 27.000000, "y": -0.000000 }, "alias": "Y", @@ -7369,7 +7369,7 @@ "id": "28", "seqid": 29, "position": { - "x": 44.799999, + "x": 28.000000, "y": -0.000000 }, "alias": "V", @@ -7380,7 +7380,7 @@ "id": "29", "seqid": 30, "position": { - "x": 46.400002, + "x": 29.000000, "y": -0.000000 }, "alias": "V", @@ -7391,7 +7391,7 @@ "id": "30", "seqid": 31, "position": { - "x": 48.000000, + "x": 30.000000, "y": -0.000000 }, "alias": "L", @@ -7402,7 +7402,7 @@ "id": "31", "seqid": 32, "position": { - "x": 49.600002, + "x": 31.000000, "y": -0.000000 }, "alias": "E", @@ -7413,7 +7413,7 @@ "id": "32", "seqid": 33, "position": { - "x": 51.200001, + "x": 32.000000, "y": -0.000000 }, "alias": "Y", @@ -7424,7 +7424,7 @@ "id": "33", "seqid": 34, "position": { - "x": 52.799999, + "x": 33.000000, "y": -0.000000 }, "alias": "D", @@ -7435,7 +7435,7 @@ "id": "34", "seqid": 35, "position": { - "x": 54.400002, + "x": 34.000000, "y": -0.000000 }, "alias": "N", @@ -7446,7 +7446,7 @@ "id": "35", "seqid": 36, "position": { - "x": 56.000000, + "x": 35.000000, "y": -0.000000 }, "alias": "V", @@ -7457,7 +7457,7 @@ "id": "36", "seqid": 37, "position": { - "x": 57.600002, + "x": 36.000000, "y": -0.000000 }, "alias": "K", @@ -7468,7 +7468,7 @@ "id": "37", "seqid": 38, "position": { - "x": 59.200001, + "x": 37.000000, "y": -0.000000 }, "alias": "A", @@ -7479,7 +7479,7 @@ "id": "38", "seqid": 39, "position": { - "x": 60.799999, + "x": 38.000000, "y": -0.000000 }, "alias": "L", @@ -7490,7 +7490,7 @@ "id": "39", "seqid": 40, "position": { - "x": 62.400002, + "x": 39.000000, "y": -0.000000 }, "alias": "G", @@ -7501,7 +7501,7 @@ "id": "40", "seqid": 41, "position": { - "x": 64.000000, + "x": 40.000000, "y": -0.000000 }, "alias": "L", @@ -7512,7 +7512,7 @@ "id": "41", "seqid": 42, "position": { - "x": 65.599998, + "x": 41.000000, "y": -0.000000 }, "alias": "I", @@ -7523,7 +7523,7 @@ "id": "42", "seqid": 43, "position": { - "x": 67.200005, + "x": 42.000000, "y": -0.000000 }, "alias": "T", @@ -7534,7 +7534,7 @@ "id": "43", "seqid": 44, "position": { - "x": 68.800003, + "x": 43.000000, "y": -0.000000 }, "alias": "N", @@ -7545,7 +7545,7 @@ "id": "44", "seqid": 45, "position": { - "x": 70.400002, + "x": 44.000000, "y": -0.000000 }, "alias": "V", @@ -7556,7 +7556,7 @@ "id": "45", "seqid": 46, "position": { - "x": 72.000000, + "x": 45.000000, "y": -0.000000 }, "alias": "T", @@ -7567,7 +7567,7 @@ "id": "46", "seqid": 47, "position": { - "x": 73.599998, + "x": 46.000000, "y": -0.000000 }, "alias": "R", @@ -7578,7 +7578,7 @@ "id": "47", "seqid": 48, "position": { - "x": 75.200005, + "x": 47.000000, "y": -0.000000 }, "alias": "G", @@ -7589,7 +7589,7 @@ "id": "48", "seqid": 49, "position": { - "x": 76.800003, + "x": 48.000000, "y": -0.000000 }, "alias": "S", @@ -7600,7 +7600,7 @@ "id": "49", "seqid": 50, "position": { - "x": 78.400002, + "x": 49.000000, "y": -0.000000 }, "alias": "P", @@ -7611,7 +7611,7 @@ "id": "50", "seqid": 51, "position": { - "x": 80.000000, + "x": 50.000000, "y": -0.000000 }, "alias": "L", @@ -7622,7 +7622,7 @@ "id": "51", "seqid": 52, "position": { - "x": 81.599998, + "x": 51.000000, "y": -0.000000 }, "alias": "L", @@ -7633,7 +7633,7 @@ "id": "52", "seqid": 53, "position": { - "x": 83.200005, + "x": 52.000000, "y": -0.000000 }, "alias": "D", @@ -7644,7 +7644,7 @@ "id": "53", "seqid": 54, "position": { - "x": 84.800003, + "x": 53.000000, "y": -0.000000 }, "alias": "D", @@ -7655,7 +7655,7 @@ "id": "54", "seqid": 55, "position": { - "x": 86.400002, + "x": 54.000000, "y": -0.000000 }, "alias": "N", @@ -7666,7 +7666,7 @@ "id": "55", "seqid": 56, "position": { - "x": 88.000000, + "x": 55.000000, "y": -0.000000 }, "alias": "M", @@ -7677,7 +7677,7 @@ "id": "56", "seqid": 57, "position": { - "x": 89.599998, + "x": 56.000000, "y": -0.000000 }, "alias": "N", @@ -7688,7 +7688,7 @@ "id": "57", "seqid": 58, "position": { - "x": 91.200005, + "x": 57.000000, "y": -0.000000 }, "alias": "D", @@ -7699,7 +7699,7 @@ "id": "58", "seqid": 59, "position": { - "x": 92.800003, + "x": 58.000000, "y": -0.000000 }, "alias": "I", @@ -7710,7 +7710,7 @@ "id": "59", "seqid": 60, "position": { - "x": 94.400002, + "x": 59.000000, "y": -0.000000 }, "alias": "E", @@ -7721,7 +7721,7 @@ "id": "60", "seqid": 61, "position": { - "x": 96.000000, + "x": 60.000000, "y": -0.000000 }, "alias": "I", @@ -7732,7 +7732,7 @@ "id": "61", "seqid": 62, "position": { - "x": 97.599998, + "x": 61.000000, "y": -0.000000 }, "alias": "V", @@ -7743,7 +7743,7 @@ "id": "62", "seqid": 63, "position": { - "x": 99.200005, + "x": 62.000000, "y": -0.000000 }, "alias": "Q", @@ -7754,7 +7754,7 @@ "id": "63", "seqid": 64, "position": { - "x": 100.800003, + "x": 63.000000, "y": -0.000000 }, "alias": "R", @@ -7765,7 +7765,7 @@ "id": "64", "seqid": 65, "position": { - "x": 102.400002, + "x": 64.000000, "y": -0.000000 }, "alias": "L", @@ -7776,7 +7776,7 @@ "id": "65", "seqid": 66, "position": { - "x": 104.000000, + "x": 65.000000, "y": -0.000000 }, "alias": "K", @@ -7787,7 +7787,7 @@ "id": "66", "seqid": 67, "position": { - "x": 105.599998, + "x": 66.000000, "y": -0.000000 }, "alias": "Q", @@ -7798,7 +7798,7 @@ "id": "67", "seqid": 68, "position": { - "x": 107.200005, + "x": 67.000000, "y": -0.000000 }, "alias": "F", @@ -7809,7 +7809,7 @@ "id": "68", "seqid": 69, "position": { - "x": 108.800003, + "x": 68.000000, "y": -0.000000 }, "alias": "N", @@ -7820,7 +7820,7 @@ "id": "69", "seqid": 70, "position": { - "x": 110.400002, + "x": 69.000000, "y": -0.000000 }, "alias": "N", @@ -7831,7 +7831,7 @@ "id": "70", "seqid": 71, "position": { - "x": 112.000000, + "x": 70.000000, "y": -0.000000 }, "alias": "S", @@ -7842,7 +7842,7 @@ "id": "71", "seqid": 72, "position": { - "x": 113.599998, + "x": 71.000000, "y": -0.000000 }, "alias": "I", @@ -7853,7 +7853,7 @@ "id": "72", "seqid": 73, "position": { - "x": 115.200005, + "x": 72.000000, "y": -0.000000 }, "alias": "P", @@ -7864,7 +7864,7 @@ "id": "73", "seqid": 74, "position": { - "x": 116.800003, + "x": 73.000000, "y": -0.000000 }, "alias": "V", @@ -7875,7 +7875,7 @@ "id": "74", "seqid": 75, "position": { - "x": 118.400002, + "x": 74.000000, "y": -0.000000 }, "alias": "Y", @@ -7886,7 +7886,7 @@ "id": "75", "seqid": 76, "position": { - "x": 120.000000, + "x": 75.000000, "y": -0.000000 }, "alias": "T", @@ -7897,7 +7897,7 @@ "id": "76", "seqid": 77, "position": { - "x": 121.599998, + "x": 76.000000, "y": -0.000000 }, "alias": "K", @@ -7908,7 +7908,7 @@ "id": "77", "seqid": 78, "position": { - "x": 123.200005, + "x": 77.000000, "y": -0.000000 }, "alias": "A", @@ -7919,7 +7919,7 @@ "id": "78", "seqid": 79, "position": { - "x": 124.800003, + "x": 78.000000, "y": -0.000000 }, "alias": "K", @@ -7930,7 +7930,7 @@ "id": "79", "seqid": 80, "position": { - "x": 126.400002, + "x": 79.000000, "y": -0.000000 }, "alias": "V", @@ -7941,7 +7941,7 @@ "id": "80", "seqid": 81, "position": { - "x": 128.000000, + "x": 80.000000, "y": -0.000000 }, "alias": "K", @@ -7952,7 +7952,7 @@ "id": "81", "seqid": 82, "position": { - "x": 129.600006, + "x": 81.000000, "y": -0.000000 }, "alias": "L", @@ -7963,7 +7963,7 @@ "id": "82", "seqid": 83, "position": { - "x": 131.199997, + "x": 82.000000, "y": -0.000000 }, "alias": "L", @@ -7974,7 +7974,7 @@ "id": "83", "seqid": 84, "position": { - "x": 132.800003, + "x": 83.000000, "y": -0.000000 }, "alias": "C", @@ -7985,7 +7985,7 @@ "id": "84", "seqid": 85, "position": { - "x": 134.400009, + "x": 84.000000, "y": -0.000000 }, "alias": "D", @@ -7996,7 +7996,7 @@ "id": "85", "seqid": 86, "position": { - "x": 136.000000, + "x": 85.000000, "y": -0.000000 }, "alias": "M", @@ -8007,7 +8007,7 @@ "id": "86", "seqid": 87, "position": { - "x": 137.600006, + "x": 86.000000, "y": -0.000000 }, "alias": "N", @@ -8018,7 +8018,7 @@ "id": "87", "seqid": 88, "position": { - "x": 139.199997, + "x": 87.000000, "y": -0.000000 }, "alias": "N", @@ -8029,7 +8029,7 @@ "id": "88", "seqid": 89, "position": { - "x": 140.800003, + "x": 88.000000, "y": -0.000000 }, "alias": "H", @@ -8040,7 +8040,7 @@ "id": "89", "seqid": 90, "position": { - "x": 142.400009, + "x": 89.000000, "y": -0.000000 }, "alias": "F", @@ -8051,7 +8051,7 @@ "id": "90", "seqid": 91, "position": { - "x": 144.000000, + "x": 90.000000, "y": -0.000000 }, "alias": "L", @@ -8062,7 +8062,7 @@ "id": "91", "seqid": 92, "position": { - "x": 145.600006, + "x": 91.000000, "y": -0.000000 }, "alias": "M", @@ -8073,7 +8073,7 @@ "id": "92", "seqid": 93, "position": { - "x": 147.199997, + "x": 92.000000, "y": -0.000000 }, "alias": "P", @@ -8084,7 +8084,7 @@ "id": "93", "seqid": 94, "position": { - "x": 148.800003, + "x": 93.000000, "y": -0.000000 }, "alias": "D", @@ -8095,7 +8095,7 @@ "id": "94", "seqid": 95, "position": { - "x": 150.400009, + "x": 94.000000, "y": -0.000000 }, "alias": "I", @@ -8106,7 +8106,7 @@ "id": "95", "seqid": 96, "position": { - "x": 152.000000, + "x": 95.000000, "y": -0.000000 }, "alias": "P", @@ -8117,7 +8117,7 @@ "id": "96", "seqid": 97, "position": { - "x": 153.600006, + "x": 96.000000, "y": -0.000000 }, "alias": "P", @@ -8128,7 +8128,7 @@ "id": "97", "seqid": 98, "position": { - "x": 155.199997, + "x": 97.000000, "y": -0.000000 }, "alias": "F", @@ -8139,7 +8139,7 @@ "id": "98", "seqid": 99, "position": { - "x": 156.800003, + "x": 98.000000, "y": -0.000000 }, "alias": "A", @@ -8150,7 +8150,7 @@ "id": "99", "seqid": 100, "position": { - "x": 158.400009, + "x": 99.000000, "y": -0.000000 }, "alias": "G", @@ -8161,7 +8161,7 @@ "id": "100", "seqid": 101, "position": { - "x": 160.000000, + "x": 100.000000, "y": -0.000000 }, "alias": "T", @@ -8172,7 +8172,7 @@ "id": "101", "seqid": 102, "position": { - "x": 161.600006, + "x": 101.000000, "y": -0.000000 }, "alias": "P", @@ -8183,7 +8183,7 @@ "id": "102", "seqid": 103, "position": { - "x": 163.199997, + "x": 102.000000, "y": -0.000000 }, "alias": "A", @@ -8194,7 +8194,7 @@ "id": "103", "seqid": 104, "position": { - "x": 164.800003, + "x": 103.000000, "y": -0.000000 }, "alias": "R", @@ -8205,7 +8205,7 @@ "id": "104", "seqid": 105, "position": { - "x": 166.400009, + "x": 104.000000, "y": -0.000000 }, "alias": "E", @@ -8216,7 +8216,7 @@ "id": "105", "seqid": 106, "position": { - "x": 168.000000, + "x": 105.000000, "y": -0.000000 }, "alias": "A", @@ -8227,7 +8227,7 @@ "id": "106", "seqid": 107, "position": { - "x": 169.600006, + "x": 106.000000, "y": -0.000000 }, "alias": "E", @@ -8238,7 +8238,7 @@ "id": "107", "seqid": 108, "position": { - "x": 171.199997, + "x": 107.000000, "y": -0.000000 }, "alias": "D", @@ -8249,7 +8249,7 @@ "id": "108", "seqid": 109, "position": { - "x": 172.800003, + "x": 108.000000, "y": -0.000000 }, "alias": "E", @@ -8260,7 +8260,7 @@ "id": "109", "seqid": 110, "position": { - "x": 174.400009, + "x": 109.000000, "y": -0.000000 }, "alias": "E", @@ -8271,7 +8271,7 @@ "id": "110", "seqid": 111, "position": { - "x": 176.000000, + "x": 110.000000, "y": -0.000000 }, "alias": "L", @@ -8282,7 +8282,7 @@ "id": "111", "seqid": 112, "position": { - "x": 177.600006, + "x": 111.000000, "y": -0.000000 }, "alias": "K", @@ -8293,7 +8293,7 @@ "id": "112", "seqid": 113, "position": { - "x": 179.199997, + "x": 112.000000, "y": -0.000000 }, "alias": "S", @@ -8304,7 +8304,7 @@ "id": "113", "seqid": 114, "position": { - "x": 180.800003, + "x": 113.000000, "y": -0.000000 }, "alias": "I", @@ -8315,7 +8315,7 @@ "id": "114", "seqid": 115, "position": { - "x": 182.400009, + "x": 114.000000, "y": -0.000000 }, "alias": "Y", @@ -8326,7 +8326,7 @@ "id": "115", "seqid": 116, "position": { - "x": 184.000000, + "x": 115.000000, "y": -0.000000 }, "alias": "S", @@ -8337,7 +8337,7 @@ "id": "116", "seqid": 117, "position": { - "x": 185.600006, + "x": 116.000000, "y": -0.000000 }, "alias": "Q", @@ -8348,7 +8348,7 @@ "id": "117", "seqid": 118, "position": { - "x": 187.199997, + "x": 117.000000, "y": -0.000000 }, "alias": "D", @@ -8359,7 +8359,7 @@ "id": "118", "seqid": 119, "position": { - "x": 188.800003, + "x": 118.000000, "y": -0.000000 }, "alias": "G", @@ -8370,7 +8370,7 @@ "id": "119", "seqid": 120, "position": { - "x": 190.400009, + "x": 119.000000, "y": -0.000000 }, "alias": "Q", @@ -8381,7 +8381,7 @@ "id": "120", "seqid": 121, "position": { - "x": 192.000000, + "x": 120.000000, "y": -0.000000 }, "alias": "I", @@ -8392,7 +8392,7 @@ "id": "121", "seqid": 122, "position": { - "x": 193.600006, + "x": 121.000000, "y": -0.000000 }, "alias": "R", @@ -8403,7 +8403,7 @@ "id": "122", "seqid": 123, "position": { - "x": 195.199997, + "x": 122.000000, "y": -0.000000 }, "alias": "I", @@ -8414,7 +8414,7 @@ "id": "123", "seqid": 124, "position": { - "x": 196.800003, + "x": 123.000000, "y": -0.000000 }, "alias": "G", @@ -8425,7 +8425,7 @@ "id": "124", "seqid": 125, "position": { - "x": 198.400009, + "x": 124.000000, "y": -0.000000 }, "alias": "S", @@ -8436,7 +8436,7 @@ "id": "125", "seqid": 126, "position": { - "x": 200.000000, + "x": 125.000000, "y": -0.000000 }, "alias": "L", @@ -8447,7 +8447,7 @@ "id": "126", "seqid": 127, "position": { - "x": 201.600006, + "x": 126.000000, "y": -0.000000 }, "alias": "I", @@ -8458,7 +8458,7 @@ "id": "127", "seqid": 128, "position": { - "x": 203.199997, + "x": 127.000000, "y": -0.000000 }, "alias": "G", @@ -8469,7 +8469,7 @@ "id": "128", "seqid": 129, "position": { - "x": 204.800003, + "x": 128.000000, "y": -0.000000 }, "alias": "K", @@ -8480,7 +8480,7 @@ "id": "129", "seqid": 130, "position": { - "x": 206.400009, + "x": 129.000000, "y": -0.000000 }, "alias": "N", @@ -8491,7 +8491,7 @@ "id": "130", "seqid": 131, "position": { - "x": 208.000000, + "x": 130.000000, "y": -0.000000 }, "alias": "V", @@ -8502,7 +8502,7 @@ "id": "131", "seqid": 132, "position": { - "x": 209.600006, + "x": 131.000000, "y": -0.000000 }, "alias": "E", @@ -8513,7 +8513,7 @@ "id": "132", "seqid": 133, "position": { - "x": 211.199997, + "x": 132.000000, "y": -0.000000 }, "alias": "V", @@ -8524,7 +8524,7 @@ "id": "133", "seqid": 134, "position": { - "x": 212.800003, + "x": 133.000000, "y": -0.000000 }, "alias": "K", @@ -8535,7 +8535,7 @@ "id": "134", "seqid": 135, "position": { - "x": 214.400009, + "x": 134.000000, "y": -0.000000 }, "alias": "L", @@ -8546,7 +8546,7 @@ "id": "135", "seqid": 136, "position": { - "x": 216.000000, + "x": 135.000000, "y": -0.000000 }, "alias": "N", @@ -8557,7 +8557,7 @@ "id": "136", "seqid": 137, "position": { - "x": 217.600006, + "x": 136.000000, "y": -0.000000 }, "alias": "I", @@ -8568,7 +8568,7 @@ "id": "137", "seqid": 138, "position": { - "x": 219.199997, + "x": 137.000000, "y": -0.000000 }, "alias": "N", @@ -8579,7 +8579,7 @@ "id": "138", "seqid": 139, "position": { - "x": 220.800003, + "x": 138.000000, "y": -0.000000 }, "alias": "S", @@ -8590,7 +8590,7 @@ "id": "139", "seqid": 140, "position": { - "x": 222.400009, + "x": 139.000000, "y": -0.000000 }, "alias": "F", @@ -8601,7 +8601,7 @@ "id": "140", "seqid": 141, "position": { - "x": 224.000000, + "x": 140.000000, "y": -0.000000 }, "alias": "A", @@ -8612,7 +8612,7 @@ "id": "141", "seqid": 142, "position": { - "x": 225.600006, + "x": 141.000000, "y": -0.000000 }, "alias": "R", @@ -8623,7 +8623,7 @@ "id": "142", "seqid": 143, "position": { - "x": 227.199997, + "x": 142.000000, "y": -0.000000 }, "alias": "H", @@ -8634,7 +8634,7 @@ "id": "143", "seqid": 144, "position": { - "x": 228.800003, + "x": 143.000000, "y": -0.000000 }, "alias": "L", @@ -8645,7 +8645,7 @@ "id": "144", "seqid": 145, "position": { - "x": 230.400009, + "x": 144.000000, "y": -0.000000 }, "alias": "A", @@ -8656,7 +8656,7 @@ "id": "145", "seqid": 146, "position": { - "x": 232.000000, + "x": 145.000000, "y": -0.000000 }, "alias": "I", @@ -8667,7 +8667,7 @@ "id": "146", "seqid": 147, "position": { - "x": 233.600006, + "x": 146.000000, "y": -0.000000 }, "alias": "L", @@ -8678,7 +8678,7 @@ "id": "147", "seqid": 148, "position": { - "x": 235.199997, + "x": 147.000000, "y": -0.000000 }, "alias": "A", @@ -8689,7 +8689,7 @@ "id": "148", "seqid": 149, "position": { - "x": 236.800003, + "x": 148.000000, "y": -0.000000 }, "alias": "A", @@ -8700,7 +8700,7 @@ "id": "149", "seqid": 150, "position": { - "x": 238.400009, + "x": 149.000000, "y": -0.000000 }, "alias": "T", @@ -8711,7 +8711,7 @@ "id": "150", "seqid": 151, "position": { - "x": 240.000000, + "x": 150.000000, "y": -0.000000 }, "alias": "G", @@ -8722,7 +8722,7 @@ "id": "151", "seqid": 152, "position": { - "x": 241.600006, + "x": 151.000000, "y": -0.000000 }, "alias": "S", @@ -8733,7 +8733,7 @@ "id": "152", "seqid": 153, "position": { - "x": 243.199997, + "x": 152.000000, "y": -0.000000 }, "alias": "G", @@ -8744,7 +8744,7 @@ "id": "153", "seqid": 154, "position": { - "x": 244.800003, + "x": 153.000000, "y": -0.000000 }, "alias": "K", @@ -8755,7 +8755,7 @@ "id": "154", "seqid": 155, "position": { - "x": 246.400009, + "x": 154.000000, "y": -0.000000 }, "alias": "S", @@ -8766,7 +8766,7 @@ "id": "155", "seqid": 156, "position": { - "x": 248.000000, + "x": 155.000000, "y": -0.000000 }, "alias": "N", @@ -8777,7 +8777,7 @@ "id": "156", "seqid": 157, "position": { - "x": 249.600006, + "x": 156.000000, "y": -0.000000 }, "alias": "T", @@ -8788,7 +8788,7 @@ "id": "157", "seqid": 158, "position": { - "x": 251.199997, + "x": 157.000000, "y": -0.000000 }, "alias": "V", @@ -8799,7 +8799,7 @@ "id": "158", "seqid": 159, "position": { - "x": 252.800003, + "x": 158.000000, "y": -0.000000 }, "alias": "A", @@ -8810,7 +8810,7 @@ "id": "159", "seqid": 160, "position": { - "x": 254.400009, + "x": 159.000000, "y": -0.000000 }, "alias": "V", @@ -8821,7 +8821,7 @@ "id": "160", "seqid": 161, "position": { - "x": 256.000000, + "x": 160.000000, "y": -0.000000 }, "alias": "L", @@ -8832,7 +8832,7 @@ "id": "161", "seqid": 162, "position": { - "x": 257.600006, + "x": 161.000000, "y": -0.000000 }, "alias": "S", @@ -8843,7 +8843,7 @@ "id": "162", "seqid": 163, "position": { - "x": 259.200012, + "x": 162.000000, "y": -0.000000 }, "alias": "Q", @@ -8854,7 +8854,7 @@ "id": "163", "seqid": 164, "position": { - "x": 260.800018, + "x": 163.000000, "y": -0.000000 }, "alias": "R", @@ -8865,7 +8865,7 @@ "id": "164", "seqid": 165, "position": { - "x": 262.399994, + "x": 164.000000, "y": -0.000000 }, "alias": "I", @@ -8876,7 +8876,7 @@ "id": "165", "seqid": 166, "position": { - "x": 264.000000, + "x": 165.000000, "y": -0.000000 }, "alias": "S", @@ -8887,7 +8887,7 @@ "id": "166", "seqid": 167, "position": { - "x": 265.600006, + "x": 166.000000, "y": -0.000000 }, "alias": "E", @@ -8898,7 +8898,7 @@ "id": "167", "seqid": 168, "position": { - "x": 267.200012, + "x": 167.000000, "y": -0.000000 }, "alias": "L", @@ -8909,7 +8909,7 @@ "id": "168", "seqid": 169, "position": { - "x": 268.800018, + "x": 168.000000, "y": -0.000000 }, "alias": "G", @@ -8920,7 +8920,7 @@ "id": "169", "seqid": 170, "position": { - "x": 270.399994, + "x": 169.000000, "y": -0.000000 }, "alias": "G", @@ -8931,7 +8931,7 @@ "id": "170", "seqid": 171, "position": { - "x": 272.000000, + "x": 170.000000, "y": -0.000000 }, "alias": "S", @@ -8942,7 +8942,7 @@ "id": "171", "seqid": 172, "position": { - "x": 273.600006, + "x": 171.000000, "y": -0.000000 }, "alias": "V", @@ -8953,7 +8953,7 @@ "id": "172", "seqid": 173, "position": { - "x": 275.200012, + "x": 172.000000, "y": -0.000000 }, "alias": "L", @@ -8964,7 +8964,7 @@ "id": "173", "seqid": 174, "position": { - "x": 276.800018, + "x": 173.000000, "y": -0.000000 }, "alias": "I", @@ -8975,7 +8975,7 @@ "id": "174", "seqid": 175, "position": { - "x": 278.399994, + "x": 174.000000, "y": -0.000000 }, "alias": "F", @@ -8986,7 +8986,7 @@ "id": "175", "seqid": 176, "position": { - "x": 280.000000, + "x": 175.000000, "y": -0.000000 }, "alias": "D", @@ -8997,7 +8997,7 @@ "id": "176", "seqid": 177, "position": { - "x": 281.600006, + "x": 176.000000, "y": -0.000000 }, "alias": "Y", @@ -9008,7 +9008,7 @@ "id": "177", "seqid": 178, "position": { - "x": 283.200012, + "x": 177.000000, "y": -0.000000 }, "alias": "H", @@ -9019,7 +9019,7 @@ "id": "178", "seqid": 179, "position": { - "x": 284.800018, + "x": 178.000000, "y": -0.000000 }, "alias": "G", @@ -9030,7 +9030,7 @@ "id": "179", "seqid": 180, "position": { - "x": 286.399994, + "x": 179.000000, "y": -0.000000 }, "alias": "E", @@ -9041,7 +9041,7 @@ "id": "180", "seqid": 181, "position": { - "x": 288.000000, + "x": 180.000000, "y": -0.000000 }, "alias": "Y", @@ -9052,7 +9052,7 @@ "id": "181", "seqid": 182, "position": { - "x": 289.600006, + "x": 181.000000, "y": -0.000000 }, "alias": "Y", @@ -9063,7 +9063,7 @@ "id": "182", "seqid": 183, "position": { - "x": 291.200012, + "x": 182.000000, "y": -0.000000 }, "alias": "D", @@ -9074,7 +9074,7 @@ "id": "183", "seqid": 184, "position": { - "x": 292.800018, + "x": 183.000000, "y": -0.000000 }, "alias": "S", @@ -9085,7 +9085,7 @@ "id": "184", "seqid": 185, "position": { - "x": 294.399994, + "x": 184.000000, "y": -0.000000 }, "alias": "D", @@ -9096,7 +9096,7 @@ "id": "185", "seqid": 186, "position": { - "x": 296.000000, + "x": 185.000000, "y": -0.000000 }, "alias": "I", @@ -9107,7 +9107,7 @@ "id": "186", "seqid": 187, "position": { - "x": 297.600006, + "x": 186.000000, "y": -0.000000 }, "alias": "K", @@ -9118,7 +9118,7 @@ "id": "187", "seqid": 188, "position": { - "x": 299.200012, + "x": 187.000000, "y": -0.000000 }, "alias": "N", @@ -9129,7 +9129,7 @@ "id": "188", "seqid": 189, "position": { - "x": 300.800018, + "x": 188.000000, "y": -0.000000 }, "alias": "L", @@ -9140,7 +9140,7 @@ "id": "189", "seqid": 190, "position": { - "x": 302.399994, + "x": 189.000000, "y": -0.000000 }, "alias": "N", @@ -9151,7 +9151,7 @@ "id": "190", "seqid": 191, "position": { - "x": 304.000000, + "x": 190.000000, "y": -0.000000 }, "alias": "R", @@ -9162,7 +9162,7 @@ "id": "191", "seqid": 192, "position": { - "x": 305.600006, + "x": 191.000000, "y": -0.000000 }, "alias": "I", @@ -9173,7 +9173,7 @@ "id": "192", "seqid": 193, "position": { - "x": 307.200012, + "x": 192.000000, "y": -0.000000 }, "alias": "E", @@ -9184,7 +9184,7 @@ "id": "193", "seqid": 194, "position": { - "x": 308.800018, + "x": 193.000000, "y": -0.000000 }, "alias": "P", @@ -9195,7 +9195,7 @@ "id": "194", "seqid": 195, "position": { - "x": 310.399994, + "x": 194.000000, "y": -0.000000 }, "alias": "K", @@ -9206,7 +9206,7 @@ "id": "195", "seqid": 196, "position": { - "x": 312.000000, + "x": 195.000000, "y": -0.000000 }, "alias": "L", @@ -9217,7 +9217,7 @@ "id": "196", "seqid": 197, "position": { - "x": 313.600006, + "x": 196.000000, "y": -0.000000 }, "alias": "N", @@ -9228,7 +9228,7 @@ "id": "197", "seqid": 198, "position": { - "x": 315.200012, + "x": 197.000000, "y": -0.000000 }, "alias": "P", @@ -9239,7 +9239,7 @@ "id": "198", "seqid": 199, "position": { - "x": 316.800018, + "x": 198.000000, "y": -0.000000 }, "alias": "L", @@ -9250,7 +9250,7 @@ "id": "199", "seqid": 200, "position": { - "x": 318.399994, + "x": 199.000000, "y": -0.000000 }, "alias": "Y", @@ -9261,7 +9261,7 @@ "id": "200", "seqid": 201, "position": { - "x": 320.000000, + "x": 200.000000, "y": -0.000000 }, "alias": "M", @@ -9272,7 +9272,7 @@ "id": "201", "seqid": 202, "position": { - "x": 321.600006, + "x": 201.000000, "y": -0.000000 }, "alias": "T", @@ -9283,7 +9283,7 @@ "id": "202", "seqid": 203, "position": { - "x": 323.200012, + "x": 202.000000, "y": -0.000000 }, "alias": "P", @@ -9294,7 +9294,7 @@ "id": "203", "seqid": 204, "position": { - "x": 324.800018, + "x": 203.000000, "y": -0.000000 }, "alias": "R", @@ -9305,7 +9305,7 @@ "id": "204", "seqid": 205, "position": { - "x": 326.399994, + "x": 204.000000, "y": -0.000000 }, "alias": "E", @@ -9316,7 +9316,7 @@ "id": "205", "seqid": 206, "position": { - "x": 328.000000, + "x": 205.000000, "y": -0.000000 }, "alias": "F", @@ -9327,7 +9327,7 @@ "id": "206", "seqid": 207, "position": { - "x": 329.600006, + "x": 206.000000, "y": -0.000000 }, "alias": "S", @@ -9338,7 +9338,7 @@ "id": "207", "seqid": 208, "position": { - "x": 331.200012, + "x": 207.000000, "y": -0.000000 }, "alias": "T", @@ -9349,7 +9349,7 @@ "id": "208", "seqid": 209, "position": { - "x": 332.800018, + "x": 208.000000, "y": -0.000000 }, "alias": "L", @@ -9360,7 +9360,7 @@ "id": "209", "seqid": 210, "position": { - "x": 334.399994, + "x": 209.000000, "y": -0.000000 }, "alias": "L", @@ -9371,7 +9371,7 @@ "id": "210", "seqid": 211, "position": { - "x": 336.000000, + "x": 210.000000, "y": -0.000000 }, "alias": "E", @@ -9382,7 +9382,7 @@ "id": "211", "seqid": 212, "position": { - "x": 337.600006, + "x": 211.000000, "y": -0.000000 }, "alias": "I", @@ -9393,7 +9393,7 @@ "id": "212", "seqid": 213, "position": { - "x": 339.200012, + "x": 212.000000, "y": -0.000000 }, "alias": "R", @@ -9404,7 +9404,7 @@ "id": "213", "seqid": 214, "position": { - "x": 340.800018, + "x": 213.000000, "y": -0.000000 }, "alias": "E", @@ -9415,7 +9415,7 @@ "id": "214", "seqid": 215, "position": { - "x": 342.399994, + "x": 214.000000, "y": -0.000000 }, "alias": "N", @@ -9426,7 +9426,7 @@ "id": "215", "seqid": 216, "position": { - "x": 344.000000, + "x": 215.000000, "y": -0.000000 }, "alias": "A", @@ -9437,7 +9437,7 @@ "id": "216", "seqid": 217, "position": { - "x": 345.600006, + "x": 216.000000, "y": -0.000000 }, "alias": "I", @@ -9448,7 +9448,7 @@ "id": "217", "seqid": 218, "position": { - "x": 347.200012, + "x": 217.000000, "y": -0.000000 }, "alias": "I", @@ -9459,7 +9459,7 @@ "id": "218", "seqid": 219, "position": { - "x": 348.800018, + "x": 218.000000, "y": -0.000000 }, "alias": "Q", @@ -9470,7 +9470,7 @@ "id": "219", "seqid": 220, "position": { - "x": 350.399994, + "x": 219.000000, "y": -0.000000 }, "alias": "Y", @@ -9481,7 +9481,7 @@ "id": "220", "seqid": 221, "position": { - "x": 352.000000, + "x": 220.000000, "y": -0.000000 }, "alias": "R", @@ -9492,7 +9492,7 @@ "id": "221", "seqid": 222, "position": { - "x": 353.600006, + "x": 221.000000, "y": -0.000000 }, "alias": "I", @@ -9503,7 +9503,7 @@ "id": "222", "seqid": 223, "position": { - "x": 355.200012, + "x": 222.000000, "y": -0.000000 }, "alias": "L", @@ -9514,7 +9514,7 @@ "id": "223", "seqid": 224, "position": { - "x": 356.800018, + "x": 223.000000, "y": -0.000000 }, "alias": "R", @@ -9525,7 +9525,7 @@ "id": "224", "seqid": 225, "position": { - "x": 358.399994, + "x": 224.000000, "y": -0.000000 }, "alias": "R", @@ -9536,7 +9536,7 @@ "id": "225", "seqid": 226, "position": { - "x": 360.000000, + "x": 225.000000, "y": -0.000000 }, "alias": "A", @@ -9547,7 +9547,7 @@ "id": "226", "seqid": 227, "position": { - "x": 361.600006, + "x": 226.000000, "y": -0.000000 }, "alias": "F", @@ -9558,7 +9558,7 @@ "id": "227", "seqid": 228, "position": { - "x": 363.200012, + "x": 227.000000, "y": -0.000000 }, "alias": "I", @@ -9569,7 +9569,7 @@ "id": "228", "seqid": 229, "position": { - "x": 364.800018, + "x": 228.000000, "y": -0.000000 }, "alias": "K", @@ -9580,7 +9580,7 @@ "id": "229", "seqid": 230, "position": { - "x": 366.399994, + "x": 229.000000, "y": -0.000000 }, "alias": "V", @@ -9591,7 +9591,7 @@ "id": "230", "seqid": 231, "position": { - "x": 368.000000, + "x": 230.000000, "y": -0.000000 }, "alias": "T", @@ -9602,7 +9602,7 @@ "id": "231", "seqid": 232, "position": { - "x": 369.600006, + "x": 231.000000, "y": -0.000000 }, "alias": "N", @@ -9613,7 +9613,7 @@ "id": "232", "seqid": 233, "position": { - "x": 371.200012, + "x": 232.000000, "y": -0.000000 }, "alias": "G", @@ -9624,7 +9624,7 @@ "id": "233", "seqid": 234, "position": { - "x": 372.800018, + "x": 233.000000, "y": -0.000000 }, "alias": "I", @@ -9635,7 +9635,7 @@ "id": "234", "seqid": 235, "position": { - "x": 374.399994, + "x": 234.000000, "y": -0.000000 }, "alias": "R", @@ -9646,7 +9646,7 @@ "id": "235", "seqid": 236, "position": { - "x": 376.000000, + "x": 235.000000, "y": -0.000000 }, "alias": "A", @@ -9657,7 +9657,7 @@ "id": "236", "seqid": 237, "position": { - "x": 377.600006, + "x": 236.000000, "y": -0.000000 }, "alias": "A", @@ -9668,7 +9668,7 @@ "id": "237", "seqid": 238, "position": { - "x": 379.200012, + "x": 237.000000, "y": -0.000000 }, "alias": "L", @@ -9679,7 +9679,7 @@ "id": "238", "seqid": 239, "position": { - "x": 380.800018, + "x": 238.000000, "y": -0.000000 }, "alias": "A", @@ -9690,7 +9690,7 @@ "id": "239", "seqid": 240, "position": { - "x": 382.399994, + "x": 239.000000, "y": -0.000000 }, "alias": "A", @@ -9701,7 +9701,7 @@ "id": "240", "seqid": 241, "position": { - "x": 384.000000, + "x": 240.000000, "y": -0.000000 }, "alias": "G", @@ -9712,7 +9712,7 @@ "id": "241", "seqid": 242, "position": { - "x": 385.600006, + "x": 241.000000, "y": -0.000000 }, "alias": "Q", @@ -9723,7 +9723,7 @@ "id": "242", "seqid": 243, "position": { - "x": 387.200012, + "x": 242.000000, "y": -0.000000 }, "alias": "I", @@ -9734,7 +9734,7 @@ "id": "243", "seqid": 244, "position": { - "x": 388.800018, + "x": 243.000000, "y": -0.000000 }, "alias": "P", @@ -9745,7 +9745,7 @@ "id": "244", "seqid": 245, "position": { - "x": 390.399994, + "x": 244.000000, "y": -0.000000 }, "alias": "F", @@ -9756,7 +9756,7 @@ "id": "245", "seqid": 246, "position": { - "x": 392.000000, + "x": 245.000000, "y": -0.000000 }, "alias": "S", @@ -9767,7 +9767,7 @@ "id": "246", "seqid": 247, "position": { - "x": 393.600006, + "x": 246.000000, "y": -0.000000 }, "alias": "T", @@ -9778,7 +9778,7 @@ "id": "247", "seqid": 248, "position": { - "x": 395.200012, + "x": 247.000000, "y": -0.000000 }, "alias": "L", @@ -9789,7 +9789,7 @@ "id": "248", "seqid": 249, "position": { - "x": 396.800018, + "x": 248.000000, "y": -0.000000 }, "alias": "N", @@ -9800,7 +9800,7 @@ "id": "249", "seqid": 250, "position": { - "x": 398.399994, + "x": 249.000000, "y": -0.000000 }, "alias": "S", @@ -9811,7 +9811,7 @@ "id": "250", "seqid": 251, "position": { - "x": 400.000000, + "x": 250.000000, "y": -0.000000 }, "alias": "Q", @@ -9822,7 +9822,7 @@ "id": "251", "seqid": 252, "position": { - "x": 401.600006, + "x": 251.000000, "y": -0.000000 }, "alias": "F", @@ -9833,7 +9833,7 @@ "id": "252", "seqid": 253, "position": { - "x": 403.200012, + "x": 252.000000, "y": -0.000000 }, "alias": "Y", @@ -9844,7 +9844,7 @@ "id": "253", "seqid": 254, "position": { - "x": 404.800018, + "x": 253.000000, "y": -0.000000 }, "alias": "E", @@ -9855,7 +9855,7 @@ "id": "254", "seqid": 255, "position": { - "x": 406.399994, + "x": 254.000000, "y": -0.000000 }, "alias": "L", @@ -9866,7 +9866,7 @@ "id": "255", "seqid": 256, "position": { - "x": 408.000000, + "x": 255.000000, "y": -0.000000 }, "alias": "M", @@ -9877,7 +9877,7 @@ "id": "256", "seqid": 257, "position": { - "x": 409.600006, + "x": 256.000000, "y": -0.000000 }, "alias": "A", @@ -9888,7 +9888,7 @@ "id": "257", "seqid": 258, "position": { - "x": 411.200012, + "x": 257.000000, "y": -0.000000 }, "alias": "D", @@ -9899,7 +9899,7 @@ "id": "258", "seqid": 259, "position": { - "x": 412.800018, + "x": 258.000000, "y": -0.000000 }, "alias": "A", @@ -9910,7 +9910,7 @@ "id": "259", "seqid": 260, "position": { - "x": 414.399994, + "x": 259.000000, "y": -0.000000 }, "alias": "L", @@ -9921,7 +9921,7 @@ "id": "260", "seqid": 261, "position": { - "x": 416.000000, + "x": 260.000000, "y": -0.000000 }, "alias": "E", @@ -9932,7 +9932,7 @@ "id": "261", "seqid": 262, "position": { - "x": 417.600006, + "x": 261.000000, "y": -0.000000 }, "alias": "T", @@ -9943,7 +9943,7 @@ "id": "262", "seqid": 263, "position": { - "x": 419.200012, + "x": 262.000000, "y": -0.000000 }, "alias": "Q", @@ -9954,7 +9954,7 @@ "id": "263", "seqid": 264, "position": { - "x": 420.800018, + "x": 263.000000, "y": -0.000000 }, "alias": "G", @@ -9965,7 +9965,7 @@ "id": "264", "seqid": 265, "position": { - "x": 422.399994, + "x": 264.000000, "y": -0.000000 }, "alias": "N", @@ -9976,7 +9976,7 @@ "id": "265", "seqid": 266, "position": { - "x": 424.000000, + "x": 265.000000, "y": -0.000000 }, "alias": "S", @@ -9987,7 +9987,7 @@ "id": "266", "seqid": 267, "position": { - "x": 425.600006, + "x": 266.000000, "y": -0.000000 }, "alias": "D", @@ -9998,7 +9998,7 @@ "id": "267", "seqid": 268, "position": { - "x": 427.200012, + "x": 267.000000, "y": -0.000000 }, "alias": "K", @@ -10009,7 +10009,7 @@ "id": "268", "seqid": 269, "position": { - "x": 428.800018, + "x": 268.000000, "y": -0.000000 }, "alias": "K", @@ -10020,7 +10020,7 @@ "id": "269", "seqid": 270, "position": { - "x": 430.399994, + "x": 269.000000, "y": -0.000000 }, "alias": "S", @@ -10031,7 +10031,7 @@ "id": "270", "seqid": 271, "position": { - "x": 432.000000, + "x": 270.000000, "y": -0.000000 }, "alias": "S", @@ -10042,7 +10042,7 @@ "id": "271", "seqid": 272, "position": { - "x": 433.600006, + "x": 271.000000, "y": -0.000000 }, "alias": "A", @@ -10053,7 +10053,7 @@ "id": "272", "seqid": 273, "position": { - "x": 435.200012, + "x": 272.000000, "y": -0.000000 }, "alias": "K", @@ -10064,7 +10064,7 @@ "id": "273", "seqid": 274, "position": { - "x": 436.800018, + "x": 273.000000, "y": -0.000000 }, "alias": "D", @@ -10075,7 +10075,7 @@ "id": "274", "seqid": 275, "position": { - "x": 438.399994, + "x": 274.000000, "y": -0.000000 }, "alias": "E", @@ -10086,7 +10086,7 @@ "id": "275", "seqid": 276, "position": { - "x": 440.000000, + "x": 275.000000, "y": -0.000000 }, "alias": "V", @@ -10097,7 +10097,7 @@ "id": "276", "seqid": 277, "position": { - "x": 441.600006, + "x": 276.000000, "y": -0.000000 }, "alias": "L", @@ -10108,7 +10108,7 @@ "id": "277", "seqid": 278, "position": { - "x": 443.200012, + "x": 277.000000, "y": -0.000000 }, "alias": "N", @@ -10119,7 +10119,7 @@ "id": "278", "seqid": 279, "position": { - "x": 444.800018, + "x": 278.000000, "y": -0.000000 }, "alias": "K", @@ -10130,7 +10130,7 @@ "id": "279", "seqid": 280, "position": { - "x": 446.399994, + "x": 279.000000, "y": -0.000000 }, "alias": "F", @@ -10141,7 +10141,7 @@ "id": "280", "seqid": 281, "position": { - "x": 448.000000, + "x": 280.000000, "y": -0.000000 }, "alias": "E", @@ -10152,7 +10152,7 @@ "id": "281", "seqid": 282, "position": { - "x": 449.600006, + "x": 281.000000, "y": -0.000000 }, "alias": "E", @@ -10163,7 +10163,7 @@ "id": "282", "seqid": 283, "position": { - "x": 451.200012, + "x": 282.000000, "y": -0.000000 }, "alias": "F", @@ -10174,7 +10174,7 @@ "id": "283", "seqid": 284, "position": { - "x": 452.800018, + "x": 283.000000, "y": -0.000000 }, "alias": "M", @@ -10185,7 +10185,7 @@ "id": "284", "seqid": 285, "position": { - "x": 454.399994, + "x": 284.000000, "y": -0.000000 }, "alias": "D", @@ -10196,7 +10196,7 @@ "id": "285", "seqid": 286, "position": { - "x": 456.000000, + "x": 285.000000, "y": -0.000000 }, "alias": "R", @@ -10207,7 +10207,7 @@ "id": "286", "seqid": 287, "position": { - "x": 457.600006, + "x": 286.000000, "y": -0.000000 }, "alias": "Y", @@ -10218,7 +10218,7 @@ "id": "287", "seqid": 288, "position": { - "x": 459.200012, + "x": 287.000000, "y": -0.000000 }, "alias": "S", @@ -10229,7 +10229,7 @@ "id": "288", "seqid": 289, "position": { - "x": 460.800018, + "x": 288.000000, "y": -0.000000 }, "alias": "N", @@ -10240,7 +10240,7 @@ "id": "289", "seqid": 290, "position": { - "x": 462.399994, + "x": 289.000000, "y": -0.000000 }, "alias": "V", @@ -10251,7 +10251,7 @@ "id": "290", "seqid": 291, "position": { - "x": 464.000000, + "x": 290.000000, "y": -0.000000 }, "alias": "I", @@ -10262,7 +10262,7 @@ "id": "291", "seqid": 292, "position": { - "x": 465.600006, + "x": 291.000000, "y": -0.000000 }, "alias": "D", @@ -10273,7 +10273,7 @@ "id": "292", "seqid": 293, "position": { - "x": 467.200012, + "x": 292.000000, "y": -0.000000 }, "alias": "L", @@ -10284,7 +10284,7 @@ "id": "293", "seqid": 294, "position": { - "x": 468.800018, + "x": 293.000000, "y": -0.000000 }, "alias": "T", @@ -10295,7 +10295,7 @@ "id": "294", "seqid": 295, "position": { - "x": 470.399994, + "x": 294.000000, "y": -0.000000 }, "alias": "S", @@ -10306,7 +10306,7 @@ "id": "295", "seqid": 296, "position": { - "x": 472.000000, + "x": 295.000000, "y": -0.000000 }, "alias": "S", @@ -10317,7 +10317,7 @@ "id": "296", "seqid": 297, "position": { - "x": 473.600006, + "x": 296.000000, "y": -0.000000 }, "alias": "D", @@ -10328,7 +10328,7 @@ "id": "297", "seqid": 298, "position": { - "x": 475.200012, + "x": 297.000000, "y": -0.000000 }, "alias": "I", @@ -10339,7 +10339,7 @@ "id": "298", "seqid": 299, "position": { - "x": 476.800018, + "x": 298.000000, "y": -0.000000 }, "alias": "I", @@ -10350,7 +10350,7 @@ "id": "299", "seqid": 300, "position": { - "x": 478.399994, + "x": 299.000000, "y": -0.000000 }, "alias": "E", @@ -10361,7 +10361,7 @@ "id": "300", "seqid": 301, "position": { - "x": 480.000000, + "x": 300.000000, "y": -0.000000 }, "alias": "K", @@ -10372,7 +10372,7 @@ "id": "301", "seqid": 302, "position": { - "x": 481.600006, + "x": 301.000000, "y": -0.000000 }, "alias": "V", @@ -10383,7 +10383,7 @@ "id": "302", "seqid": 303, "position": { - "x": 483.200012, + "x": 302.000000, "y": -0.000000 }, "alias": "K", @@ -10394,7 +10394,7 @@ "id": "303", "seqid": 304, "position": { - "x": 484.800018, + "x": 303.000000, "y": -0.000000 }, "alias": "R", @@ -10405,7 +10405,7 @@ "id": "304", "seqid": 305, "position": { - "x": 486.399994, + "x": 304.000000, "y": -0.000000 }, "alias": "G", @@ -10416,7 +10416,7 @@ "id": "305", "seqid": 306, "position": { - "x": 488.000000, + "x": 305.000000, "y": -0.000000 }, "alias": "K", @@ -10427,7 +10427,7 @@ "id": "306", "seqid": 307, "position": { - "x": 489.600006, + "x": 306.000000, "y": -0.000000 }, "alias": "V", @@ -10438,7 +10438,7 @@ "id": "307", "seqid": 308, "position": { - "x": 491.200012, + "x": 307.000000, "y": -0.000000 }, "alias": "N", @@ -10449,7 +10449,7 @@ "id": "308", "seqid": 309, "position": { - "x": 492.800018, + "x": 308.000000, "y": -0.000000 }, "alias": "V", @@ -10460,7 +10460,7 @@ "id": "309", "seqid": 310, "position": { - "x": 494.399994, + "x": 309.000000, "y": -0.000000 }, "alias": "V", @@ -10471,7 +10471,7 @@ "id": "310", "seqid": 311, "position": { - "x": 496.000000, + "x": 310.000000, "y": -0.000000 }, "alias": "S", @@ -10482,7 +10482,7 @@ "id": "311", "seqid": 312, "position": { - "x": 497.600006, + "x": 311.000000, "y": -0.000000 }, "alias": "L", @@ -10493,7 +10493,7 @@ "id": "312", "seqid": 313, "position": { - "x": 499.200012, + "x": 312.000000, "y": -0.000000 }, "alias": "T", @@ -10504,7 +10504,7 @@ "id": "313", "seqid": 314, "position": { - "x": 500.800018, + "x": 313.000000, "y": -0.000000 }, "alias": "Q", @@ -10515,7 +10515,7 @@ "id": "314", "seqid": 315, "position": { - "x": 502.399994, + "x": 314.000000, "y": -0.000000 }, "alias": "L", @@ -10526,7 +10526,7 @@ "id": "315", "seqid": 316, "position": { - "x": 504.000000, + "x": 315.000000, "y": -0.000000 }, "alias": "D", @@ -10537,7 +10537,7 @@ "id": "316", "seqid": 317, "position": { - "x": 505.600006, + "x": 316.000000, "y": -0.000000 }, "alias": "E", @@ -10548,7 +10548,7 @@ "id": "317", "seqid": 318, "position": { - "x": 507.200012, + "x": 317.000000, "y": -0.000000 }, "alias": "D", @@ -10559,7 +10559,7 @@ "id": "318", "seqid": 319, "position": { - "x": 508.800018, + "x": 318.000000, "y": -0.000000 }, "alias": "S", @@ -10570,7 +10570,7 @@ "id": "319", "seqid": 320, "position": { - "x": 510.399994, + "x": 319.000000, "y": -0.000000 }, "alias": "M", @@ -10581,7 +10581,7 @@ "id": "320", "seqid": 321, "position": { - "x": 512.000000, + "x": 320.000000, "y": -0.000000 }, "alias": "D", @@ -10592,7 +10592,7 @@ "id": "321", "seqid": 322, "position": { - "x": 513.600037, + "x": 321.000000, "y": -0.000000 }, "alias": "A", @@ -10603,7 +10603,7 @@ "id": "322", "seqid": 323, "position": { - "x": 515.200012, + "x": 322.000000, "y": -0.000000 }, "alias": "V", @@ -10614,7 +10614,7 @@ "id": "323", "seqid": 324, "position": { - "x": 516.799988, + "x": 323.000000, "y": -0.000000 }, "alias": "V", @@ -10625,7 +10625,7 @@ "id": "324", "seqid": 325, "position": { - "x": 518.400024, + "x": 324.000000, "y": -0.000000 }, "alias": "S", @@ -10636,7 +10636,7 @@ "id": "325", "seqid": 326, "position": { - "x": 520.000000, + "x": 325.000000, "y": -0.000000 }, "alias": "H", @@ -10647,7 +10647,7 @@ "id": "326", "seqid": 327, "position": { - "x": 521.600037, + "x": 326.000000, "y": -0.000000 }, "alias": "Y", @@ -10658,7 +10658,7 @@ "id": "327", "seqid": 328, "position": { - "x": 523.200012, + "x": 327.000000, "y": -0.000000 }, "alias": "L", @@ -10669,7 +10669,7 @@ "id": "328", "seqid": 329, "position": { - "x": 524.799988, + "x": 328.000000, "y": -0.000000 }, "alias": "R", @@ -10680,7 +10680,7 @@ "id": "329", "seqid": 330, "position": { - "x": 526.400024, + "x": 329.000000, "y": -0.000000 }, "alias": "R", @@ -10691,7 +10691,7 @@ "id": "330", "seqid": 331, "position": { - "x": 528.000000, + "x": 330.000000, "y": -0.000000 }, "alias": "I", @@ -10702,7 +10702,7 @@ "id": "331", "seqid": 332, "position": { - "x": 529.600037, + "x": 331.000000, "y": -0.000000 }, "alias": "L", @@ -10713,7 +10713,7 @@ "id": "332", "seqid": 333, "position": { - "x": 531.200012, + "x": 332.000000, "y": -0.000000 }, "alias": "D", @@ -10724,7 +10724,7 @@ "id": "333", "seqid": 334, "position": { - "x": 532.799988, + "x": 333.000000, "y": -0.000000 }, "alias": "S", @@ -10735,7 +10735,7 @@ "id": "334", "seqid": 335, "position": { - "x": 534.400024, + "x": 334.000000, "y": -0.000000 }, "alias": "R", @@ -10746,7 +10746,7 @@ "id": "335", "seqid": 336, "position": { - "x": 536.000000, + "x": 335.000000, "y": -0.000000 }, "alias": "K", @@ -10757,7 +10757,7 @@ "id": "336", "seqid": 337, "position": { - "x": 537.600037, + "x": 336.000000, "y": -0.000000 }, "alias": "D", @@ -10768,7 +10768,7 @@ "id": "337", "seqid": 338, "position": { - "x": 539.200012, + "x": 337.000000, "y": -0.000000 }, "alias": "F", @@ -10779,7 +10779,7 @@ "id": "338", "seqid": 339, "position": { - "x": 540.799988, + "x": 338.000000, "y": -0.000000 }, "alias": "K", @@ -10790,7 +10790,7 @@ "id": "339", "seqid": 340, "position": { - "x": 542.400024, + "x": 339.000000, "y": -0.000000 }, "alias": "R", @@ -10801,7 +10801,7 @@ "id": "340", "seqid": 341, "position": { - "x": 544.000000, + "x": 340.000000, "y": -0.000000 }, "alias": "S", @@ -10812,7 +10812,7 @@ "id": "341", "seqid": 342, "position": { - "x": 545.600037, + "x": 341.000000, "y": -0.000000 }, "alias": "K", @@ -10823,7 +10823,7 @@ "id": "342", "seqid": 343, "position": { - "x": 547.200012, + "x": 342.000000, "y": -0.000000 }, "alias": "N", @@ -10834,7 +10834,7 @@ "id": "343", "seqid": 344, "position": { - "x": 548.799988, + "x": 343.000000, "y": -0.000000 }, "alias": "S", @@ -10845,7 +10845,7 @@ "id": "344", "seqid": 345, "position": { - "x": 550.400024, + "x": 344.000000, "y": -0.000000 }, "alias": "G", @@ -10856,7 +10856,7 @@ "id": "345", "seqid": 346, "position": { - "x": 552.000000, + "x": 345.000000, "y": -0.000000 }, "alias": "L", @@ -10867,7 +10867,7 @@ "id": "346", "seqid": 347, "position": { - "x": 553.600037, + "x": 346.000000, "y": -0.000000 }, "alias": "K", @@ -10878,7 +10878,7 @@ "id": "347", "seqid": 348, "position": { - "x": 555.200012, + "x": 347.000000, "y": -0.000000 }, "alias": "F", @@ -10889,7 +10889,7 @@ "id": "348", "seqid": 349, "position": { - "x": 556.799988, + "x": 348.000000, "y": -0.000000 }, "alias": "P", @@ -10900,7 +10900,7 @@ "id": "349", "seqid": 350, "position": { - "x": 558.400024, + "x": 349.000000, "y": -0.000000 }, "alias": "I", @@ -10911,7 +10911,7 @@ "id": "350", "seqid": 351, "position": { - "x": 560.000000, + "x": 350.000000, "y": -0.000000 }, "alias": "I", @@ -10922,7 +10922,7 @@ "id": "351", "seqid": 352, "position": { - "x": 561.600037, + "x": 351.000000, "y": -0.000000 }, "alias": "A", @@ -10933,7 +10933,7 @@ "id": "352", "seqid": 353, "position": { - "x": 563.200012, + "x": 352.000000, "y": -0.000000 }, "alias": "V", @@ -10944,7 +10944,7 @@ "id": "353", "seqid": 354, "position": { - "x": 564.799988, + "x": 353.000000, "y": -0.000000 }, "alias": "I", @@ -10955,7 +10955,7 @@ "id": "354", "seqid": 355, "position": { - "x": 566.400024, + "x": 354.000000, "y": -0.000000 }, "alias": "E", @@ -10966,7 +10966,7 @@ "id": "355", "seqid": 356, "position": { - "x": 568.000000, + "x": 355.000000, "y": -0.000000 }, "alias": "E", @@ -10977,7 +10977,7 @@ "id": "356", "seqid": 357, "position": { - "x": 569.600037, + "x": 356.000000, "y": -0.000000 }, "alias": "A", @@ -10988,7 +10988,7 @@ "id": "357", "seqid": 358, "position": { - "x": 571.200012, + "x": 357.000000, "y": -0.000000 }, "alias": "H", @@ -10999,7 +10999,7 @@ "id": "358", "seqid": 359, "position": { - "x": 572.799988, + "x": 358.000000, "y": -0.000000 }, "alias": "V", @@ -11010,7 +11010,7 @@ "id": "359", "seqid": 360, "position": { - "x": 574.400024, + "x": 359.000000, "y": -0.000000 }, "alias": "F", @@ -11021,7 +11021,7 @@ "id": "360", "seqid": 361, "position": { - "x": 576.000000, + "x": 360.000000, "y": -0.000000 }, "alias": "L", @@ -11032,7 +11032,7 @@ "id": "361", "seqid": 362, "position": { - "x": 577.600037, + "x": 361.000000, "y": -0.000000 }, "alias": "S", @@ -11043,7 +11043,7 @@ "id": "362", "seqid": 363, "position": { - "x": 579.200012, + "x": 362.000000, "y": -0.000000 }, "alias": "K", @@ -11054,7 +11054,7 @@ "id": "363", "seqid": 364, "position": { - "x": 580.799988, + "x": 363.000000, "y": -0.000000 }, "alias": "N", @@ -11065,7 +11065,7 @@ "id": "364", "seqid": 365, "position": { - "x": 582.400024, + "x": 364.000000, "y": -0.000000 }, "alias": "E", @@ -11076,7 +11076,7 @@ "id": "365", "seqid": 366, "position": { - "x": 584.000000, + "x": 365.000000, "y": -0.000000 }, "alias": "N", @@ -11087,7 +11087,7 @@ "id": "366", "seqid": 367, "position": { - "x": 585.600037, + "x": 366.000000, "y": -0.000000 }, "alias": "T", @@ -11098,7 +11098,7 @@ "id": "367", "seqid": 368, "position": { - "x": 587.200012, + "x": 367.000000, "y": -0.000000 }, "alias": "L", @@ -11109,7 +11109,7 @@ "id": "368", "seqid": 369, "position": { - "x": 588.799988, + "x": 368.000000, "y": -0.000000 }, "alias": "T", @@ -11120,7 +11120,7 @@ "id": "369", "seqid": 370, "position": { - "x": 590.400024, + "x": 369.000000, "y": -0.000000 }, "alias": "K", @@ -11131,7 +11131,7 @@ "id": "370", "seqid": 371, "position": { - "x": 592.000000, + "x": 370.000000, "y": -0.000000 }, "alias": "Y", @@ -11142,7 +11142,7 @@ "id": "371", "seqid": 372, "position": { - "x": 593.600037, + "x": 371.000000, "y": -0.000000 }, "alias": "W", @@ -11153,7 +11153,7 @@ "id": "372", "seqid": 373, "position": { - "x": 595.200012, + "x": 372.000000, "y": -0.000000 }, "alias": "A", @@ -11164,7 +11164,7 @@ "id": "373", "seqid": 374, "position": { - "x": 596.799988, + "x": 373.000000, "y": -0.000000 }, "alias": "S", @@ -11175,7 +11175,7 @@ "id": "374", "seqid": 375, "position": { - "x": 598.400024, + "x": 374.000000, "y": -0.000000 }, "alias": "R", @@ -11186,7 +11186,7 @@ "id": "375", "seqid": 376, "position": { - "x": 600.000000, + "x": 375.000000, "y": -0.000000 }, "alias": "I", @@ -11197,7 +11197,7 @@ "id": "376", "seqid": 377, "position": { - "x": 601.600037, + "x": 376.000000, "y": -0.000000 }, "alias": "A", @@ -11208,7 +11208,7 @@ "id": "377", "seqid": 378, "position": { - "x": 603.200012, + "x": 377.000000, "y": -0.000000 }, "alias": "R", @@ -11219,7 +11219,7 @@ "id": "378", "seqid": 379, "position": { - "x": 604.799988, + "x": 378.000000, "y": -0.000000 }, "alias": "E", @@ -11230,7 +11230,7 @@ "id": "379", "seqid": 380, "position": { - "x": 606.400024, + "x": 379.000000, "y": -0.000000 }, "alias": "G", @@ -11241,7 +11241,7 @@ "id": "380", "seqid": 381, "position": { - "x": 608.000000, + "x": 380.000000, "y": -0.000000 }, "alias": "R", @@ -11252,7 +11252,7 @@ "id": "381", "seqid": 382, "position": { - "x": 609.600037, + "x": 381.000000, "y": -0.000000 }, "alias": "K", @@ -11263,7 +11263,7 @@ "id": "382", "seqid": 383, "position": { - "x": 611.200012, + "x": 382.000000, "y": -0.000000 }, "alias": "F", @@ -11274,7 +11274,7 @@ "id": "383", "seqid": 384, "position": { - "x": 612.799988, + "x": 383.000000, "y": -0.000000 }, "alias": "G", @@ -11285,7 +11285,7 @@ "id": "384", "seqid": 385, "position": { - "x": 614.400024, + "x": 384.000000, "y": -0.000000 }, "alias": "V", @@ -11296,7 +11296,7 @@ "id": "385", "seqid": 386, "position": { - "x": 616.000000, + "x": 385.000000, "y": -0.000000 }, "alias": "G", @@ -11307,7 +11307,7 @@ "id": "386", "seqid": 387, "position": { - "x": 617.600037, + "x": 386.000000, "y": -0.000000 }, "alias": "L", @@ -11318,7 +11318,7 @@ "id": "387", "seqid": 388, "position": { - "x": 619.200012, + "x": 387.000000, "y": -0.000000 }, "alias": "T", @@ -11329,7 +11329,7 @@ "id": "388", "seqid": 389, "position": { - "x": 620.799988, + "x": 388.000000, "y": -0.000000 }, "alias": "I", @@ -11340,7 +11340,7 @@ "id": "389", "seqid": 390, "position": { - "x": 622.400024, + "x": 389.000000, "y": -0.000000 }, "alias": "V", @@ -11351,7 +11351,7 @@ "id": "390", "seqid": 391, "position": { - "x": 624.000000, + "x": 390.000000, "y": -0.000000 }, "alias": "S", @@ -11362,7 +11362,7 @@ "id": "391", "seqid": 392, "position": { - "x": 625.600037, + "x": 391.000000, "y": -0.000000 }, "alias": "Q", @@ -11373,7 +11373,7 @@ "id": "392", "seqid": 393, "position": { - "x": 627.200012, + "x": 392.000000, "y": -0.000000 }, "alias": "R", @@ -11384,7 +11384,7 @@ "id": "393", "seqid": 394, "position": { - "x": 628.799988, + "x": 393.000000, "y": -0.000000 }, "alias": "P", @@ -11395,7 +11395,7 @@ "id": "394", "seqid": 395, "position": { - "x": 630.400024, + "x": 394.000000, "y": -0.000000 }, "alias": "K", @@ -11406,7 +11406,7 @@ "id": "395", "seqid": 396, "position": { - "x": 632.000000, + "x": 395.000000, "y": -0.000000 }, "alias": "G", @@ -11417,7 +11417,7 @@ "id": "396", "seqid": 397, "position": { - "x": 633.600037, + "x": 396.000000, "y": -0.000000 }, "alias": "L", @@ -11428,7 +11428,7 @@ "id": "397", "seqid": 398, "position": { - "x": 635.200012, + "x": 397.000000, "y": -0.000000 }, "alias": "D", @@ -11439,7 +11439,7 @@ "id": "398", "seqid": 399, "position": { - "x": 636.799988, + "x": 398.000000, "y": -0.000000 }, "alias": "E", @@ -11450,7 +11450,7 @@ "id": "399", "seqid": 400, "position": { - "x": 638.400024, + "x": 399.000000, "y": -0.000000 }, "alias": "N", @@ -11461,7 +11461,7 @@ "id": "400", "seqid": 401, "position": { - "x": 640.000000, + "x": 400.000000, "y": -0.000000 }, "alias": "I", @@ -11472,7 +11472,7 @@ "id": "401", "seqid": 402, "position": { - "x": 641.600037, + "x": 401.000000, "y": -0.000000 }, "alias": "L", @@ -11483,7 +11483,7 @@ "id": "402", "seqid": 403, "position": { - "x": 643.200012, + "x": 402.000000, "y": -0.000000 }, "alias": "S", @@ -11494,7 +11494,7 @@ "id": "403", "seqid": 404, "position": { - "x": 644.799988, + "x": 403.000000, "y": -0.000000 }, "alias": "Q", @@ -11505,7 +11505,7 @@ "id": "404", "seqid": 405, "position": { - "x": 646.400024, + "x": 404.000000, "y": -0.000000 }, "alias": "M", @@ -11516,7 +11516,7 @@ "id": "405", "seqid": 406, "position": { - "x": 648.000000, + "x": 405.000000, "y": -0.000000 }, "alias": "T", @@ -11527,7 +11527,7 @@ "id": "406", "seqid": 407, "position": { - "x": 649.600037, + "x": 406.000000, "y": -0.000000 }, "alias": "N", @@ -11538,7 +11538,7 @@ "id": "407", "seqid": 408, "position": { - "x": 651.200012, + "x": 407.000000, "y": -0.000000 }, "alias": "K", @@ -11549,7 +11549,7 @@ "id": "408", "seqid": 409, "position": { - "x": 652.799988, + "x": 408.000000, "y": -0.000000 }, "alias": "I", @@ -11560,7 +11560,7 @@ "id": "409", "seqid": 410, "position": { - "x": 654.400024, + "x": 409.000000, "y": -0.000000 }, "alias": "I", @@ -11571,7 +11571,7 @@ "id": "410", "seqid": 411, "position": { - "x": 656.000000, + "x": 410.000000, "y": -0.000000 }, "alias": "L", @@ -11582,7 +11582,7 @@ "id": "411", "seqid": 412, "position": { - "x": 657.600037, + "x": 411.000000, "y": -0.000000 }, "alias": "K", @@ -11593,7 +11593,7 @@ "id": "412", "seqid": 413, "position": { - "x": 659.200012, + "x": 412.000000, "y": -0.000000 }, "alias": "I", @@ -11604,7 +11604,7 @@ "id": "413", "seqid": 414, "position": { - "x": 660.799988, + "x": 413.000000, "y": -0.000000 }, "alias": "I", @@ -11615,7 +11615,7 @@ "id": "414", "seqid": 415, "position": { - "x": 662.400024, + "x": 414.000000, "y": -0.000000 }, "alias": "E", @@ -11626,7 +11626,7 @@ "id": "415", "seqid": 416, "position": { - "x": 664.000000, + "x": 415.000000, "y": -0.000000 }, "alias": "P", @@ -11637,7 +11637,7 @@ "id": "416", "seqid": 417, "position": { - "x": 665.600037, + "x": 416.000000, "y": -0.000000 }, "alias": "T", @@ -11648,7 +11648,7 @@ "id": "417", "seqid": 418, "position": { - "x": 667.200012, + "x": 417.000000, "y": -0.000000 }, "alias": "D", @@ -11659,7 +11659,7 @@ "id": "418", "seqid": 419, "position": { - "x": 668.799988, + "x": 418.000000, "y": -0.000000 }, "alias": "K", @@ -11670,7 +11670,7 @@ "id": "419", "seqid": 420, "position": { - "x": 670.400024, + "x": 419.000000, "y": -0.000000 }, "alias": "K", @@ -11681,7 +11681,7 @@ "id": "420", "seqid": 421, "position": { - "x": 672.000000, + "x": 420.000000, "y": -0.000000 }, "alias": "Y", @@ -11692,7 +11692,7 @@ "id": "421", "seqid": 422, "position": { - "x": 673.600037, + "x": 421.000000, "y": -0.000000 }, "alias": "I", @@ -11703,7 +11703,7 @@ "id": "422", "seqid": 423, "position": { - "x": 675.200012, + "x": 422.000000, "y": -0.000000 }, "alias": "L", @@ -11714,7 +11714,7 @@ "id": "423", "seqid": 424, "position": { - "x": 676.799988, + "x": 423.000000, "y": -0.000000 }, "alias": "E", @@ -11725,7 +11725,7 @@ "id": "424", "seqid": 425, "position": { - "x": 678.400024, + "x": 424.000000, "y": -0.000000 }, "alias": "S", @@ -11736,7 +11736,7 @@ "id": "425", "seqid": 426, "position": { - "x": 680.000000, + "x": 425.000000, "y": -0.000000 }, "alias": "S", @@ -11747,7 +11747,7 @@ "id": "426", "seqid": 427, "position": { - "x": 681.600037, + "x": 426.000000, "y": -0.000000 }, "alias": "D", @@ -11758,7 +11758,7 @@ "id": "427", "seqid": 428, "position": { - "x": 683.200012, + "x": 427.000000, "y": -0.000000 }, "alias": "N", @@ -11769,7 +11769,7 @@ "id": "428", "seqid": 429, "position": { - "x": 684.799988, + "x": 428.000000, "y": -0.000000 }, "alias": "L", @@ -11780,7 +11780,7 @@ "id": "429", "seqid": 430, "position": { - "x": 686.400024, + "x": 429.000000, "y": -0.000000 }, "alias": "S", @@ -11791,7 +11791,7 @@ "id": "430", "seqid": 431, "position": { - "x": 688.000000, + "x": 430.000000, "y": -0.000000 }, "alias": "E", @@ -11802,7 +11802,7 @@ "id": "431", "seqid": 432, "position": { - "x": 689.600037, + "x": 431.000000, "y": -0.000000 }, "alias": "D", @@ -11813,7 +11813,7 @@ "id": "432", "seqid": 433, "position": { - "x": 691.200012, + "x": 432.000000, "y": -0.000000 }, "alias": "L", @@ -11824,7 +11824,7 @@ "id": "433", "seqid": 434, "position": { - "x": 692.799988, + "x": 433.000000, "y": -0.000000 }, "alias": "A", @@ -11835,7 +11835,7 @@ "id": "434", "seqid": 435, "position": { - "x": 694.400024, + "x": 434.000000, "y": -0.000000 }, "alias": "E", @@ -11846,7 +11846,7 @@ "id": "435", "seqid": 436, "position": { - "x": 696.000000, + "x": 435.000000, "y": -0.000000 }, "alias": "Q", @@ -11857,7 +11857,7 @@ "id": "436", "seqid": 437, "position": { - "x": 697.600037, + "x": 436.000000, "y": -0.000000 }, "alias": "L", @@ -11868,7 +11868,7 @@ "id": "437", "seqid": 438, "position": { - "x": 699.200012, + "x": 437.000000, "y": -0.000000 }, "alias": "S", @@ -11879,7 +11879,7 @@ "id": "438", "seqid": 439, "position": { - "x": 700.799988, + "x": 438.000000, "y": -0.000000 }, "alias": "S", @@ -11890,7 +11890,7 @@ "id": "439", "seqid": 440, "position": { - "x": 702.400024, + "x": 439.000000, "y": -0.000000 }, "alias": "L", @@ -11901,7 +11901,7 @@ "id": "440", "seqid": 441, "position": { - "x": 704.000000, + "x": 440.000000, "y": -0.000000 }, "alias": "D", @@ -11912,7 +11912,7 @@ "id": "441", "seqid": 442, "position": { - "x": 705.600037, + "x": 441.000000, "y": -0.000000 }, "alias": "V", @@ -11923,7 +11923,7 @@ "id": "442", "seqid": 443, "position": { - "x": 707.200012, + "x": 442.000000, "y": -0.000000 }, "alias": "G", @@ -11934,7 +11934,7 @@ "id": "443", "seqid": 444, "position": { - "x": 708.799988, + "x": 443.000000, "y": -0.000000 }, "alias": "E", @@ -11945,7 +11945,7 @@ "id": "444", "seqid": 445, "position": { - "x": 710.400024, + "x": 444.000000, "y": -0.000000 }, "alias": "A", @@ -11956,7 +11956,7 @@ "id": "445", "seqid": 446, "position": { - "x": 712.000000, + "x": 445.000000, "y": -0.000000 }, "alias": "I", @@ -11967,7 +11967,7 @@ "id": "446", "seqid": 447, "position": { - "x": 713.600037, + "x": 446.000000, "y": -0.000000 }, "alias": "I", @@ -11978,7 +11978,7 @@ "id": "447", "seqid": 448, "position": { - "x": 715.200012, + "x": 447.000000, "y": -0.000000 }, "alias": "I", @@ -11989,7 +11989,7 @@ "id": "448", "seqid": 449, "position": { - "x": 716.799988, + "x": 448.000000, "y": -0.000000 }, "alias": "G", @@ -12000,7 +12000,7 @@ "id": "449", "seqid": 450, "position": { - "x": 718.400024, + "x": 449.000000, "y": -0.000000 }, "alias": "K", @@ -12011,7 +12011,7 @@ "id": "450", "seqid": 451, "position": { - "x": 720.000000, + "x": 450.000000, "y": -0.000000 }, "alias": "I", @@ -12022,7 +12022,7 @@ "id": "451", "seqid": 452, "position": { - "x": 721.600037, + "x": 451.000000, "y": -0.000000 }, "alias": "V", @@ -12033,7 +12033,7 @@ "id": "452", "seqid": 453, "position": { - "x": 723.200012, + "x": 452.000000, "y": -0.000000 }, "alias": "K", @@ -12044,7 +12044,7 @@ "id": "453", "seqid": 454, "position": { - "x": 724.799988, + "x": 453.000000, "y": -0.000000 }, "alias": "L", @@ -12055,7 +12055,7 @@ "id": "454", "seqid": 455, "position": { - "x": 726.400024, + "x": 454.000000, "y": -0.000000 }, "alias": "P", @@ -12066,7 +12066,7 @@ "id": "455", "seqid": 456, "position": { - "x": 728.000000, + "x": 455.000000, "y": -0.000000 }, "alias": "A", @@ -12077,7 +12077,7 @@ "id": "456", "seqid": 457, "position": { - "x": 729.600037, + "x": 456.000000, "y": -0.000000 }, "alias": "V", @@ -12088,7 +12088,7 @@ "id": "457", "seqid": 458, "position": { - "x": 731.200012, + "x": 457.000000, "y": -0.000000 }, "alias": "V", @@ -12099,7 +12099,7 @@ "id": "458", "seqid": 459, "position": { - "x": 732.799988, + "x": 458.000000, "y": -0.000000 }, "alias": "K", @@ -12110,7 +12110,7 @@ "id": "459", "seqid": 460, "position": { - "x": 734.400024, + "x": 459.000000, "y": -0.000000 }, "alias": "I", @@ -12121,7 +12121,7 @@ "id": "460", "seqid": 461, "position": { - "x": 736.000000, + "x": 460.000000, "y": -0.000000 }, "alias": "D", @@ -12132,7 +12132,7 @@ "id": "461", "seqid": 462, "position": { - "x": 737.600037, + "x": 461.000000, "y": -0.000000 }, "alias": "M", @@ -12143,7 +12143,7 @@ "id": "462", "seqid": 463, "position": { - "x": 739.200012, + "x": 462.000000, "y": -0.000000 }, "alias": "F", @@ -12154,7 +12154,7 @@ "id": "463", "seqid": 464, "position": { - "x": 740.799988, + "x": 463.000000, "y": -0.000000 }, "alias": "E", @@ -12165,7 +12165,7 @@ "id": "464", "seqid": 465, "position": { - "x": 742.400024, + "x": 464.000000, "y": -0.000000 }, "alias": "G", @@ -12176,7 +12176,7 @@ "id": "465", "seqid": 466, "position": { - "x": 744.000000, + "x": 465.000000, "y": -0.000000 }, "alias": "K", @@ -12187,7 +12187,7 @@ "id": "466", "seqid": 467, "position": { - "x": 745.600037, + "x": 466.000000, "y": -0.000000 }, "alias": "L", @@ -12198,7 +12198,7 @@ "id": "467", "seqid": 468, "position": { - "x": 747.200012, + "x": 467.000000, "y": -0.000000 }, "alias": "L", @@ -12209,7 +12209,7 @@ "id": "468", "seqid": 469, "position": { - "x": 748.799988, + "x": 468.000000, "y": -0.000000 }, "alias": "G", @@ -12220,7 +12220,7 @@ "id": "469", "seqid": 470, "position": { - "x": 750.400024, + "x": 469.000000, "y": -0.000000 }, "alias": "S", @@ -12231,7 +12231,7 @@ "id": "470", "seqid": 471, "position": { - "x": 752.000000, + "x": 470.000000, "y": -0.000000 }, "alias": "D", @@ -12242,7 +12242,7 @@ "id": "471", "seqid": 472, "position": { - "x": 753.600037, + "x": 471.000000, "y": -0.000000 }, "alias": "P", @@ -12253,7 +12253,7 @@ "id": "472", "seqid": 473, "position": { - "x": 755.200012, + "x": 472.000000, "y": -0.000000 }, "alias": "D", @@ -12264,7 +12264,7 @@ "id": "473", "seqid": 474, "position": { - "x": 756.799988, + "x": 473.000000, "y": -0.000000 }, "alias": "M", @@ -12275,7 +12275,7 @@ "id": "474", "seqid": 475, "position": { - "x": 758.400024, + "x": 474.000000, "y": -0.000000 }, "alias": "I", @@ -12286,7 +12286,7 @@ "id": "475", "seqid": 476, "position": { - "x": 760.000000, + "x": 475.000000, "y": -0.000000 }, "alias": "G", @@ -12297,7 +12297,7 @@ "id": "476", "seqid": 477, "position": { - "x": 761.600037, + "x": 476.000000, "y": -0.000000 }, "alias": "E", @@ -12308,7 +12308,7 @@ "id": "477", "seqid": 478, "position": { - "x": 763.200012, + "x": 477.000000, "y": -0.000000 }, "alias": "W", @@ -12319,7 +12319,7 @@ "id": "478", "seqid": 479, "position": { - "x": 764.799988, + "x": 478.000000, "y": -0.000000 }, "alias": "K", @@ -12330,7 +12330,7 @@ "id": "479", "seqid": 480, "position": { - "x": 766.400024, + "x": 479.000000, "y": -0.000000 }, "alias": "K", @@ -12341,7 +12341,7 @@ "id": "480", "seqid": 481, "position": { - "x": 768.000000, + "x": 480.000000, "y": -0.000000 }, "alias": "V", @@ -12352,7 +12352,7 @@ "id": "481", "seqid": 482, "position": { - "x": 769.600037, + "x": 481.000000, "y": -0.000000 }, "alias": "A", @@ -12363,7 +12363,7 @@ "id": "482", "seqid": 483, "position": { - "x": 771.200012, + "x": 482.000000, "y": -0.000000 }, "alias": "A", @@ -12374,7 +12374,7 @@ "id": "483", "seqid": 484, "position": { - "x": 772.799988, + "x": 483.000000, "y": -0.000000 }, "alias": "S", @@ -12385,7 +12385,7 @@ "id": "484", "seqid": 485, "position": { - "x": 774.400024, + "x": 484.000000, "y": -0.000000 }, "alias": "E", @@ -12396,7 +12396,7 @@ "id": "485", "seqid": 486, "position": { - "x": 776.000000, + "x": 485.000000, "y": -0.000000 }, "alias": "K", @@ -12407,7 +12407,7 @@ "id": "486", "seqid": 487, "position": { - "x": 777.600037, + "x": 486.000000, "y": -0.000000 }, "alias": "I", @@ -12418,7 +12418,7 @@ "id": "487", "seqid": 488, "position": { - "x": 779.200012, + "x": 487.000000, "y": -0.000000 }, "alias": "A", @@ -12429,7 +12429,7 @@ "id": "488", "seqid": 489, "position": { - "x": 780.799988, + "x": 488.000000, "y": -0.000000 }, "alias": "K", @@ -12440,7 +12440,7 @@ "id": "489", "seqid": 490, "position": { - "x": 782.400024, + "x": 489.000000, "y": -0.000000 }, "alias": "G", @@ -12451,7 +12451,7 @@ "id": "490", "seqid": 491, "position": { - "x": 784.000000, + "x": 490.000000, "y": -0.000000 }, "alias": "F", @@ -12462,7 +12462,7 @@ "id": "491", "seqid": 492, "position": { - "x": 785.600037, + "x": 491.000000, "y": -0.000000 }, "alias": "A", @@ -12473,7 +12473,7 @@ "id": "492", "seqid": 493, "position": { - "x": 787.200012, + "x": 492.000000, "y": -0.000000 }, "alias": "D", @@ -12484,7 +12484,7 @@ "id": "493", "seqid": 494, "position": { - "x": 788.799988, + "x": 493.000000, "y": -0.000000 }, "alias": "F", @@ -12495,7 +12495,7 @@ "id": "494", "seqid": 495, "position": { - "x": 790.400024, + "x": 494.000000, "y": -0.000000 }, "alias": "G", @@ -12506,7 +12506,7 @@ "id": "495", "seqid": 496, "position": { - "x": 792.000000, + "x": 495.000000, "y": -0.000000 }, "alias": "T", @@ -12517,7 +12517,7 @@ "id": "496", "seqid": 497, "position": { - "x": 793.600037, + "x": 496.000000, "y": -0.000000 }, "alias": "E", @@ -12528,7 +12528,7 @@ "id": "497", "seqid": 498, "position": { - "x": 795.200012, + "x": 497.000000, "y": -0.000000 }, "alias": "I", @@ -12539,7 +12539,7 @@ "id": "498", "seqid": 499, "position": { - "x": 796.799988, + "x": 498.000000, "y": -0.000000 }, "alias": "G", @@ -12550,7 +12550,7 @@ "id": "499", "seqid": 500, "position": { - "x": 798.400024, + "x": 499.000000, "y": -0.000000 }, "alias": "D", diff --git a/api/tests/integration/tests/formats/ref/test_rna.ket b/api/tests/integration/tests/formats/ref/test_rna.ket index 6f188a5eae..b074b11dac 100644 --- a/api/tests/integration/tests/formats/ref/test_rna.ket +++ b/api/tests/integration/tests/formats/ref/test_rna.ket @@ -5351,7 +5351,7 @@ "seqid": 1, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -5361,7 +5361,7 @@ "id": "2", "seqid": 2, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "R", @@ -5372,8 +5372,8 @@ "id": "3", "seqid": 2, "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5383,7 +5383,7 @@ "id": "4", "seqid": 1, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -5394,7 +5394,7 @@ "id": "5", "seqid": 3, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "R", @@ -5405,8 +5405,8 @@ "id": "6", "seqid": 3, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5416,7 +5416,7 @@ "id": "7", "seqid": 2, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -5427,7 +5427,7 @@ "id": "8", "seqid": 4, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "R", @@ -5438,8 +5438,8 @@ "id": "9", "seqid": 4, "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -5449,7 +5449,7 @@ "id": "10", "seqid": 3, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -5460,7 +5460,7 @@ "id": "11", "seqid": 5, "position": { - "x": 12.800000, + "x": 8.000000, "y": -0.000000 }, "alias": "R", @@ -5471,8 +5471,8 @@ "id": "12", "seqid": 5, "position": { - "x": 12.800000, - "y": -1.600000 + "x": 8.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5482,7 +5482,7 @@ "id": "13", "seqid": 4, "position": { - "x": 11.200000, + "x": 7.000000, "y": -0.000000 }, "alias": "P", @@ -5493,7 +5493,7 @@ "id": "14", "seqid": 6, "position": { - "x": 16.000000, + "x": 10.000000, "y": -0.000000 }, "alias": "R", @@ -5504,8 +5504,8 @@ "id": "15", "seqid": 6, "position": { - "x": 16.000000, - "y": -1.600000 + "x": 10.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5515,7 +5515,7 @@ "id": "16", "seqid": 5, "position": { - "x": 14.400000, + "x": 9.000000, "y": -0.000000 }, "alias": "P", @@ -5526,7 +5526,7 @@ "id": "17", "seqid": 7, "position": { - "x": 19.200001, + "x": 12.000000, "y": -0.000000 }, "alias": "R", @@ -5537,8 +5537,8 @@ "id": "18", "seqid": 7, "position": { - "x": 19.200001, - "y": -1.600000 + "x": 12.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5548,7 +5548,7 @@ "id": "19", "seqid": 6, "position": { - "x": 17.600000, + "x": 11.000000, "y": -0.000000 }, "alias": "P", @@ -5559,7 +5559,7 @@ "id": "20", "seqid": 8, "position": { - "x": 22.400000, + "x": 14.000000, "y": -0.000000 }, "alias": "R", @@ -5570,8 +5570,8 @@ "id": "21", "seqid": 8, "position": { - "x": 22.400000, - "y": -1.600000 + "x": 14.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -5581,7 +5581,7 @@ "id": "22", "seqid": 7, "position": { - "x": 20.799999, + "x": 13.000000, "y": -0.000000 }, "alias": "P", @@ -5592,7 +5592,7 @@ "id": "23", "seqid": 9, "position": { - "x": 25.600000, + "x": 16.000000, "y": -0.000000 }, "alias": "R", @@ -5603,8 +5603,8 @@ "id": "24", "seqid": 9, "position": { - "x": 25.600000, - "y": -1.600000 + "x": 16.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -5614,7 +5614,7 @@ "id": "25", "seqid": 8, "position": { - "x": 24.000000, + "x": 15.000000, "y": -0.000000 }, "alias": "P", @@ -5625,7 +5625,7 @@ "id": "26", "seqid": 10, "position": { - "x": 28.800001, + "x": 18.000000, "y": -0.000000 }, "alias": "R", @@ -5636,8 +5636,8 @@ "id": "27", "seqid": 10, "position": { - "x": 28.800001, - "y": -1.600000 + "x": 18.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -5647,7 +5647,7 @@ "id": "28", "seqid": 9, "position": { - "x": 27.200001, + "x": 17.000000, "y": -0.000000 }, "alias": "P", @@ -5658,7 +5658,7 @@ "id": "29", "seqid": 11, "position": { - "x": 32.000000, + "x": 20.000000, "y": -0.000000 }, "alias": "R", @@ -5669,8 +5669,8 @@ "id": "30", "seqid": 11, "position": { - "x": 32.000000, - "y": -1.600000 + "x": 20.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5680,7 +5680,7 @@ "id": "31", "seqid": 10, "position": { - "x": 30.400000, + "x": 19.000000, "y": -0.000000 }, "alias": "P", @@ -5691,7 +5691,7 @@ "id": "32", "seqid": 12, "position": { - "x": 35.200001, + "x": 22.000000, "y": -0.000000 }, "alias": "R", @@ -5702,8 +5702,8 @@ "id": "33", "seqid": 12, "position": { - "x": 35.200001, - "y": -1.600000 + "x": 22.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -5713,7 +5713,7 @@ "id": "34", "seqid": 11, "position": { - "x": 33.600002, + "x": 21.000000, "y": -0.000000 }, "alias": "P", @@ -5724,7 +5724,7 @@ "id": "35", "seqid": 13, "position": { - "x": 38.400002, + "x": 24.000000, "y": -0.000000 }, "alias": "R", @@ -5735,8 +5735,8 @@ "id": "36", "seqid": 13, "position": { - "x": 38.400002, - "y": -1.600000 + "x": 24.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5746,7 +5746,7 @@ "id": "37", "seqid": 12, "position": { - "x": 36.800003, + "x": 23.000000, "y": -0.000000 }, "alias": "P", @@ -5757,7 +5757,7 @@ "id": "38", "seqid": 14, "position": { - "x": 41.600002, + "x": 26.000000, "y": -0.000000 }, "alias": "R", @@ -5768,8 +5768,8 @@ "id": "39", "seqid": 14, "position": { - "x": 41.600002, - "y": -1.600000 + "x": 26.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -5779,7 +5779,7 @@ "id": "40", "seqid": 13, "position": { - "x": 40.000004, + "x": 25.000000, "y": -0.000000 }, "alias": "P", @@ -5790,7 +5790,7 @@ "id": "41", "seqid": 15, "position": { - "x": 44.799999, + "x": 28.000000, "y": -0.000000 }, "alias": "R", @@ -5801,8 +5801,8 @@ "id": "42", "seqid": 15, "position": { - "x": 44.799999, - "y": -1.600000 + "x": 28.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -5812,7 +5812,7 @@ "id": "43", "seqid": 14, "position": { - "x": 43.200001, + "x": 27.000000, "y": -0.000000 }, "alias": "P", @@ -5823,7 +5823,7 @@ "id": "44", "seqid": 16, "position": { - "x": 48.000000, + "x": 30.000000, "y": -0.000000 }, "alias": "R", @@ -5834,8 +5834,8 @@ "id": "45", "seqid": 16, "position": { - "x": 48.000000, - "y": -1.600000 + "x": 30.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -5845,7 +5845,7 @@ "id": "46", "seqid": 15, "position": { - "x": 46.400002, + "x": 29.000000, "y": -0.000000 }, "alias": "P", @@ -5856,7 +5856,7 @@ "id": "47", "seqid": 17, "position": { - "x": 51.200001, + "x": 32.000000, "y": -0.000000 }, "alias": "R", @@ -5867,8 +5867,8 @@ "id": "48", "seqid": 17, "position": { - "x": 51.200001, - "y": -1.600000 + "x": 32.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -5878,7 +5878,7 @@ "id": "49", "seqid": 16, "position": { - "x": 49.600002, + "x": 31.000000, "y": -0.000000 }, "alias": "P", @@ -5889,7 +5889,7 @@ "id": "50", "seqid": 18, "position": { - "x": 54.400002, + "x": 34.000000, "y": -0.000000 }, "alias": "R", @@ -5900,8 +5900,8 @@ "id": "51", "seqid": 18, "position": { - "x": 54.400002, - "y": -1.600000 + "x": 34.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -5911,7 +5911,7 @@ "id": "52", "seqid": 17, "position": { - "x": 52.800003, + "x": 33.000000, "y": -0.000000 }, "alias": "P", @@ -5922,7 +5922,7 @@ "id": "53", "seqid": 19, "position": { - "x": 57.600002, + "x": 36.000000, "y": -0.000000 }, "alias": "R", @@ -5933,8 +5933,8 @@ "id": "54", "seqid": 19, "position": { - "x": 57.600002, - "y": -1.600000 + "x": 36.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -5944,7 +5944,7 @@ "id": "55", "seqid": 18, "position": { - "x": 56.000004, + "x": 35.000000, "y": -0.000000 }, "alias": "P", @@ -5955,7 +5955,7 @@ "id": "56", "seqid": 20, "position": { - "x": 60.799999, + "x": 38.000000, "y": -0.000000 }, "alias": "R", @@ -5966,8 +5966,8 @@ "id": "57", "seqid": 20, "position": { - "x": 60.799999, - "y": -1.600000 + "x": 38.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -5977,7 +5977,7 @@ "id": "58", "seqid": 19, "position": { - "x": 59.200001, + "x": 37.000000, "y": -0.000000 }, "alias": "P", @@ -5988,7 +5988,7 @@ "id": "59", "seqid": 21, "position": { - "x": 64.000000, + "x": 40.000000, "y": -0.000000 }, "alias": "R", @@ -5999,8 +5999,8 @@ "id": "60", "seqid": 21, "position": { - "x": 64.000000, - "y": -1.600000 + "x": 40.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6010,7 +6010,7 @@ "id": "61", "seqid": 20, "position": { - "x": 62.400002, + "x": 39.000000, "y": -0.000000 }, "alias": "P", @@ -6021,7 +6021,7 @@ "id": "62", "seqid": 22, "position": { - "x": 67.200005, + "x": 42.000000, "y": -0.000000 }, "alias": "R", @@ -6032,8 +6032,8 @@ "id": "63", "seqid": 22, "position": { - "x": 67.200005, - "y": -1.600000 + "x": 42.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6043,7 +6043,7 @@ "id": "64", "seqid": 21, "position": { - "x": 65.600006, + "x": 41.000000, "y": -0.000000 }, "alias": "P", @@ -6054,7 +6054,7 @@ "id": "65", "seqid": 23, "position": { - "x": 70.400002, + "x": 44.000000, "y": -0.000000 }, "alias": "R", @@ -6065,8 +6065,8 @@ "id": "66", "seqid": 23, "position": { - "x": 70.400002, - "y": -1.600000 + "x": 44.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6076,7 +6076,7 @@ "id": "67", "seqid": 22, "position": { - "x": 68.800003, + "x": 43.000000, "y": -0.000000 }, "alias": "P", @@ -6087,7 +6087,7 @@ "id": "68", "seqid": 24, "position": { - "x": 73.599998, + "x": 46.000000, "y": -0.000000 }, "alias": "R", @@ -6098,8 +6098,8 @@ "id": "69", "seqid": 24, "position": { - "x": 73.599998, - "y": -1.600000 + "x": 46.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6109,7 +6109,7 @@ "id": "70", "seqid": 23, "position": { - "x": 72.000000, + "x": 45.000000, "y": -0.000000 }, "alias": "P", @@ -6120,7 +6120,7 @@ "id": "71", "seqid": 25, "position": { - "x": 76.800003, + "x": 48.000000, "y": -0.000000 }, "alias": "R", @@ -6131,8 +6131,8 @@ "id": "72", "seqid": 25, "position": { - "x": 76.800003, - "y": -1.600000 + "x": 48.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6142,7 +6142,7 @@ "id": "73", "seqid": 24, "position": { - "x": 75.200005, + "x": 47.000000, "y": -0.000000 }, "alias": "P", @@ -6153,7 +6153,7 @@ "id": "74", "seqid": 26, "position": { - "x": 80.000000, + "x": 50.000000, "y": -0.000000 }, "alias": "R", @@ -6164,8 +6164,8 @@ "id": "75", "seqid": 26, "position": { - "x": 80.000000, - "y": -1.600000 + "x": 50.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -6175,7 +6175,7 @@ "id": "76", "seqid": 25, "position": { - "x": 78.400002, + "x": 49.000000, "y": -0.000000 }, "alias": "P", @@ -6186,7 +6186,7 @@ "id": "77", "seqid": 27, "position": { - "x": 83.200005, + "x": 52.000000, "y": -0.000000 }, "alias": "R", @@ -6197,8 +6197,8 @@ "id": "78", "seqid": 27, "position": { - "x": 83.200005, - "y": -1.600000 + "x": 52.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6208,7 +6208,7 @@ "id": "79", "seqid": 26, "position": { - "x": 81.600006, + "x": 51.000000, "y": -0.000000 }, "alias": "P", @@ -6219,7 +6219,7 @@ "id": "80", "seqid": 28, "position": { - "x": 86.400002, + "x": 54.000000, "y": -0.000000 }, "alias": "R", @@ -6230,8 +6230,8 @@ "id": "81", "seqid": 28, "position": { - "x": 86.400002, - "y": -1.600000 + "x": 54.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6241,7 +6241,7 @@ "id": "82", "seqid": 27, "position": { - "x": 84.800003, + "x": 53.000000, "y": -0.000000 }, "alias": "P", @@ -6252,7 +6252,7 @@ "id": "83", "seqid": 29, "position": { - "x": 89.599998, + "x": 56.000000, "y": -0.000000 }, "alias": "R", @@ -6263,8 +6263,8 @@ "id": "84", "seqid": 29, "position": { - "x": 89.599998, - "y": -1.600000 + "x": 56.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6274,7 +6274,7 @@ "id": "85", "seqid": 28, "position": { - "x": 88.000000, + "x": 55.000000, "y": -0.000000 }, "alias": "P", @@ -6285,7 +6285,7 @@ "id": "86", "seqid": 30, "position": { - "x": 92.800003, + "x": 58.000000, "y": -0.000000 }, "alias": "R", @@ -6296,8 +6296,8 @@ "id": "87", "seqid": 30, "position": { - "x": 92.800003, - "y": -1.600000 + "x": 58.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6307,7 +6307,7 @@ "id": "88", "seqid": 29, "position": { - "x": 91.200005, + "x": 57.000000, "y": -0.000000 }, "alias": "P", @@ -6318,7 +6318,7 @@ "id": "89", "seqid": 31, "position": { - "x": 96.000000, + "x": 60.000000, "y": -0.000000 }, "alias": "R", @@ -6329,8 +6329,8 @@ "id": "90", "seqid": 31, "position": { - "x": 96.000000, - "y": -1.600000 + "x": 60.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6340,7 +6340,7 @@ "id": "91", "seqid": 30, "position": { - "x": 94.400002, + "x": 59.000000, "y": -0.000000 }, "alias": "P", @@ -6351,7 +6351,7 @@ "id": "92", "seqid": 32, "position": { - "x": 99.200005, + "x": 62.000000, "y": -0.000000 }, "alias": "R", @@ -6362,8 +6362,8 @@ "id": "93", "seqid": 32, "position": { - "x": 99.200005, - "y": -1.600000 + "x": 62.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6373,7 +6373,7 @@ "id": "94", "seqid": 31, "position": { - "x": 97.600006, + "x": 61.000000, "y": -0.000000 }, "alias": "P", @@ -6384,7 +6384,7 @@ "id": "95", "seqid": 33, "position": { - "x": 102.400002, + "x": 64.000000, "y": -0.000000 }, "alias": "R", @@ -6395,8 +6395,8 @@ "id": "96", "seqid": 33, "position": { - "x": 102.400002, - "y": -1.600000 + "x": 64.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6406,7 +6406,7 @@ "id": "97", "seqid": 32, "position": { - "x": 100.800003, + "x": 63.000000, "y": -0.000000 }, "alias": "P", @@ -6417,7 +6417,7 @@ "id": "98", "seqid": 34, "position": { - "x": 105.599998, + "x": 66.000000, "y": -0.000000 }, "alias": "R", @@ -6428,8 +6428,8 @@ "id": "99", "seqid": 34, "position": { - "x": 105.599998, - "y": -1.600000 + "x": 66.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6439,7 +6439,7 @@ "id": "100", "seqid": 33, "position": { - "x": 104.000000, + "x": 65.000000, "y": -0.000000 }, "alias": "P", @@ -6450,7 +6450,7 @@ "id": "101", "seqid": 35, "position": { - "x": 108.800003, + "x": 68.000000, "y": -0.000000 }, "alias": "R", @@ -6461,8 +6461,8 @@ "id": "102", "seqid": 35, "position": { - "x": 108.800003, - "y": -1.600000 + "x": 68.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6472,7 +6472,7 @@ "id": "103", "seqid": 34, "position": { - "x": 107.200005, + "x": 67.000000, "y": -0.000000 }, "alias": "P", @@ -6483,7 +6483,7 @@ "id": "104", "seqid": 36, "position": { - "x": 112.000000, + "x": 70.000000, "y": -0.000000 }, "alias": "R", @@ -6494,8 +6494,8 @@ "id": "105", "seqid": 36, "position": { - "x": 112.000000, - "y": -1.600000 + "x": 70.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6505,7 +6505,7 @@ "id": "106", "seqid": 35, "position": { - "x": 110.400002, + "x": 69.000000, "y": -0.000000 }, "alias": "P", @@ -6516,7 +6516,7 @@ "id": "107", "seqid": 37, "position": { - "x": 115.200005, + "x": 72.000000, "y": -0.000000 }, "alias": "R", @@ -6527,8 +6527,8 @@ "id": "108", "seqid": 37, "position": { - "x": 115.200005, - "y": -1.600000 + "x": 72.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6538,7 +6538,7 @@ "id": "109", "seqid": 36, "position": { - "x": 113.600006, + "x": 71.000000, "y": -0.000000 }, "alias": "P", @@ -6549,7 +6549,7 @@ "id": "110", "seqid": 38, "position": { - "x": 118.400002, + "x": 74.000000, "y": -0.000000 }, "alias": "R", @@ -6560,8 +6560,8 @@ "id": "111", "seqid": 38, "position": { - "x": 118.400002, - "y": -1.600000 + "x": 74.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6571,7 +6571,7 @@ "id": "112", "seqid": 37, "position": { - "x": 116.800003, + "x": 73.000000, "y": -0.000000 }, "alias": "P", @@ -6582,7 +6582,7 @@ "id": "113", "seqid": 39, "position": { - "x": 121.599998, + "x": 76.000000, "y": -0.000000 }, "alias": "R", @@ -6593,8 +6593,8 @@ "id": "114", "seqid": 39, "position": { - "x": 121.599998, - "y": -1.600000 + "x": 76.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6604,7 +6604,7 @@ "id": "115", "seqid": 38, "position": { - "x": 120.000000, + "x": 75.000000, "y": -0.000000 }, "alias": "P", @@ -6615,7 +6615,7 @@ "id": "116", "seqid": 40, "position": { - "x": 124.800003, + "x": 78.000000, "y": -0.000000 }, "alias": "R", @@ -6626,8 +6626,8 @@ "id": "117", "seqid": 40, "position": { - "x": 124.800003, - "y": -1.600000 + "x": 78.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6637,7 +6637,7 @@ "id": "118", "seqid": 39, "position": { - "x": 123.200005, + "x": 77.000000, "y": -0.000000 }, "alias": "P", @@ -6648,7 +6648,7 @@ "id": "119", "seqid": 41, "position": { - "x": 128.000000, + "x": 80.000000, "y": -0.000000 }, "alias": "R", @@ -6659,8 +6659,8 @@ "id": "120", "seqid": 41, "position": { - "x": 128.000000, - "y": -1.600000 + "x": 80.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6670,7 +6670,7 @@ "id": "121", "seqid": 40, "position": { - "x": 126.400002, + "x": 79.000000, "y": -0.000000 }, "alias": "P", @@ -6681,7 +6681,7 @@ "id": "122", "seqid": 42, "position": { - "x": 131.199997, + "x": 82.000000, "y": -0.000000 }, "alias": "R", @@ -6692,8 +6692,8 @@ "id": "123", "seqid": 42, "position": { - "x": 131.199997, - "y": -1.600000 + "x": 82.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6703,7 +6703,7 @@ "id": "124", "seqid": 41, "position": { - "x": 129.599991, + "x": 81.000000, "y": -0.000000 }, "alias": "P", @@ -6714,7 +6714,7 @@ "id": "125", "seqid": 43, "position": { - "x": 134.400009, + "x": 84.000000, "y": -0.000000 }, "alias": "R", @@ -6725,8 +6725,8 @@ "id": "126", "seqid": 43, "position": { - "x": 134.400009, - "y": -1.600000 + "x": 84.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6736,7 +6736,7 @@ "id": "127", "seqid": 42, "position": { - "x": 132.800003, + "x": 83.000000, "y": -0.000000 }, "alias": "P", @@ -6747,7 +6747,7 @@ "id": "128", "seqid": 44, "position": { - "x": 137.600006, + "x": 86.000000, "y": -0.000000 }, "alias": "R", @@ -6758,8 +6758,8 @@ "id": "129", "seqid": 44, "position": { - "x": 137.600006, - "y": -1.600000 + "x": 86.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6769,7 +6769,7 @@ "id": "130", "seqid": 43, "position": { - "x": 136.000000, + "x": 85.000000, "y": -0.000000 }, "alias": "P", @@ -6780,7 +6780,7 @@ "id": "131", "seqid": 45, "position": { - "x": 140.800003, + "x": 88.000000, "y": -0.000000 }, "alias": "R", @@ -6791,8 +6791,8 @@ "id": "132", "seqid": 45, "position": { - "x": 140.800003, - "y": -1.600000 + "x": 88.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6802,7 +6802,7 @@ "id": "133", "seqid": 44, "position": { - "x": 139.199997, + "x": 87.000000, "y": -0.000000 }, "alias": "P", @@ -6813,7 +6813,7 @@ "id": "134", "seqid": 46, "position": { - "x": 144.000000, + "x": 90.000000, "y": -0.000000 }, "alias": "R", @@ -6824,8 +6824,8 @@ "id": "135", "seqid": 46, "position": { - "x": 144.000000, - "y": -1.600000 + "x": 90.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6835,7 +6835,7 @@ "id": "136", "seqid": 45, "position": { - "x": 142.399994, + "x": 89.000000, "y": -0.000000 }, "alias": "P", @@ -6846,7 +6846,7 @@ "id": "137", "seqid": 47, "position": { - "x": 147.199997, + "x": 92.000000, "y": -0.000000 }, "alias": "R", @@ -6857,8 +6857,8 @@ "id": "138", "seqid": 47, "position": { - "x": 147.199997, - "y": -1.600000 + "x": 92.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6868,7 +6868,7 @@ "id": "139", "seqid": 46, "position": { - "x": 145.599991, + "x": 91.000000, "y": -0.000000 }, "alias": "P", @@ -6879,7 +6879,7 @@ "id": "140", "seqid": 48, "position": { - "x": 150.400009, + "x": 94.000000, "y": -0.000000 }, "alias": "R", @@ -6890,8 +6890,8 @@ "id": "141", "seqid": 48, "position": { - "x": 150.400009, - "y": -1.600000 + "x": 94.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -6901,7 +6901,7 @@ "id": "142", "seqid": 47, "position": { - "x": 148.800003, + "x": 93.000000, "y": -0.000000 }, "alias": "P", @@ -6912,7 +6912,7 @@ "id": "143", "seqid": 49, "position": { - "x": 153.600006, + "x": 96.000000, "y": -0.000000 }, "alias": "R", @@ -6923,8 +6923,8 @@ "id": "144", "seqid": 49, "position": { - "x": 153.600006, - "y": -1.600000 + "x": 96.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -6934,7 +6934,7 @@ "id": "145", "seqid": 48, "position": { - "x": 152.000000, + "x": 95.000000, "y": -0.000000 }, "alias": "P", @@ -6945,7 +6945,7 @@ "id": "146", "seqid": 50, "position": { - "x": 156.800003, + "x": 98.000000, "y": -0.000000 }, "alias": "R", @@ -6956,8 +6956,8 @@ "id": "147", "seqid": 50, "position": { - "x": 156.800003, - "y": -1.600000 + "x": 98.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -6967,7 +6967,7 @@ "id": "148", "seqid": 49, "position": { - "x": 155.199997, + "x": 97.000000, "y": -0.000000 }, "alias": "P", @@ -6978,7 +6978,7 @@ "id": "149", "seqid": 51, "position": { - "x": 160.000000, + "x": 100.000000, "y": -0.000000 }, "alias": "R", @@ -6989,8 +6989,8 @@ "id": "150", "seqid": 51, "position": { - "x": 160.000000, - "y": -1.600000 + "x": 100.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -7000,7 +7000,7 @@ "id": "151", "seqid": 50, "position": { - "x": 158.399994, + "x": 99.000000, "y": -0.000000 }, "alias": "P", @@ -7011,7 +7011,7 @@ "id": "152", "seqid": 52, "position": { - "x": 163.199997, + "x": 102.000000, "y": -0.000000 }, "alias": "R", @@ -7022,8 +7022,8 @@ "id": "153", "seqid": 52, "position": { - "x": 163.199997, - "y": -1.600000 + "x": 102.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -7033,7 +7033,7 @@ "id": "154", "seqid": 51, "position": { - "x": 161.599991, + "x": 101.000000, "y": -0.000000 }, "alias": "P", @@ -7044,7 +7044,7 @@ "id": "155", "seqid": 53, "position": { - "x": 166.400009, + "x": 104.000000, "y": -0.000000 }, "alias": "R", @@ -7055,8 +7055,8 @@ "id": "156", "seqid": 53, "position": { - "x": 166.400009, - "y": -1.600000 + "x": 104.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -7066,7 +7066,7 @@ "id": "157", "seqid": 52, "position": { - "x": 164.800003, + "x": 103.000000, "y": -0.000000 }, "alias": "P", @@ -7077,7 +7077,7 @@ "id": "158", "seqid": 54, "position": { - "x": 169.600006, + "x": 106.000000, "y": -0.000000 }, "alias": "R", @@ -7088,8 +7088,8 @@ "id": "159", "seqid": 54, "position": { - "x": 169.600006, - "y": -1.600000 + "x": 106.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7099,7 +7099,7 @@ "id": "160", "seqid": 53, "position": { - "x": 168.000000, + "x": 105.000000, "y": -0.000000 }, "alias": "P", @@ -7110,7 +7110,7 @@ "id": "161", "seqid": 55, "position": { - "x": 172.800003, + "x": 108.000000, "y": -0.000000 }, "alias": "R", @@ -7121,8 +7121,8 @@ "id": "162", "seqid": 55, "position": { - "x": 172.800003, - "y": -1.600000 + "x": 108.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7132,7 +7132,7 @@ "id": "163", "seqid": 54, "position": { - "x": 171.199997, + "x": 107.000000, "y": -0.000000 }, "alias": "P", @@ -7143,7 +7143,7 @@ "id": "164", "seqid": 56, "position": { - "x": 176.000000, + "x": 110.000000, "y": -0.000000 }, "alias": "R", @@ -7154,8 +7154,8 @@ "id": "165", "seqid": 56, "position": { - "x": 176.000000, - "y": -1.600000 + "x": 110.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7165,7 +7165,7 @@ "id": "166", "seqid": 55, "position": { - "x": 174.399994, + "x": 109.000000, "y": -0.000000 }, "alias": "P", @@ -7176,7 +7176,7 @@ "id": "167", "seqid": 57, "position": { - "x": 179.199997, + "x": 112.000000, "y": -0.000000 }, "alias": "R", @@ -7187,8 +7187,8 @@ "id": "168", "seqid": 57, "position": { - "x": 179.199997, - "y": -1.600000 + "x": 112.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7198,7 +7198,7 @@ "id": "169", "seqid": 56, "position": { - "x": 177.599991, + "x": 111.000000, "y": -0.000000 }, "alias": "P", @@ -7209,7 +7209,7 @@ "id": "170", "seqid": 58, "position": { - "x": 182.400009, + "x": 114.000000, "y": -0.000000 }, "alias": "R", @@ -7220,8 +7220,8 @@ "id": "171", "seqid": 58, "position": { - "x": 182.400009, - "y": -1.600000 + "x": 114.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -7231,7 +7231,7 @@ "id": "172", "seqid": 57, "position": { - "x": 180.800003, + "x": 113.000000, "y": -0.000000 }, "alias": "P", @@ -7242,7 +7242,7 @@ "id": "173", "seqid": 59, "position": { - "x": 185.600006, + "x": 116.000000, "y": -0.000000 }, "alias": "R", @@ -7253,8 +7253,8 @@ "id": "174", "seqid": 59, "position": { - "x": 185.600006, - "y": -1.600000 + "x": 116.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -7264,7 +7264,7 @@ "id": "175", "seqid": 58, "position": { - "x": 184.000000, + "x": 115.000000, "y": -0.000000 }, "alias": "P", @@ -7275,7 +7275,7 @@ "id": "176", "seqid": 60, "position": { - "x": 188.800003, + "x": 118.000000, "y": -0.000000 }, "alias": "R", @@ -7286,8 +7286,8 @@ "id": "177", "seqid": 60, "position": { - "x": 188.800003, - "y": -1.600000 + "x": 118.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7297,7 +7297,7 @@ "id": "178", "seqid": 59, "position": { - "x": 187.199997, + "x": 117.000000, "y": -0.000000 }, "alias": "P", @@ -7308,7 +7308,7 @@ "id": "179", "seqid": 61, "position": { - "x": 192.000000, + "x": 120.000000, "y": -0.000000 }, "alias": "R", @@ -7319,8 +7319,8 @@ "id": "180", "seqid": 61, "position": { - "x": 192.000000, - "y": -1.600000 + "x": 120.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7330,7 +7330,7 @@ "id": "181", "seqid": 60, "position": { - "x": 190.399994, + "x": 119.000000, "y": -0.000000 }, "alias": "P", @@ -7341,7 +7341,7 @@ "id": "182", "seqid": 62, "position": { - "x": 195.199997, + "x": 122.000000, "y": -0.000000 }, "alias": "R", @@ -7352,8 +7352,8 @@ "id": "183", "seqid": 62, "position": { - "x": 195.199997, - "y": -1.600000 + "x": 122.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7363,7 +7363,7 @@ "id": "184", "seqid": 61, "position": { - "x": 193.599991, + "x": 121.000000, "y": -0.000000 }, "alias": "P", @@ -7374,7 +7374,7 @@ "id": "185", "seqid": 63, "position": { - "x": 198.400009, + "x": 124.000000, "y": -0.000000 }, "alias": "R", @@ -7385,8 +7385,8 @@ "id": "186", "seqid": 63, "position": { - "x": 198.400009, - "y": -1.600000 + "x": 124.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -7396,7 +7396,7 @@ "id": "187", "seqid": 62, "position": { - "x": 196.800003, + "x": 123.000000, "y": -0.000000 }, "alias": "P", @@ -7407,7 +7407,7 @@ "id": "188", "seqid": 64, "position": { - "x": 201.600006, + "x": 126.000000, "y": -0.000000 }, "alias": "R", @@ -7418,8 +7418,8 @@ "id": "189", "seqid": 64, "position": { - "x": 201.600006, - "y": -1.600000 + "x": 126.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7429,7 +7429,7 @@ "id": "190", "seqid": 63, "position": { - "x": 200.000000, + "x": 125.000000, "y": -0.000000 }, "alias": "P", @@ -7440,7 +7440,7 @@ "id": "191", "seqid": 65, "position": { - "x": 204.800003, + "x": 128.000000, "y": -0.000000 }, "alias": "R", @@ -7451,8 +7451,8 @@ "id": "192", "seqid": 65, "position": { - "x": 204.800003, - "y": -1.600000 + "x": 128.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7462,7 +7462,7 @@ "id": "193", "seqid": 64, "position": { - "x": 203.199997, + "x": 127.000000, "y": -0.000000 }, "alias": "P", @@ -7473,7 +7473,7 @@ "id": "194", "seqid": 66, "position": { - "x": 208.000000, + "x": 130.000000, "y": -0.000000 }, "alias": "R", @@ -7484,8 +7484,8 @@ "id": "195", "seqid": 66, "position": { - "x": 208.000000, - "y": -1.600000 + "x": 130.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7495,7 +7495,7 @@ "id": "196", "seqid": 65, "position": { - "x": 206.399994, + "x": 129.000000, "y": -0.000000 }, "alias": "P", @@ -7506,7 +7506,7 @@ "id": "197", "seqid": 67, "position": { - "x": 211.199997, + "x": 132.000000, "y": -0.000000 }, "alias": "R", @@ -7517,8 +7517,8 @@ "id": "198", "seqid": 67, "position": { - "x": 211.199997, - "y": -1.600000 + "x": 132.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7528,7 +7528,7 @@ "id": "199", "seqid": 66, "position": { - "x": 209.599991, + "x": 131.000000, "y": -0.000000 }, "alias": "P", @@ -7539,7 +7539,7 @@ "id": "200", "seqid": 68, "position": { - "x": 214.400009, + "x": 134.000000, "y": -0.000000 }, "alias": "R", @@ -7550,8 +7550,8 @@ "id": "201", "seqid": 68, "position": { - "x": 214.400009, - "y": -1.600000 + "x": 134.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7561,7 +7561,7 @@ "id": "202", "seqid": 67, "position": { - "x": 212.800003, + "x": 133.000000, "y": -0.000000 }, "alias": "P", @@ -7572,7 +7572,7 @@ "id": "203", "seqid": 69, "position": { - "x": 217.600006, + "x": 136.000000, "y": -0.000000 }, "alias": "R", @@ -7583,8 +7583,8 @@ "id": "204", "seqid": 69, "position": { - "x": 217.600006, - "y": -1.600000 + "x": 136.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7594,7 +7594,7 @@ "id": "205", "seqid": 68, "position": { - "x": 216.000000, + "x": 135.000000, "y": -0.000000 }, "alias": "P", @@ -7605,7 +7605,7 @@ "id": "206", "seqid": 70, "position": { - "x": 220.800003, + "x": 138.000000, "y": -0.000000 }, "alias": "R", @@ -7616,8 +7616,8 @@ "id": "207", "seqid": 70, "position": { - "x": 220.800003, - "y": -1.600000 + "x": 138.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7627,7 +7627,7 @@ "id": "208", "seqid": 69, "position": { - "x": 219.199997, + "x": 137.000000, "y": -0.000000 }, "alias": "P", @@ -7638,7 +7638,7 @@ "id": "209", "seqid": 71, "position": { - "x": 224.000000, + "x": 140.000000, "y": -0.000000 }, "alias": "R", @@ -7649,8 +7649,8 @@ "id": "210", "seqid": 71, "position": { - "x": 224.000000, - "y": -1.600000 + "x": 140.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7660,7 +7660,7 @@ "id": "211", "seqid": 70, "position": { - "x": 222.399994, + "x": 139.000000, "y": -0.000000 }, "alias": "P", @@ -7671,7 +7671,7 @@ "id": "212", "seqid": 72, "position": { - "x": 227.199997, + "x": 142.000000, "y": -0.000000 }, "alias": "R", @@ -7682,8 +7682,8 @@ "id": "213", "seqid": 72, "position": { - "x": 227.199997, - "y": -1.600000 + "x": 142.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7693,7 +7693,7 @@ "id": "214", "seqid": 71, "position": { - "x": 225.599991, + "x": 141.000000, "y": -0.000000 }, "alias": "P", @@ -7704,7 +7704,7 @@ "id": "215", "seqid": 73, "position": { - "x": 230.400009, + "x": 144.000000, "y": -0.000000 }, "alias": "R", @@ -7715,8 +7715,8 @@ "id": "216", "seqid": 73, "position": { - "x": 230.400009, - "y": -1.600000 + "x": 144.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -7726,7 +7726,7 @@ "id": "217", "seqid": 72, "position": { - "x": 228.800003, + "x": 143.000000, "y": -0.000000 }, "alias": "P", @@ -7737,7 +7737,7 @@ "id": "218", "seqid": 74, "position": { - "x": 233.600006, + "x": 146.000000, "y": -0.000000 }, "alias": "R", @@ -7748,8 +7748,8 @@ "id": "219", "seqid": 74, "position": { - "x": 233.600006, - "y": -1.600000 + "x": 146.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7759,7 +7759,7 @@ "id": "220", "seqid": 73, "position": { - "x": 232.000000, + "x": 145.000000, "y": -0.000000 }, "alias": "P", @@ -7770,7 +7770,7 @@ "id": "221", "seqid": 75, "position": { - "x": 236.800003, + "x": 148.000000, "y": -0.000000 }, "alias": "R", @@ -7781,8 +7781,8 @@ "id": "222", "seqid": 75, "position": { - "x": 236.800003, - "y": -1.600000 + "x": 148.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7792,7 +7792,7 @@ "id": "223", "seqid": 74, "position": { - "x": 235.199997, + "x": 147.000000, "y": -0.000000 }, "alias": "P", @@ -7803,7 +7803,7 @@ "id": "224", "seqid": 76, "position": { - "x": 240.000000, + "x": 150.000000, "y": -0.000000 }, "alias": "R", @@ -7814,8 +7814,8 @@ "id": "225", "seqid": 76, "position": { - "x": 240.000000, - "y": -1.600000 + "x": 150.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7825,7 +7825,7 @@ "id": "226", "seqid": 75, "position": { - "x": 238.399994, + "x": 149.000000, "y": -0.000000 }, "alias": "P", @@ -7836,7 +7836,7 @@ "id": "227", "seqid": 77, "position": { - "x": 243.199997, + "x": 152.000000, "y": -0.000000 }, "alias": "R", @@ -7847,8 +7847,8 @@ "id": "228", "seqid": 77, "position": { - "x": 243.199997, - "y": -1.600000 + "x": 152.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -7858,7 +7858,7 @@ "id": "229", "seqid": 76, "position": { - "x": 241.599991, + "x": 151.000000, "y": -0.000000 }, "alias": "P", @@ -7869,7 +7869,7 @@ "id": "230", "seqid": 78, "position": { - "x": 246.400009, + "x": 154.000000, "y": -0.000000 }, "alias": "R", @@ -7880,8 +7880,8 @@ "id": "231", "seqid": 78, "position": { - "x": 246.400009, - "y": -1.600000 + "x": 154.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -7891,7 +7891,7 @@ "id": "232", "seqid": 77, "position": { - "x": 244.800003, + "x": 153.000000, "y": -0.000000 }, "alias": "P", @@ -7902,7 +7902,7 @@ "id": "233", "seqid": 79, "position": { - "x": 249.600006, + "x": 156.000000, "y": -0.000000 }, "alias": "R", @@ -7913,8 +7913,8 @@ "id": "234", "seqid": 79, "position": { - "x": 249.600006, - "y": -1.600000 + "x": 156.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -7924,7 +7924,7 @@ "id": "235", "seqid": 78, "position": { - "x": 248.000000, + "x": 155.000000, "y": -0.000000 }, "alias": "P", @@ -7935,7 +7935,7 @@ "id": "236", "seqid": 80, "position": { - "x": 252.800003, + "x": 158.000000, "y": -0.000000 }, "alias": "R", @@ -7946,8 +7946,8 @@ "id": "237", "seqid": 80, "position": { - "x": 252.800003, - "y": -1.600000 + "x": 158.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -7957,7 +7957,7 @@ "id": "238", "seqid": 79, "position": { - "x": 251.199997, + "x": 157.000000, "y": -0.000000 }, "alias": "P", @@ -7968,7 +7968,7 @@ "id": "239", "seqid": 81, "position": { - "x": 256.000000, + "x": 160.000000, "y": -0.000000 }, "alias": "R", @@ -7979,8 +7979,8 @@ "id": "240", "seqid": 81, "position": { - "x": 256.000000, - "y": -1.600000 + "x": 160.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -7990,7 +7990,7 @@ "id": "241", "seqid": 80, "position": { - "x": 254.399994, + "x": 159.000000, "y": -0.000000 }, "alias": "P", @@ -8001,7 +8001,7 @@ "id": "242", "seqid": 82, "position": { - "x": 259.200012, + "x": 162.000000, "y": -0.000000 }, "alias": "R", @@ -8012,8 +8012,8 @@ "id": "243", "seqid": 82, "position": { - "x": 259.200012, - "y": -1.600000 + "x": 162.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8023,7 +8023,7 @@ "id": "244", "seqid": 81, "position": { - "x": 257.600006, + "x": 161.000000, "y": -0.000000 }, "alias": "P", @@ -8034,7 +8034,7 @@ "id": "245", "seqid": 83, "position": { - "x": 262.399994, + "x": 164.000000, "y": -0.000000 }, "alias": "R", @@ -8045,8 +8045,8 @@ "id": "246", "seqid": 83, "position": { - "x": 262.399994, - "y": -1.600000 + "x": 164.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8056,7 +8056,7 @@ "id": "247", "seqid": 82, "position": { - "x": 260.799988, + "x": 163.000000, "y": -0.000000 }, "alias": "P", @@ -8067,7 +8067,7 @@ "id": "248", "seqid": 84, "position": { - "x": 265.600006, + "x": 166.000000, "y": -0.000000 }, "alias": "R", @@ -8078,8 +8078,8 @@ "id": "249", "seqid": 84, "position": { - "x": 265.600006, - "y": -1.600000 + "x": 166.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8089,7 +8089,7 @@ "id": "250", "seqid": 83, "position": { - "x": 264.000000, + "x": 165.000000, "y": -0.000000 }, "alias": "P", @@ -8100,7 +8100,7 @@ "id": "251", "seqid": 85, "position": { - "x": 268.800018, + "x": 168.000000, "y": -0.000000 }, "alias": "R", @@ -8111,8 +8111,8 @@ "id": "252", "seqid": 85, "position": { - "x": 268.800018, - "y": -1.600000 + "x": 168.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8122,7 +8122,7 @@ "id": "253", "seqid": 84, "position": { - "x": 267.200012, + "x": 167.000000, "y": -0.000000 }, "alias": "P", @@ -8133,7 +8133,7 @@ "id": "254", "seqid": 86, "position": { - "x": 272.000000, + "x": 170.000000, "y": -0.000000 }, "alias": "R", @@ -8144,8 +8144,8 @@ "id": "255", "seqid": 86, "position": { - "x": 272.000000, - "y": -1.600000 + "x": 170.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8155,7 +8155,7 @@ "id": "256", "seqid": 85, "position": { - "x": 270.399994, + "x": 169.000000, "y": -0.000000 }, "alias": "P", @@ -8166,7 +8166,7 @@ "id": "257", "seqid": 87, "position": { - "x": 275.200012, + "x": 172.000000, "y": -0.000000 }, "alias": "R", @@ -8177,8 +8177,8 @@ "id": "258", "seqid": 87, "position": { - "x": 275.200012, - "y": -1.600000 + "x": 172.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8188,7 +8188,7 @@ "id": "259", "seqid": 86, "position": { - "x": 273.600006, + "x": 171.000000, "y": -0.000000 }, "alias": "P", @@ -8199,7 +8199,7 @@ "id": "260", "seqid": 88, "position": { - "x": 278.399994, + "x": 174.000000, "y": -0.000000 }, "alias": "R", @@ -8210,8 +8210,8 @@ "id": "261", "seqid": 88, "position": { - "x": 278.399994, - "y": -1.600000 + "x": 174.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8221,7 +8221,7 @@ "id": "262", "seqid": 87, "position": { - "x": 276.799988, + "x": 173.000000, "y": -0.000000 }, "alias": "P", @@ -8232,7 +8232,7 @@ "id": "263", "seqid": 89, "position": { - "x": 281.600006, + "x": 176.000000, "y": -0.000000 }, "alias": "R", @@ -8243,8 +8243,8 @@ "id": "264", "seqid": 89, "position": { - "x": 281.600006, - "y": -1.600000 + "x": 176.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8254,7 +8254,7 @@ "id": "265", "seqid": 88, "position": { - "x": 280.000000, + "x": 175.000000, "y": -0.000000 }, "alias": "P", @@ -8265,7 +8265,7 @@ "id": "266", "seqid": 90, "position": { - "x": 284.800018, + "x": 178.000000, "y": -0.000000 }, "alias": "R", @@ -8276,8 +8276,8 @@ "id": "267", "seqid": 90, "position": { - "x": 284.800018, - "y": -1.600000 + "x": 178.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8287,7 +8287,7 @@ "id": "268", "seqid": 89, "position": { - "x": 283.200012, + "x": 177.000000, "y": -0.000000 }, "alias": "P", @@ -8298,7 +8298,7 @@ "id": "269", "seqid": 91, "position": { - "x": 288.000000, + "x": 180.000000, "y": -0.000000 }, "alias": "R", @@ -8309,8 +8309,8 @@ "id": "270", "seqid": 91, "position": { - "x": 288.000000, - "y": -1.600000 + "x": 180.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8320,7 +8320,7 @@ "id": "271", "seqid": 90, "position": { - "x": 286.399994, + "x": 179.000000, "y": -0.000000 }, "alias": "P", @@ -8331,7 +8331,7 @@ "id": "272", "seqid": 92, "position": { - "x": 291.200012, + "x": 182.000000, "y": -0.000000 }, "alias": "R", @@ -8342,8 +8342,8 @@ "id": "273", "seqid": 92, "position": { - "x": 291.200012, - "y": -1.600000 + "x": 182.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8353,7 +8353,7 @@ "id": "274", "seqid": 91, "position": { - "x": 289.600006, + "x": 181.000000, "y": -0.000000 }, "alias": "P", @@ -8364,7 +8364,7 @@ "id": "275", "seqid": 93, "position": { - "x": 294.399994, + "x": 184.000000, "y": -0.000000 }, "alias": "R", @@ -8375,8 +8375,8 @@ "id": "276", "seqid": 93, "position": { - "x": 294.399994, - "y": -1.600000 + "x": 184.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8386,7 +8386,7 @@ "id": "277", "seqid": 92, "position": { - "x": 292.799988, + "x": 183.000000, "y": -0.000000 }, "alias": "P", @@ -8397,7 +8397,7 @@ "id": "278", "seqid": 94, "position": { - "x": 297.600006, + "x": 186.000000, "y": -0.000000 }, "alias": "R", @@ -8408,8 +8408,8 @@ "id": "279", "seqid": 94, "position": { - "x": 297.600006, - "y": -1.600000 + "x": 186.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8419,7 +8419,7 @@ "id": "280", "seqid": 93, "position": { - "x": 296.000000, + "x": 185.000000, "y": -0.000000 }, "alias": "P", @@ -8430,7 +8430,7 @@ "id": "281", "seqid": 95, "position": { - "x": 300.800018, + "x": 188.000000, "y": -0.000000 }, "alias": "R", @@ -8441,8 +8441,8 @@ "id": "282", "seqid": 95, "position": { - "x": 300.800018, - "y": -1.600000 + "x": 188.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8452,7 +8452,7 @@ "id": "283", "seqid": 94, "position": { - "x": 299.200012, + "x": 187.000000, "y": -0.000000 }, "alias": "P", @@ -8463,7 +8463,7 @@ "id": "284", "seqid": 96, "position": { - "x": 304.000000, + "x": 190.000000, "y": -0.000000 }, "alias": "R", @@ -8474,8 +8474,8 @@ "id": "285", "seqid": 96, "position": { - "x": 304.000000, - "y": -1.600000 + "x": 190.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8485,7 +8485,7 @@ "id": "286", "seqid": 95, "position": { - "x": 302.399994, + "x": 189.000000, "y": -0.000000 }, "alias": "P", @@ -8496,7 +8496,7 @@ "id": "287", "seqid": 97, "position": { - "x": 307.200012, + "x": 192.000000, "y": -0.000000 }, "alias": "R", @@ -8507,8 +8507,8 @@ "id": "288", "seqid": 97, "position": { - "x": 307.200012, - "y": -1.600000 + "x": 192.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8518,7 +8518,7 @@ "id": "289", "seqid": 96, "position": { - "x": 305.600006, + "x": 191.000000, "y": -0.000000 }, "alias": "P", @@ -8529,7 +8529,7 @@ "id": "290", "seqid": 98, "position": { - "x": 310.399994, + "x": 194.000000, "y": -0.000000 }, "alias": "R", @@ -8540,8 +8540,8 @@ "id": "291", "seqid": 98, "position": { - "x": 310.399994, - "y": -1.600000 + "x": 194.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8551,7 +8551,7 @@ "id": "292", "seqid": 97, "position": { - "x": 308.799988, + "x": 193.000000, "y": -0.000000 }, "alias": "P", @@ -8562,7 +8562,7 @@ "id": "293", "seqid": 99, "position": { - "x": 313.600006, + "x": 196.000000, "y": -0.000000 }, "alias": "R", @@ -8573,8 +8573,8 @@ "id": "294", "seqid": 99, "position": { - "x": 313.600006, - "y": -1.600000 + "x": 196.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8584,7 +8584,7 @@ "id": "295", "seqid": 98, "position": { - "x": 312.000000, + "x": 195.000000, "y": -0.000000 }, "alias": "P", @@ -8595,7 +8595,7 @@ "id": "296", "seqid": 100, "position": { - "x": 316.800018, + "x": 198.000000, "y": -0.000000 }, "alias": "R", @@ -8606,8 +8606,8 @@ "id": "297", "seqid": 100, "position": { - "x": 316.800018, - "y": -1.600000 + "x": 198.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8617,7 +8617,7 @@ "id": "298", "seqid": 99, "position": { - "x": 315.200012, + "x": 197.000000, "y": -0.000000 }, "alias": "P", @@ -8628,7 +8628,7 @@ "id": "299", "seqid": 101, "position": { - "x": 320.000000, + "x": 200.000000, "y": -0.000000 }, "alias": "R", @@ -8639,8 +8639,8 @@ "id": "300", "seqid": 101, "position": { - "x": 320.000000, - "y": -1.600000 + "x": 200.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8650,7 +8650,7 @@ "id": "301", "seqid": 100, "position": { - "x": 318.399994, + "x": 199.000000, "y": -0.000000 }, "alias": "P", @@ -8661,7 +8661,7 @@ "id": "302", "seqid": 102, "position": { - "x": 323.200012, + "x": 202.000000, "y": -0.000000 }, "alias": "R", @@ -8672,8 +8672,8 @@ "id": "303", "seqid": 102, "position": { - "x": 323.200012, - "y": -1.600000 + "x": 202.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8683,7 +8683,7 @@ "id": "304", "seqid": 101, "position": { - "x": 321.600006, + "x": 201.000000, "y": -0.000000 }, "alias": "P", @@ -8694,7 +8694,7 @@ "id": "305", "seqid": 103, "position": { - "x": 326.399994, + "x": 204.000000, "y": -0.000000 }, "alias": "R", @@ -8705,8 +8705,8 @@ "id": "306", "seqid": 103, "position": { - "x": 326.399994, - "y": -1.600000 + "x": 204.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8716,7 +8716,7 @@ "id": "307", "seqid": 102, "position": { - "x": 324.799988, + "x": 203.000000, "y": -0.000000 }, "alias": "P", @@ -8727,7 +8727,7 @@ "id": "308", "seqid": 104, "position": { - "x": 329.600006, + "x": 206.000000, "y": -0.000000 }, "alias": "R", @@ -8738,8 +8738,8 @@ "id": "309", "seqid": 104, "position": { - "x": 329.600006, - "y": -1.600000 + "x": 206.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8749,7 +8749,7 @@ "id": "310", "seqid": 103, "position": { - "x": 328.000000, + "x": 205.000000, "y": -0.000000 }, "alias": "P", @@ -8760,7 +8760,7 @@ "id": "311", "seqid": 105, "position": { - "x": 332.800018, + "x": 208.000000, "y": -0.000000 }, "alias": "R", @@ -8771,8 +8771,8 @@ "id": "312", "seqid": 105, "position": { - "x": 332.800018, - "y": -1.600000 + "x": 208.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8782,7 +8782,7 @@ "id": "313", "seqid": 104, "position": { - "x": 331.200012, + "x": 207.000000, "y": -0.000000 }, "alias": "P", @@ -8793,7 +8793,7 @@ "id": "314", "seqid": 106, "position": { - "x": 336.000000, + "x": 210.000000, "y": -0.000000 }, "alias": "R", @@ -8804,8 +8804,8 @@ "id": "315", "seqid": 106, "position": { - "x": 336.000000, - "y": -1.600000 + "x": 210.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -8815,7 +8815,7 @@ "id": "316", "seqid": 105, "position": { - "x": 334.399994, + "x": 209.000000, "y": -0.000000 }, "alias": "P", @@ -8826,7 +8826,7 @@ "id": "317", "seqid": 107, "position": { - "x": 339.200012, + "x": 212.000000, "y": -0.000000 }, "alias": "R", @@ -8837,8 +8837,8 @@ "id": "318", "seqid": 107, "position": { - "x": 339.200012, - "y": -1.600000 + "x": 212.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -8848,7 +8848,7 @@ "id": "319", "seqid": 106, "position": { - "x": 337.600006, + "x": 211.000000, "y": -0.000000 }, "alias": "P", @@ -8859,7 +8859,7 @@ "id": "320", "seqid": 108, "position": { - "x": 342.399994, + "x": 214.000000, "y": -0.000000 }, "alias": "R", @@ -8870,8 +8870,8 @@ "id": "321", "seqid": 108, "position": { - "x": 342.399994, - "y": -1.600000 + "x": 214.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8881,7 +8881,7 @@ "id": "322", "seqid": 107, "position": { - "x": 340.799988, + "x": 213.000000, "y": -0.000000 }, "alias": "P", @@ -8892,7 +8892,7 @@ "id": "323", "seqid": 109, "position": { - "x": 345.600006, + "x": 216.000000, "y": -0.000000 }, "alias": "R", @@ -8903,8 +8903,8 @@ "id": "324", "seqid": 109, "position": { - "x": 345.600006, - "y": -1.600000 + "x": 216.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8914,7 +8914,7 @@ "id": "325", "seqid": 108, "position": { - "x": 344.000000, + "x": 215.000000, "y": -0.000000 }, "alias": "P", @@ -8925,7 +8925,7 @@ "id": "326", "seqid": 110, "position": { - "x": 348.800018, + "x": 218.000000, "y": -0.000000 }, "alias": "R", @@ -8936,8 +8936,8 @@ "id": "327", "seqid": 110, "position": { - "x": 348.800018, - "y": -1.600000 + "x": 218.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -8947,7 +8947,7 @@ "id": "328", "seqid": 109, "position": { - "x": 347.200012, + "x": 217.000000, "y": -0.000000 }, "alias": "P", @@ -8958,7 +8958,7 @@ "id": "329", "seqid": 111, "position": { - "x": 352.000000, + "x": 220.000000, "y": -0.000000 }, "alias": "R", @@ -8969,8 +8969,8 @@ "id": "330", "seqid": 111, "position": { - "x": 352.000000, - "y": -1.600000 + "x": 220.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -8980,7 +8980,7 @@ "id": "331", "seqid": 110, "position": { - "x": 350.399994, + "x": 219.000000, "y": -0.000000 }, "alias": "P", @@ -8991,7 +8991,7 @@ "id": "332", "seqid": 112, "position": { - "x": 355.200012, + "x": 222.000000, "y": -0.000000 }, "alias": "R", @@ -9002,8 +9002,8 @@ "id": "333", "seqid": 112, "position": { - "x": 355.200012, - "y": -1.600000 + "x": 222.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9013,7 +9013,7 @@ "id": "334", "seqid": 111, "position": { - "x": 353.600006, + "x": 221.000000, "y": -0.000000 }, "alias": "P", @@ -9024,7 +9024,7 @@ "id": "335", "seqid": 113, "position": { - "x": 358.399994, + "x": 224.000000, "y": -0.000000 }, "alias": "R", @@ -9035,8 +9035,8 @@ "id": "336", "seqid": 113, "position": { - "x": 358.399994, - "y": -1.600000 + "x": 224.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9046,7 +9046,7 @@ "id": "337", "seqid": 112, "position": { - "x": 356.799988, + "x": 223.000000, "y": -0.000000 }, "alias": "P", @@ -9057,7 +9057,7 @@ "id": "338", "seqid": 114, "position": { - "x": 361.600006, + "x": 226.000000, "y": -0.000000 }, "alias": "R", @@ -9068,8 +9068,8 @@ "id": "339", "seqid": 114, "position": { - "x": 361.600006, - "y": -1.600000 + "x": 226.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9079,7 +9079,7 @@ "id": "340", "seqid": 113, "position": { - "x": 360.000000, + "x": 225.000000, "y": -0.000000 }, "alias": "P", @@ -9090,7 +9090,7 @@ "id": "341", "seqid": 115, "position": { - "x": 364.800018, + "x": 228.000000, "y": -0.000000 }, "alias": "R", @@ -9101,8 +9101,8 @@ "id": "342", "seqid": 115, "position": { - "x": 364.800018, - "y": -1.600000 + "x": 228.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9112,7 +9112,7 @@ "id": "343", "seqid": 114, "position": { - "x": 363.200012, + "x": 227.000000, "y": -0.000000 }, "alias": "P", @@ -9123,7 +9123,7 @@ "id": "344", "seqid": 116, "position": { - "x": 368.000000, + "x": 230.000000, "y": -0.000000 }, "alias": "R", @@ -9134,8 +9134,8 @@ "id": "345", "seqid": 116, "position": { - "x": 368.000000, - "y": -1.600000 + "x": 230.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9145,7 +9145,7 @@ "id": "346", "seqid": 115, "position": { - "x": 366.399994, + "x": 229.000000, "y": -0.000000 }, "alias": "P", @@ -9156,7 +9156,7 @@ "id": "347", "seqid": 117, "position": { - "x": 371.200012, + "x": 232.000000, "y": -0.000000 }, "alias": "R", @@ -9167,8 +9167,8 @@ "id": "348", "seqid": 117, "position": { - "x": 371.200012, - "y": -1.600000 + "x": 232.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9178,7 +9178,7 @@ "id": "349", "seqid": 116, "position": { - "x": 369.600006, + "x": 231.000000, "y": -0.000000 }, "alias": "P", @@ -9189,7 +9189,7 @@ "id": "350", "seqid": 118, "position": { - "x": 374.399994, + "x": 234.000000, "y": -0.000000 }, "alias": "R", @@ -9200,8 +9200,8 @@ "id": "351", "seqid": 118, "position": { - "x": 374.399994, - "y": -1.600000 + "x": 234.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9211,7 +9211,7 @@ "id": "352", "seqid": 117, "position": { - "x": 372.799988, + "x": 233.000000, "y": -0.000000 }, "alias": "P", @@ -9222,7 +9222,7 @@ "id": "353", "seqid": 119, "position": { - "x": 377.600006, + "x": 236.000000, "y": -0.000000 }, "alias": "R", @@ -9233,8 +9233,8 @@ "id": "354", "seqid": 119, "position": { - "x": 377.600006, - "y": -1.600000 + "x": 236.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9244,7 +9244,7 @@ "id": "355", "seqid": 118, "position": { - "x": 376.000000, + "x": 235.000000, "y": -0.000000 }, "alias": "P", @@ -9255,7 +9255,7 @@ "id": "356", "seqid": 120, "position": { - "x": 380.800018, + "x": 238.000000, "y": -0.000000 }, "alias": "R", @@ -9266,8 +9266,8 @@ "id": "357", "seqid": 120, "position": { - "x": 380.800018, - "y": -1.600000 + "x": 238.000000, + "y": -1.000000 }, "alias": "U", "templateId": "U___Uracil" @@ -9277,7 +9277,7 @@ "id": "358", "seqid": 119, "position": { - "x": 379.200012, + "x": 237.000000, "y": -0.000000 }, "alias": "P", @@ -9288,7 +9288,7 @@ "id": "359", "seqid": 121, "position": { - "x": 384.000000, + "x": 240.000000, "y": -0.000000 }, "alias": "R", @@ -9299,8 +9299,8 @@ "id": "360", "seqid": 121, "position": { - "x": 384.000000, - "y": -1.600000 + "x": 240.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9310,7 +9310,7 @@ "id": "361", "seqid": 120, "position": { - "x": 382.399994, + "x": 239.000000, "y": -0.000000 }, "alias": "P", @@ -9321,7 +9321,7 @@ "id": "362", "seqid": 122, "position": { - "x": 387.200012, + "x": 242.000000, "y": -0.000000 }, "alias": "R", @@ -9332,8 +9332,8 @@ "id": "363", "seqid": 122, "position": { - "x": 387.200012, - "y": -1.600000 + "x": 242.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9343,7 +9343,7 @@ "id": "364", "seqid": 121, "position": { - "x": 385.600006, + "x": 241.000000, "y": -0.000000 }, "alias": "P", @@ -9354,7 +9354,7 @@ "id": "365", "seqid": 123, "position": { - "x": 390.399994, + "x": 244.000000, "y": -0.000000 }, "alias": "R", @@ -9365,8 +9365,8 @@ "id": "366", "seqid": 123, "position": { - "x": 390.399994, - "y": -1.600000 + "x": 244.000000, + "y": -1.000000 }, "alias": "C", "templateId": "C___Cytosine" @@ -9376,7 +9376,7 @@ "id": "367", "seqid": 122, "position": { - "x": 388.799988, + "x": 243.000000, "y": -0.000000 }, "alias": "P", @@ -9387,7 +9387,7 @@ "id": "368", "seqid": 124, "position": { - "x": 393.600006, + "x": 246.000000, "y": -0.000000 }, "alias": "R", @@ -9398,8 +9398,8 @@ "id": "369", "seqid": 124, "position": { - "x": 393.600006, - "y": -1.600000 + "x": 246.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9409,7 +9409,7 @@ "id": "370", "seqid": 123, "position": { - "x": 392.000000, + "x": 245.000000, "y": -0.000000 }, "alias": "P", @@ -9420,7 +9420,7 @@ "id": "371", "seqid": 125, "position": { - "x": 396.800018, + "x": 248.000000, "y": -0.000000 }, "alias": "R", @@ -9431,8 +9431,8 @@ "id": "372", "seqid": 125, "position": { - "x": 396.800018, - "y": -1.600000 + "x": 248.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9442,7 +9442,7 @@ "id": "373", "seqid": 124, "position": { - "x": 395.200012, + "x": 247.000000, "y": -0.000000 }, "alias": "P", @@ -9453,7 +9453,7 @@ "id": "374", "seqid": 126, "position": { - "x": 400.000000, + "x": 250.000000, "y": -0.000000 }, "alias": "R", @@ -9464,8 +9464,8 @@ "id": "375", "seqid": 126, "position": { - "x": 400.000000, - "y": -1.600000 + "x": 250.000000, + "y": -1.000000 }, "alias": "G", "templateId": "G___Guanine" @@ -9475,7 +9475,7 @@ "id": "376", "seqid": 125, "position": { - "x": 398.399994, + "x": 249.000000, "y": -0.000000 }, "alias": "P", @@ -9486,7 +9486,7 @@ "id": "377", "seqid": 127, "position": { - "x": 403.200012, + "x": 252.000000, "y": -0.000000 }, "alias": "R", @@ -9497,8 +9497,8 @@ "id": "378", "seqid": 127, "position": { - "x": 403.200012, - "y": -1.600000 + "x": 252.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -9508,7 +9508,7 @@ "id": "379", "seqid": 126, "position": { - "x": 401.600006, + "x": 251.000000, "y": -0.000000 }, "alias": "P", diff --git a/api/tests/integration/tests/layout/ref/932-agents.ket b/api/tests/integration/tests/layout/ref/932-agents.ket index 48ddc90a81..55baae1053 100644 --- a/api/tests/integration/tests/layout/ref/932-agents.ket +++ b/api/tests/integration/tests/layout/ref/932-agents.ket @@ -43,7 +43,7 @@ { "type": "plus", "location": [ - 4.699999809265137, + 1.75, 0.0, 0.0 ] @@ -51,7 +51,7 @@ { "type": "plus", "location": [ - 8.300000190734864, + 3.25, 0.0, 0.0 ] @@ -59,7 +59,7 @@ { "type": "plus", "location": [ - 55.84254455566406, + 14.464101791381836, 0.0, 0.0 ] @@ -67,7 +67,7 @@ { "type": "plus", "location": [ - 63.3052864074707, + 17.878314971923829, 0.0, 0.0 ] @@ -78,12 +78,12 @@ "mode": "open-angle", "pos": [ { - "x": 12.699999809265137, + "x": 5.25, "y": 0.0, "z": 0.0 }, { - "x": 52.04254531860352, + "x": 13.464101791381836, "y": 0.0, "z": 0.0 } @@ -98,24 +98,24 @@ { "label": "C", "location": [ - 1.2999999523162842, - 0.6928203105926514, + 0.0, + 0.4330127239227295, 0.0 ] }, { "label": "C", "location": [ - 2.8999996185302736, - 0.6928203105926514, + 1.0, + 0.4330127239227295, 0.0 ] }, { "label": "C", "location": [ - 2.0999999046325685, - -0.6928203105926514, + 0.5, + -0.4330127239227295, 0.0 ] } @@ -150,7 +150,7 @@ { "label": "S", "location": [ - 6.5, + 2.5, 0.0, 0.0 ] @@ -164,32 +164,32 @@ { "label": "C", "location": [ - 10.100000381469729, - 0.7999998927116394, + 4.0, + 0.5, 0.0 ] }, { "label": "C", "location": [ - 11.699999809265137, - 0.7999998927116394, + 5.0, + 0.5, 0.0 ] }, { "label": "C", "location": [ - 11.699999809265137, - -0.7999998927116394, + 5.0, + -0.5, 0.0 ] }, { "label": "C", "location": [ - 10.100000381469729, - -0.7999998927116394, + 4.0, + -0.5, 0.0 ] } @@ -231,24 +231,24 @@ { "label": "C", "location": [ - 15.90000057220459, - 1.892820119857788, + 5.75, + 1.1830127239227296, 0.0 ] }, { "label": "C", "location": [ - 17.285640716552736, - 1.0928202867507937, + 6.616025447845459, + 0.6830127239227295, 0.0 ] }, { "label": "C", "location": [ - 18.671281814575197, - 1.892820119857788, + 7.482050895690918, + 1.1830127239227296, 0.0 ] } @@ -276,8 +276,8 @@ { "label": "C", "location": [ - 22.871280670166017, - 1.4928202629089356, + 7.982050895690918, + 0.9330127239227296, 0.0 ] } @@ -290,8 +290,8 @@ { "label": "P", "location": [ - 27.071279525756837, - 1.4928202629089356, + 8.482050895690918, + 0.9330127239227296, 0.0 ] } @@ -304,24 +304,24 @@ { "label": "C", "location": [ - 31.271278381347658, - 1.892820119857788, + 8.982050895690918, + 1.1830127239227296, 0.0 ] }, { "label": "C", "location": [ - 32.65691757202149, - 1.0928202867507937, + 9.84807586669922, + 0.6830127239227295, 0.0 ] }, { "label": "C", "location": [ - 34.04256057739258, - 1.892820119857788, + 10.714101791381836, + 1.1830127239227296, 0.0 ] } @@ -349,24 +349,24 @@ { "label": "C", "location": [ - 38.242557525634769, - 2.185640573501587, + 11.214101791381836, + 1.366025447845459, 0.0 ] }, { "label": "C", "location": [ - 39.84255599975586, - 2.185640573501587, + 12.214101791381836, + 1.366025447845459, 0.0 ] }, { "label": "C", "location": [ - 39.04255676269531, - 0.7999999523162842, + 11.714101791381836, + 0.5, 0.0 ] } @@ -401,8 +401,8 @@ { "label": "F", "location": [ - 44.04255294799805, - 1.4928202629089356, + 12.714101791381836, + 0.9330127239227296, 0.0 ] } @@ -415,8 +415,8 @@ { "label": "I", "location": [ - 48.24254989624024, - 1.4928202629089356, + 13.214101791381836, + 0.9330127239227296, 0.0 ] } @@ -429,7 +429,7 @@ { "label": "S", "location": [ - 54.04254531860352, + 13.964101791381836, 0.0, 0.0 ] @@ -443,64 +443,64 @@ { "label": "C", "location": [ - 60.3739128112793, - 1.931370735168457, + 16.67120933532715, + 1.2071068286895753, 0.0 ] }, { "label": "C", "location": [ - 58.7739143371582, - 1.931370735168457, + 15.671208381652832, + 1.2071068286895753, 0.0 ] }, { "label": "C", "location": [ - 57.64254379272461, - 0.7999999523162842, + 14.964101791381836, + 0.5, 0.0 ] }, { "label": "C", "location": [ - 57.64254379272461, - -0.7999998331069946, + 14.964101791381836, + -0.5, 0.0 ] }, { "label": "C", "location": [ - 58.7739143371582, - -1.931370735168457, + 15.671208381652832, + -1.2071068286895753, 0.0 ] }, { "label": "C", "location": [ - 60.3739128112793, - -1.931370735168457, + 16.67120933532715, + -1.2071068286895753, 0.0 ] }, { "label": "C", "location": [ - 61.50528717041016, - -0.7999998331069946, + 17.378314971923829, + -0.5, 0.0 ] }, { "label": "C", "location": [ - 61.50528335571289, - 0.7999999523162842, + 17.378314971923829, + 0.5, 0.0 ] } @@ -570,7 +570,7 @@ { "label": "O", "location": [ - 65.10528564453125, + 18.378314971923829, 0.0, 0.0 ] diff --git a/core/indigo-core/common/math/algebra.h b/core/indigo-core/common/math/algebra.h index eb04ff16e5..df7d1a198c 100644 --- a/core/indigo-core/common/math/algebra.h +++ b/core/indigo-core/common/math/algebra.h @@ -218,7 +218,7 @@ namespace indigo DLLEXPORT float calc_angle_pos(Vec2f a, Vec2f b); - inline void scale(float s) + inline void scale(const float s) { x *= s; y *= s; diff --git a/core/indigo-core/layout/metalayout.h b/core/indigo-core/layout/metalayout.h index 08ab53a2de..1b044c7a8b 100644 --- a/core/indigo-core/layout/metalayout.h +++ b/core/indigo-core/layout/metalayout.h @@ -44,6 +44,11 @@ namespace indigo ETop, EBottom }; + enum class Type + { + EMolecule = 0, + ESpace = 1 + }; LayoutItem() { @@ -53,9 +58,9 @@ namespace indigo void clear() { verticalAlign = ItemVerticalAlign::ECenter; - type = 0; + type = Type::EMolecule; id = 0; - fragment = false; + isMoleculeFragment = false; min.zero(); max.zero(); scaledSize.zero(); @@ -63,9 +68,9 @@ namespace indigo scaleFactor.zero(); minScaledSize.zero(); } - int type; + Type type; int id; - bool fragment; + bool isMoleculeFragment; ItemVerticalAlign verticalAlign; Vec2f min, max; @@ -93,16 +98,15 @@ namespace indigo Metalayout(); void clear(); bool isEmpty() const; - void prepare(); + void prepare(); // calculates averageBondLength and scaleFactor float getAverageBondLength() const; float getScaleFactor() const; const Vec2f& getContentSize() const; - void setScaleFactor(); void process(); LayoutLine& newLine(); static void getBoundRect(Vec2f& min, Vec2f& max, BaseMolecule& mol); void calcContentSize(); - void scaleSz(); + void scaleMoleculesSize(); void* context; void (*cb_process)(LayoutItem& item, const Vec2f& pos, void* context); @@ -112,7 +116,7 @@ namespace indigo static float getTotalMoleculeClosestDist(BaseMolecule& mol); // utility function to use in MoleculeLayout & ReactionLayout - void adjustMol(BaseMolecule& mol, const Vec2f& min, const Vec2f& pos); + void adjustMol(BaseMolecule& mol, const Vec2f& min, const Vec2f& pos) const; float horizontalIntervalFactor; float verticalIntervalFactor; @@ -129,6 +133,110 @@ namespace indigo ReusableObjArray _layout; }; + struct UnitsOfMeasure + { + enum TYPE + { + PT, + PX, + INCHES, + CM + }; + + static constexpr float INCH_TO_CM = 2.54f; + static constexpr float PT_TO_PX = 1.333334f; + + static float convertToPx(const float input, const TYPE units, const float ppi) + { + switch (units) + { + case (PT): + return input * PT_TO_PX; + break; + case (INCHES): + return ppi * input; + break; + case (CM): + return ppi * INCH_TO_CM * input; + break; + default: + return input; + } + } + + static float convertToPt(const float input, const TYPE units, const float ppi) + { + + switch (units) + { + case (PT): + return input / PT_TO_PX; + break; + case (INCHES): + return (input * ppi) / PT_TO_PX; + break; + case (CM): + return (input * ppi * INCH_TO_CM) / PT_TO_PX; + break; + default: + return input; + } + } + + static float convertToInches(const float input, const TYPE units, const float ppi) + { + switch (units) + { + case (PT): + return (input * PT_TO_PX) / ppi; + break; + case (PX): + return input / ppi; + break; + case (CM): + return input * INCH_TO_CM; + break; + default: + return input; + } + } + + static float convertToCm(const float input, const TYPE units, const float ppi) + { + switch (units) + { + case (PT): + return (input * PT_TO_PX) / (ppi * INCH_TO_CM); + break; + case (INCHES): + return input / INCH_TO_CM; + break; + case (PX): + return input / (ppi * INCH_TO_CM); + break; + default: + return input; + } + } + }; + + struct LayoutOptions + { + static constexpr float DEFAULT_BOND_LENGTH = 1.6f; + float bondLength{DEFAULT_BOND_LENGTH}; + UnitsOfMeasure::TYPE bondLengthUnit{UnitsOfMeasure::TYPE::PX}; + float reactionComponentMarginSize{DEFAULT_BOND_LENGTH / 2}; + UnitsOfMeasure::TYPE reactionComponentMarginSizeUnit{UnitsOfMeasure::TYPE::PX}; + float ppi{72.0f}; + float getMarginSizeInAngstroms() const + { + auto marginSizePt = UnitsOfMeasure::convertToPt(reactionComponentMarginSize, reactionComponentMarginSizeUnit, ppi); + auto bondLengthPt = UnitsOfMeasure::convertToPt(bondLength, bondLengthUnit, ppi); + + return marginSizePt / bondLengthPt; + } + }; + } // namespace indigo #ifdef _WIN32 diff --git a/core/indigo-core/layout/molecule_layout.h b/core/indigo-core/layout/molecule_layout.h index d52920acce..ce1f71ecf1 100644 --- a/core/indigo-core/layout/molecule_layout.h +++ b/core/indigo-core/layout/molecule_layout.h @@ -40,7 +40,6 @@ namespace indigo { LAYOUT_MAX_ITERATION = 20 }; - static constexpr float DEFAULT_BOND_LENGTH = 1.6f; explicit MoleculeLayout(BaseMolecule& molecule, bool smart_layout = false); diff --git a/core/indigo-core/layout/reaction_layout.h b/core/indigo-core/layout/reaction_layout.h index 223e319693..3bf24515c3 100644 --- a/core/indigo-core/layout/reaction_layout.h +++ b/core/indigo-core/layout/reaction_layout.h @@ -33,6 +33,7 @@ namespace indigo { public: explicit ReactionLayout(BaseReaction& r, bool smart_layout = false); + explicit ReactionLayout(BaseReaction& r, bool smart_layout, const LayoutOptions& options); static constexpr float DEFAULT_HOR_INTERVAL_FACTOR = 1.4f; @@ -42,23 +43,21 @@ namespace indigo void fixLayout(); void processSideBoxes(std::vector& pluses, Rect2f& type_box, int side); - float bond_length; - float atom_label_width; - float plus_interval_factor; - float arrow_interval_factor; - float horizontal_interval_factor; - bool preserve_molecule_layout; - int max_iterations; - bool _smart_layout; - layout_orientation_value layout_orientation; + const float bond_length; + const float atom_label_width; + const float default_plus_size; + const float default_arrow_size; + const float reaction_margin_size; + bool preserve_molecule_layout = false; + int max_iterations = 0; + bool _smart_layout = false; + layout_orientation_value layout_orientation = UNCPECIFIED; private: void _updateMetadata(); void _pushMol(Metalayout::LayoutLine& line, int id, bool is_agent = false); void _pushSpace(Metalayout::LayoutLine& line, float size); BaseMolecule& _getMol(int id); - void _shiftMol(const Metalayout::LayoutItem& item, const Vec2f& pos); - void _make(); static BaseMolecule& cb_getMol(int id, void* context); static void cb_process(Metalayout::LayoutItem& item, const Vec2f& pos, void* context); diff --git a/core/indigo-core/layout/src/metalayout.cpp b/core/indigo-core/layout/src/metalayout.cpp index 743b2b9808..a33833ee98 100644 --- a/core/indigo-core/layout/src/metalayout.cpp +++ b/core/indigo-core/layout/src/metalayout.cpp @@ -147,19 +147,21 @@ void Metalayout::calcContentSize() _contentSize.y += verticalIntervalFactor * bondLength * (_layout.size() - 1); } -void Metalayout::scaleSz() +void Metalayout::scaleMoleculesSize() { for (int i = 0; i < _layout.size(); ++i) + { for (int j = 0; j < _layout[i].items.size(); ++j) { LayoutItem& item = _layout[i].items[j]; - if (item.fragment) + if (item.isMoleculeFragment) { item.scaledSize.diff(item.max, item.min); item.scaledSize.scale(_scaleFactor); item.scaledSize.max(item.minScaledSize); } } + } } float Metalayout::_getAverageBondLength() @@ -173,7 +175,7 @@ float Metalayout::_getAverageBondLength() for (int j = 0; j < line.items.size(); ++j) { LayoutItem& item = line.items[j]; - if (item.fragment) + if (item.isMoleculeFragment) { BaseMolecule& mol = cb_getMol(item.id, context); totalBondCount += mol.edgeCount(); @@ -195,7 +197,7 @@ float Metalayout::_getAverageBondLength() for (int j = 0; j < line.items.size(); ++j) { LayoutItem& item = line.items[j]; - if (item.fragment) + if (item.isMoleculeFragment) { BaseMolecule& mol = cb_getMol(item.id, context); int atomCnt = mol.vertexCount(); @@ -280,10 +282,8 @@ float Metalayout::getTotalMoleculeClosestDist(BaseMolecule& mol) return sum; } -void Metalayout::adjustMol(BaseMolecule& mol, const Vec2f& min, const Vec2f& pos) +void Metalayout::adjustMol(BaseMolecule& mol, const Vec2f& min, const Vec2f& pos) const { - float scaleFactor = getScaleFactor(); - // Compute center points for the data sgroups QS_DEF(Array, data_centers); data_centers.resize(mol.sgroups.getSGroupCount()); @@ -303,7 +303,7 @@ void Metalayout::adjustMol(BaseMolecule& mol, const Vec2f& min, const Vec2f& pos Vec2f v; Vec2f::projectZ(v, mol.getAtomXyz(i)); v.sub(min); - v.scale(scaleFactor); + v.scale(_scaleFactor); v.add(pos); mol.setAtomXyz(i, v.x, v.y, 0); } diff --git a/core/indigo-core/layout/src/molecule_layout.cpp b/core/indigo-core/layout/src/molecule_layout.cpp index 1dc96c6b6e..9daf2002aa 100644 --- a/core/indigo-core/layout/src/molecule_layout.cpp +++ b/core/indigo-core/layout/src/molecule_layout.cpp @@ -398,8 +398,8 @@ void MoleculeLayout::_make() Metalayout::LayoutItem& MoleculeLayout::_pushMol(Metalayout::LayoutLine& line, BaseMolecule& mol) { Metalayout::LayoutItem& item = line.items.push(); - item.type = 0; - item.fragment = true; + item.type = Metalayout::LayoutItem::Type::EMolecule; + item.isMoleculeFragment = true; item.id = _map.size(); _map.push(&mol); Metalayout::getBoundRect(item.min, item.max, mol); @@ -452,7 +452,7 @@ void MoleculeLayout::make() _ml.cb_getMol = cb_getMol; _ml.cb_process = cb_process; _ml.prepare(); - _ml.scaleSz(); + _ml.scaleMoleculesSize(); _ml.calcContentSize(); _ml.process(); } diff --git a/core/indigo-core/layout/src/reaction_layout.cpp b/core/indigo-core/layout/src/reaction_layout.cpp index f365fdefd4..19fab006a4 100644 --- a/core/indigo-core/layout/src/reaction_layout.cpp +++ b/core/indigo-core/layout/src/reaction_layout.cpp @@ -27,9 +27,15 @@ using namespace indigo; ReactionLayout::ReactionLayout(BaseReaction& r, bool smart_layout) - : bond_length(MoleculeLayout::DEFAULT_BOND_LENGTH), plus_interval_factor(1), arrow_interval_factor(2), preserve_molecule_layout(false), _r(r), - _smart_layout(smart_layout), horizontal_interval_factor(DEFAULT_HOR_INTERVAL_FACTOR), atom_label_width(1.3f), layout_orientation(UNCPECIFIED), - max_iterations(0) + : bond_length(LayoutOptions::DEFAULT_BOND_LENGTH), default_plus_size(1), default_arrow_size(2), preserve_molecule_layout(false), _r(r), + _smart_layout(smart_layout), reaction_margin_size(DEFAULT_HOR_INTERVAL_FACTOR), atom_label_width(1.3f), layout_orientation(UNCPECIFIED), max_iterations(0) +{ +} + +ReactionLayout::ReactionLayout(BaseReaction& r, bool smart_layout, const LayoutOptions& options) + : bond_length(LayoutOptions::DEFAULT_BOND_LENGTH), default_plus_size(options.getMarginSizeInAngstroms()), + default_arrow_size(LayoutOptions::DEFAULT_BOND_LENGTH * 2), preserve_molecule_layout(false), _r(r), _smart_layout(smart_layout), + reaction_margin_size(options.getMarginSizeInAngstroms()), atom_label_width(0.0f), layout_orientation(UNCPECIFIED), max_iterations(0) { } @@ -107,7 +113,7 @@ void ReactionLayout::_updateMetadata() Vec2f arrow_head(0, 0); Vec2f arrow_tail(0, 0); - constexpr float shift = 1.0f; + constexpr float shift = 0.0f; if (_r.productsCount() == 0) { arrow_tail.x = react_box.right() + shift; @@ -124,8 +130,8 @@ void ReactionLayout::_updateMetadata() } else { - const float ptab = first_single_product ? 2.0f : 1.0f; - const float rtab = last_single_reactant ? 2.0f : 1.0f; + const float ptab = first_single_product ? 2 * reaction_margin_size : reaction_margin_size; + const float rtab = last_single_reactant ? 2 * reaction_margin_size : reaction_margin_size; arrow_head.y = product_box.middleY(); arrow_tail.y = react_box.middleY(); @@ -181,9 +187,7 @@ void ReactionLayout::make() if (arrows_count > 1 || simple_count) return; // not implemented yet - const auto kHalfBondLength = bond_length / 2; - const auto kDoubleBondLength = bond_length * 2; - // update layout of molecules, if needed + // update layout of molecules, if needed if (!preserve_molecule_layout) { for (int i = _r.begin(); i < _r.end(); i = _r.next(i)) @@ -202,42 +206,44 @@ void ReactionLayout::make() { bool single_atom = _getMol(i).vertexCount() == 1; if (i != _r.reactantBegin()) - _pushSpace(line, plus_interval_factor); + _pushSpace(line, default_plus_size + reaction_margin_size * 2); _pushMol(line, i); } if (_r.catalystCount()) { + _pushSpace(line, reaction_margin_size); for (int i = _r.catalystBegin(); i < _r.catalystEnd(); i = _r.catalystNext(i)) { auto& mol = _getMol(i); Rect2f bbox; - mol.getBoundingBox(bbox, Vec2f(kDoubleBondLength, kDoubleBondLength)); - _pushSpace(line, bbox.width() / 2); + mol.getBoundingBox(bbox, Vec2f(bond_length, bond_length)); + //_pushSpace(line, reaction_margin_size / 2); + _pushSpace(line, reaction_margin_size); _pushMol(line, i, true); + _pushSpace(line, reaction_margin_size); + //_pushSpace(line, reaction_margin_size / 2); } - _pushSpace(line, bond_length); + _pushSpace(line, reaction_margin_size); } else - _pushSpace(line, arrow_interval_factor); - - _pushSpace(line, bond_length); + _pushSpace(line, default_arrow_size + reaction_margin_size * 2); for (int i = _r.productBegin(); i < _r.productEnd(); i = _r.productNext(i)) { bool single_atom = _getMol(i).vertexCount() == 1; if (i != _r.productBegin()) - _pushSpace(line, plus_interval_factor); + _pushSpace(line, default_plus_size + reaction_margin_size); _pushMol(line, i); } _ml.bondLength = bond_length; - _ml.horizontalIntervalFactor = horizontal_interval_factor; + _ml.horizontalIntervalFactor = reaction_margin_size; _ml.cb_getMol = cb_getMol; _ml.cb_process = cb_process; _ml.context = this; _ml.prepare(); - _ml.scaleSz(); + _ml.scaleMoleculesSize(); _ml.calcContentSize(); _ml.process(); _updateMetadata(); @@ -247,10 +253,10 @@ void ReactionLayout::_pushMol(Metalayout::LayoutLine& line, int id, bool is_agen { // Molecule label alligned to atom center by non-hydrogen // Hydrogen may be at left or at right H2O, PH3 - so add space before and after molecule - _pushSpace(line, atom_label_width); + //_pushSpace(line, atom_label_width); Metalayout::LayoutItem& item = line.items.push(); - item.type = 0; - item.fragment = true; + item.type = Metalayout::LayoutItem::Type::EMolecule; + item.isMoleculeFragment = true; item.id = id; auto& mol = _getMol(id); if (is_agent) @@ -262,14 +268,14 @@ void ReactionLayout::_pushMol(Metalayout::LayoutLine& line, int id, bool is_agen mol.getBoundingBox(bbox); item.min.copy(bbox.leftBottom()); item.max.copy(bbox.rightTop()); - _pushSpace(line, atom_label_width); + //_pushSpace(line, atom_label_width); } void ReactionLayout::_pushSpace(Metalayout::LayoutLine& line, float size) { Metalayout::LayoutItem& item = line.items.push(); - item.type = 1; - item.fragment = false; + item.type = Metalayout::LayoutItem::Type::ESpace; + item.isMoleculeFragment = false; item.scaledSize.set(size, 0); } @@ -285,12 +291,12 @@ BaseMolecule& ReactionLayout::cb_getMol(int id, void* context) void ReactionLayout::cb_process(Metalayout::LayoutItem& item, const Vec2f& pos, void* context) { - Vec2f pos2; - pos2.copy(pos); - pos2.y -= item.scaledSize.y / 2; - if (item.fragment) + if (item.isMoleculeFragment) { - ReactionLayout* layout = (ReactionLayout*)context; + Vec2f pos2; + pos2.copy(pos); + pos2.y -= item.scaledSize.y / 2; + auto layout = (ReactionLayout*)context; layout->_ml.adjustMol(layout->_getMol(item.id), item.min, pos2); } } diff --git a/core/indigo-core/layout/src/sequence_layout.cpp b/core/indigo-core/layout/src/sequence_layout.cpp index 3975daa12f..4a244ffc4f 100644 --- a/core/indigo-core/layout/src/sequence_layout.cpp +++ b/core/indigo-core/layout/src/sequence_layout.cpp @@ -178,7 +178,7 @@ void SequenceLayout::calculateCoordinates(SequenceLayoutMap& layout_sequence) for (auto& col : row.second) { int x_int = col.first - base_col; - Vec3f v(MoleculeLayout::DEFAULT_BOND_LENGTH * x_int, -MoleculeLayout::DEFAULT_BOND_LENGTH * y_int, 0); + Vec3f v(LayoutOptions::DEFAULT_BOND_LENGTH * x_int, -LayoutOptions::DEFAULT_BOND_LENGTH * y_int, 0); _molecule.setAtomXyz(col.second, v); } } diff --git a/core/indigo-core/molecule/src/molfile_loader.cpp b/core/indigo-core/molecule/src/molfile_loader.cpp index 9206660d5a..424b582672 100644 --- a/core/indigo-core/molecule/src/molfile_loader.cpp +++ b/core/indigo-core/molecule/src/molfile_loader.cpp @@ -2244,10 +2244,10 @@ bool MolfileLoader::_expandNucleotide(int nuc_atom_idx, int tg_idx, std::unorder if (!_bmol->getMiddlePoint(nuc_atom_idx, right_idx, sugar_pos)) { sugar_pos.copy(_bmol->getAtomXyz(nuc_atom_idx)); - sugar_pos.x += MoleculeLayout::DEFAULT_BOND_LENGTH; + sugar_pos.x += LayoutOptions::DEFAULT_BOND_LENGTH; } base_pos.copy(sugar_pos); - base_pos.y -= MoleculeLayout::DEFAULT_BOND_LENGTH; + base_pos.y -= LayoutOptions::DEFAULT_BOND_LENGTH; _bmol->setAtomXyz(sugar_idx, sugar_pos); _bmol->setAtomXyz(base_idx, base_pos); // set seqid diff --git a/core/indigo-core/molecule/src/sequence_loader.cpp b/core/indigo-core/molecule/src/sequence_loader.cpp index db173db302..23d605a59f 100644 --- a/core/indigo-core/molecule/src/sequence_loader.cpp +++ b/core/indigo-core/molecule/src/sequence_loader.cpp @@ -257,7 +257,7 @@ bool SequenceLoader::addMonomer(BaseMolecule& mol, char ch, SeqType seq_type) void SequenceLoader::addAminoAcid(BaseMolecule& mol, char ch) { - Vec3f pos(_col * MoleculeLayout::DEFAULT_BOND_LENGTH, -MoleculeLayout::DEFAULT_BOND_LENGTH * _row, 0); + Vec3f pos(_col * LayoutOptions::DEFAULT_BOND_LENGTH, -LayoutOptions::DEFAULT_BOND_LENGTH * _row, 0); std::string aa(1, ch); int amino_idx = mol.asMolecule().addAtom(-1); mol.asMolecule().setTemplateAtom(amino_idx, monomerNameByAlias(kMonomerClassAA, aa).c_str()); @@ -297,7 +297,7 @@ void SequenceLoader::addMonomerConnection(KetDocument& document, std::size_t lef Vec3f SequenceLoader::getBackboneMonomerPosition() { - return Vec3f(_col * MoleculeLayout::DEFAULT_BOND_LENGTH, -MoleculeLayout::DEFAULT_BOND_LENGTH * _row, 0); + return Vec3f(_col * LayoutOptions::DEFAULT_BOND_LENGTH, -LayoutOptions::DEFAULT_BOND_LENGTH * _row, 0); } void SequenceLoader::addNucleotide(BaseMolecule& mol, std::string base, const std::string& sugar_alias, const std::string& phosphate_alias, @@ -314,7 +314,7 @@ void SequenceLoader::addNucleotide(BaseMolecule& mol, std::string base, const st if (base.size() > 0) { int nuc_base_idx = addTemplateAtom(mol, base.c_str(), kMonomerClassBASE, _seq_id); - Vec3f base_coord(pos.x, pos.y - MoleculeLayout::DEFAULT_BOND_LENGTH, 0); + Vec3f base_coord(pos.x, pos.y - LayoutOptions::DEFAULT_BOND_LENGTH, 0); mol.asMolecule().setAtomXyz(nuc_base_idx, base_coord); // connect nucleobase to the sugar @@ -330,7 +330,7 @@ void SequenceLoader::addNucleotide(BaseMolecule& mol, std::string base, const st // add phosphate int phosphate_idx = addTemplateAtom(mol, phosphate_alias.c_str(), kMonomerClassPHOSPHATE, _seq_id - 1); - Vec3f phosphate_coord(pos.x - MoleculeLayout::DEFAULT_BOND_LENGTH, pos.y, 0); + Vec3f phosphate_coord(pos.x - LayoutOptions::DEFAULT_BOND_LENGTH, pos.y, 0); mol.asMolecule().setAtomXyz(phosphate_idx, phosphate_coord); addTemplateBond(mol, _last_monomer_idx, phosphate_idx); // connect phosphate to the previous monomer @@ -342,7 +342,7 @@ void SequenceLoader::addNucleotide(BaseMolecule& mol, std::string base, const st // add phosphate int phosphate_idx = addTemplateAtom(mol, phosphate_alias.c_str(), kMonomerClassPHOSPHATE, _seq_id); - Vec3f phosphate_coord(pos.x + MoleculeLayout::DEFAULT_BOND_LENGTH, pos.y, 0); + Vec3f phosphate_coord(pos.x + LayoutOptions::DEFAULT_BOND_LENGTH, pos.y, 0); mol.asMolecule().setAtomXyz(phosphate_idx, phosphate_coord); if (_last_monomer_idx >= 0) @@ -437,7 +437,7 @@ void SequenceLoader::addMonomer(KetDocument& document, const std::string& monome void SequenceLoader::addAminoAcid(KetDocument& document, const std::string& monomer, bool variant) { - Vec3f pos(_col * MoleculeLayout::DEFAULT_BOND_LENGTH, -MoleculeLayout::DEFAULT_BOND_LENGTH * _row, 0); + Vec3f pos(_col * LayoutOptions::DEFAULT_BOND_LENGTH, -LayoutOptions::DEFAULT_BOND_LENGTH * _row, 0); auto amino_idx = document.monomers().size(); auto& amino_acid = variant ? document.addVariantMonomer(monomer, _alias_to_id.at(monomer)) : document.addMonomer(monomer, _alias_to_id.at(monomer)); if (variant) @@ -474,7 +474,7 @@ void SequenceLoader::addNucleotide(KetDocument& document, const std::string& bas else base->setAttachmentPoints(document.templates().at(_alias_to_id.at(base_alias)).attachmentPoints()); base->setIntProp("seqid", _seq_id); - Vec3f base_coord(pos.x, pos.y - MoleculeLayout::DEFAULT_BOND_LENGTH, 0); + Vec3f base_coord(pos.x, pos.y - LayoutOptions::DEFAULT_BOND_LENGTH, 0); base->setPosition(base_coord); // connect nucleobase to the sugar @@ -492,7 +492,7 @@ void SequenceLoader::addNucleotide(KetDocument& document, const std::string& bas auto& phosphate = document.addMonomer(phosphate_alias, _alias_to_id.at(phosphate_alias)); phosphate->setAttachmentPoints(document.templates().at(_alias_to_id.at(phosphate_alias)).attachmentPoints()); phosphate->setIntProp("seqid", _seq_id - 1); - Vec3f phosphate_coord(pos.x - MoleculeLayout::DEFAULT_BOND_LENGTH, pos.y, 0); + Vec3f phosphate_coord(pos.x - LayoutOptions::DEFAULT_BOND_LENGTH, pos.y, 0); phosphate->setPosition(phosphate_coord); addMonomerConnection(document, _last_monomer_idx, phosphate_idx); // connect phosphate to the previous monomer @@ -506,7 +506,7 @@ void SequenceLoader::addNucleotide(KetDocument& document, const std::string& bas auto& phosphate = document.addMonomer(phosphate_alias, _alias_to_id.at(phosphate_alias)); phosphate->setAttachmentPoints(document.templates().at(_alias_to_id.at(phosphate_alias)).attachmentPoints()); phosphate->setIntProp("seqid", _seq_id); - Vec3f phosphate_coord(pos.x + MoleculeLayout::DEFAULT_BOND_LENGTH, pos.y, 0); + Vec3f phosphate_coord(pos.x + LayoutOptions::DEFAULT_BOND_LENGTH, pos.y, 0); phosphate->setPosition(phosphate_coord); if (_last_monomer_idx >= 0) @@ -1675,7 +1675,7 @@ void SequenceLoader::loadHELM(KetDocument& document) else if (ch != '}') { monomer_idx++; - Vec3f pos(_col * MoleculeLayout::DEFAULT_BOND_LENGTH, -MoleculeLayout::DEFAULT_BOND_LENGTH * _row, 0); + Vec3f pos(_col * LayoutOptions::DEFAULT_BOND_LENGTH, -LayoutOptions::DEFAULT_BOND_LENGTH * _row, 0); _col++; if (simple_polymer_type == kHELMPolymerTypeUnknown) { @@ -1735,7 +1735,7 @@ void SequenceLoader::loadHELM(KetDocument& document) monomer_idx++; auto base_info = readHelmMonomer(document, MonomerClass::Base); ch = _scanner.lookNext(); - Vec3f base_pos(pos.x, pos.y - MoleculeLayout::DEFAULT_BOND_LENGTH, 0); + Vec3f base_pos(pos.x, pos.y - LayoutOptions::DEFAULT_BOND_LENGTH, 0); auto base_idx = addKetMonomer(document, base_info, MonomerClass::Base, base_pos); cur_polymer_map->second[monomer_idx] = base_idx; if (monomer_idx > 1) @@ -1750,7 +1750,7 @@ void SequenceLoader::loadHELM(KetDocument& document) continue; auto phosphate_info = readHelmMonomer(document, MonomerClass::Phosphate); monomer_idx++; - Vec3f phosphate_pos(_col * MoleculeLayout::DEFAULT_BOND_LENGTH, -MoleculeLayout::DEFAULT_BOND_LENGTH * _row, 0); + Vec3f phosphate_pos(_col * LayoutOptions::DEFAULT_BOND_LENGTH, -LayoutOptions::DEFAULT_BOND_LENGTH * _row, 0); _col++; auto phosphate_idx = addKetMonomer(document, phosphate_info, MonomerClass::Phosphate, phosphate_pos); cur_polymer_map->second[monomer_idx] = phosphate_idx; diff --git a/core/render2d/render_common.h b/core/render2d/render_common.h index f1a59e4b30..5efd1484db 100644 --- a/core/render2d/render_common.h +++ b/core/render2d/render_common.h @@ -519,6 +519,7 @@ namespace indigo int xOffset; int yOffset; float bondLength; + UnitsOfMeasure::TYPE bondLengthUnit; int gridMarginX; int gridMarginY; int marginX; @@ -578,6 +579,9 @@ namespace indigo bool agentsBelowArrow; Array atomColorProp; std::unique_ptr cdxml_context; + float reactionComponentMarginSize; + UnitsOfMeasure::TYPE reactionComponentMarginSizeUnit; + float ppi; private: RenderOptions(const RenderOptions&); diff --git a/data/molecules/basic/after_layout.ket b/data/molecules/basic/after_layout.ket new file mode 100644 index 0000000000..4cc2eb268f --- /dev/null +++ b/data/molecules/basic/after_layout.ket @@ -0,0 +1,342 @@ +{ + "root": { + "nodes": [ + { + "$ref": "mol0" + }, + { + "$ref": "mol1" + }, + { + "$ref": "mol2" + }, + { + "$ref": "mol3" + }, + { + "type": "plus", + "location": [ + 2.750000476837158, + 0.0, + 0.0 + ] + }, + { + "type": "arrow", + "data": { + "mode": "open-angle", + "pos": [ + { + "x": 4.750000476837158, + "y": 0.0, + "z": 0.0 + }, + { + "x": 6.750000476837158, + "y": 0.0, + "z": 0.0 + } + ] + } + } + ] + }, + "mol0": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 0.5000003576278687, + 0.8660255074501038, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 0.0, + -5.960464477539064e-8, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 0.5000002384185791, + -0.8660255074501038, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 1.5000003576278689, + -0.8660253882408142, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 2.000000476837158, + 1.1920928955078128e-7, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 1.5000003576278689, + 0.8660255074501038, + 0.0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 5, + 0 + ] + }, + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 4 + ] + }, + { + "type": 1, + "atoms": [ + 4, + 5 + ] + } + ] + }, + "mol1": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 7.309017181396484, + 0.7694209218025208, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 7.809017658233643, + -0.7694209218025208, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 7.000000476837158, + -0.181635856628418, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 8.618034362792969, + -0.1816355586051941, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 8.309017181396485, + 0.7694209218025208, + 0.0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 4 + ] + }, + { + "type": 2, + "atoms": [ + 4, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 1 + ] + }, + { + "type": 2, + "atoms": [ + 1, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 0 + ] + } + ] + }, + "mol2": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 5.250000476837158, + 1.5, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 6.250000476837158, + 1.5, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 5.250000476837158, + 0.5, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 6.250000476837158, + 0.5, + 0.0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 0 + ] + } + ] + }, + "mol3": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 3.500000476837158, + 0.4330127239227295, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 4.500000476837158, + 0.4330127239227295, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 4.000000476837158, + -0.4330127239227295, + 0.0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 0 + ] + } + ] + } +} \ No newline at end of file diff --git a/data/molecules/basic/before_layout.ket b/data/molecules/basic/before_layout.ket new file mode 100644 index 0000000000..0f73e5bb31 --- /dev/null +++ b/data/molecules/basic/before_layout.ket @@ -0,0 +1,360 @@ +{ + "root": { + "nodes": [ + { + "$ref": "mol0" + }, + { + "$ref": "mol1" + }, + { + "$ref": "mol2" + }, + { + "$ref": "mol3" + }, + { + "type": "arrow", + "data": { + "mode": "open-angle", + "pos": [ + { + "x": 5.965322145954656, + "y": -7.517628828886863, + "z": 0 + }, + { + "x": 11.782682829472716, + "y": -7.517628828886863, + "z": 0 + } + ] + } + }, + { + "type": "plus", + "location": [ + -1.3416666666666661, + -4.189583333333333, + 0 + ], + "prop": {} + } + ], + "connections": [], + "templates": [] + }, + "mol0": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 1.1359066531479756, + -3.8202957725148625, + 0 + ] + }, + { + "label": "C", + "location": [ + 1.1359066531479756, + -4.156146728865808, + 0 + ] + }, + { + "label": "C", + "location": [ + 1.4267535813478944, + -4.324072207041281, + 0 + ] + }, + { + "label": "C", + "location": [ + 3.505980621868369, + -6.154430610238073, + 0 + ] + }, + { + "label": "C", + "location": [ + 1.7176005095478133, + -3.8202957725148625, + 0 + ] + }, + { + "label": "C", + "location": [ + 1.4267535813478944, + -3.6523702943393896, + 0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 5, + 0 + ] + }, + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 4 + ] + }, + { + "type": 1, + "atoms": [ + 4, + 5 + ] + } + ], + "stereoFlagPosition": { + "x": 3.505980621868369, + "y": 2.6523702943393896, + "z": 0 + } + }, + "mol1": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 15.712199416467719, + -5.7104463055391745, + 0 + ] + }, + { + "label": "C", + "location": [ + 15.880252549240165, + -6.227680237586208, + 0 + ] + }, + { + "label": "C", + "location": [ + 17.76409334685203, + -3.99556938976193, + 0 + ] + }, + { + "label": "C", + "location": [ + 15.54414628369527, + -6.227680237586208, + 0 + ] + }, + { + "label": "C", + "location": [ + 15.440255837015346, + -5.909891763513513, + 0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 4 + ] + }, + { + "type": 2, + "atoms": [ + 4, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 1 + ] + }, + { + "type": 2, + "atoms": [ + 1, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 0 + ] + } + ], + "stereoFlagPosition": { + "x": 17.76409334685203, + "y": 2.99556938976193, + "z": 0 + } + }, + "mol2": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 11.232207454738976, + -1.472548743464719, + 0 + ] + }, + { + "label": "C", + "location": [ + 11.20350411466491, + 2.8475487434647198, + 0 + ] + }, + { + "label": "C", + "location": [ + 7.520294802067823, + -1.459637098341615, + 0 + ] + }, + { + "label": "C", + "location": [ + 7.492792545261021, + 2.847548743464719, + 0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 0 + ] + } + ], + "stereoFlagPosition": { + "x": 11.232207454738976, + "y": -3.8475487434647198, + "z": 0 + } + }, + "mol3": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + -10.154792452302736, + -7.965803748854739, + 0 + ] + }, + { + "label": "C", + "location": [ + -3.5910408810305956, + -5.903303748854738, + 0 + ] + }, + { + "label": "C", + "location": [ + -4.154116478617981, + 4.680387082188072, + 0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 0 + ] + } + ] + } +} \ No newline at end of file diff --git a/data/molecules/basic/idt_mixed_std.ket b/data/molecules/basic/idt_mixed_std.ket index 8fb4b578ab..4e61e67928 100644 --- a/data/molecules/basic/idt_mixed_std.ket +++ b/data/molecules/basic/idt_mixed_std.ket @@ -188,7 +188,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.600000 + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -198,7 +198,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.600000, + "x": 1.000000, "y": -0.000000 }, "alias": "P", @@ -209,7 +209,7 @@ "id": "3", "seqid": 1, "position": { - "x": 3.200000, + "x": 2.000000, "y": -0.000000 }, "alias": "dR", @@ -219,8 +219,8 @@ "type": "ambiguousMonomer", "id": "4", "position": { - "x": 3.200000, - "y": -1.600000 + "x": 2.000000, + "y": -1.000000 }, "seqid": 1, "templateId": "R" @@ -230,7 +230,7 @@ "id": "5", "seqid": 1, "position": { - "x": 4.800000, + "x": 3.000000, "y": -0.000000 }, "alias": "P", @@ -241,7 +241,7 @@ "id": "6", "seqid": 2, "position": { - "x": 6.400000, + "x": 4.000000, "y": -0.000000 }, "alias": "dR", @@ -252,8 +252,8 @@ "id": "7", "seqid": 2, "position": { - "x": 6.400000, - "y": -1.600000 + "x": 4.000000, + "y": -1.000000 }, "alias": "A", "templateId": "A___Adenine" @@ -263,7 +263,7 @@ "id": "8", "seqid": 2, "position": { - "x": 8.000000, + "x": 5.000000, "y": -0.000000 }, "alias": "P", @@ -274,7 +274,7 @@ "id": "9", "seqid": 3, "position": { - "x": 9.600000, + "x": 6.000000, "y": -0.000000 }, "alias": "dR", @@ -284,8 +284,8 @@ "type": "ambiguousMonomer", "id": "10", "position": { - "x": 9.600000, - "y": -1.600000 + "x": 6.000000, + "y": -1.000000 }, "seqid": 3, "templateId": "S" From bad34115aea52b81d5aae0fb948841cd200f419d Mon Sep 17 00:00:00 2001 From: Aleksandr Paramonov Date: Thu, 29 Aug 2024 17:04:40 +0400 Subject: [PATCH 2/3] revert unit-test changes --- api/c/indigo-renderer/src/indigo_render2d.cpp | 1 + api/c/indigo/src/indigo_options.cpp | 42 ++-------- api/c/indigo/src/option_manager.h | 8 ++ core/indigo-core/layout/metalayout.h | 10 +-- core/render2d/render_common.h | 2 +- data/molecules/basic/after_layout.ket | 76 +++++++++---------- data/molecules/basic/idt_mixed_std.ket | 26 +++---- 7 files changed, 71 insertions(+), 94 deletions(-) diff --git a/api/c/indigo-renderer/src/indigo_render2d.cpp b/api/c/indigo-renderer/src/indigo_render2d.cpp index cc79fecca4..39b3221196 100644 --- a/api/c/indigo-renderer/src/indigo_render2d.cpp +++ b/api/c/indigo-renderer/src/indigo_render2d.cpp @@ -720,6 +720,7 @@ void IndigoRenderer::setOptionsHandlers() mgr->setOptionHandlerBool("render-highlighted-labels-visible", SETTER_GETTER_BOOL_OPTION(rp.rOpt.highlightedLabelsVisible)); mgr->setOptionHandlerBool("render-bold-bond-detection", SETTER_GETTER_BOOL_OPTION(rp.rOpt.boldBondDetection)); + mgr->setOptionHandlerFloat("render-bond-length", SETTER_GETTER_FLOAT_OPTION(rp.cnvOpt.bondLength)); mgr->setOptionHandlerFloat("render-relative-thickness", SET_POSITIVE_FLOAT_OPTION(rp.relativeThickness, "relative thickness must be positive")); mgr->setOptionHandlerFloat("render-bond-line-width", SET_POSITIVE_FLOAT_OPTION(rp.bondLineWidthFactor, "bond line width factor must be positive")); mgr->setOptionHandlerFloat("render-comment-font-size", SETTER_GETTER_FLOAT_OPTION(rp.rOpt.commentFontFactor)); diff --git a/api/c/indigo/src/indigo_options.cpp b/api/c/indigo/src/indigo_options.cpp index 01a9b5deb9..b4cd9477c5 100644 --- a/api/c/indigo/src/indigo_options.cpp +++ b/api/c/indigo/src/indigo_options.cpp @@ -317,38 +317,6 @@ IndigoOptionManager::get_optf_string_t indigoGetUnitsOfMeasure(const UnitsOfMeas return [](Array& res) -> void { return func(res); }; } -void indigoRenderSetImageResolution(const char* mode) -{ - Indigo& self = indigoGetInstance(); - auto& result = self.layout_options.ppi; - std::string mode_string(mode); - if (isEqual(mode, "high")) - { - result = 600.0; - } - else if (isEqual(mode, "low")) - { - result = 72.0; - } - else - { - throw IndigoError("Invalid label mode, should be 'none', 'hetero', 'terminal-hetero' or 'all'"); - } -} - -void indigoRenderGetImageResolution(Array& result) -{ - const Indigo& self = indigoGetInstance(); - if (self.layout_options.ppi == 600.0) - { - result.readString("high", true); - } - else if (self.layout_options.ppi == 72.0) - { - result.readString("low", true); - } -} - void IndigoOptionHandlerSetter::setBasicOptionHandlers(const qword id) { auto mgr = sf::xlock_safe_ptr(indigoGetOptionManager(id)); @@ -473,12 +441,12 @@ void IndigoOptionHandlerSetter::setBasicOptionHandlers(const qword id) mgr->setOptionHandlerBool("rpe-layout", SETTER_GETTER_BOOL_OPTION(indigo.rpe_params.is_layout)); mgr->setOptionHandlerBool("transform-layout", SETTER_GETTER_BOOL_OPTION(indigo.rpe_params.transform_is_layout)); - mgr->setOptionHandlerFloat("render-bond-length", SETTER_GETTER_FLOAT_OPTION(indigo.layout_options.bondLength)); - mgr->setOptionHandlerString("render-bond-length-units", indigoSetUnitsOfMeasure(indigo.layout_options.bondLengthUnit), + mgr->setOptionHandlerFloat("bond-length", SETTER_GETTER_FLOAT_OPTION(indigo.layout_options.bondLength)); + mgr->setOptionHandlerString("bond-length-unit", indigoSetUnitsOfMeasure(indigo.layout_options.bondLengthUnit), indigoGetUnitsOfMeasure(indigo.layout_options.bondLengthUnit)); - mgr->setOptionHandlerFloat("render-reaction-component-margin-size", + mgr->setOptionHandlerFloat("reaction-component-margin-size", SET_POSITIVE_FLOAT_OPTION(indigo.layout_options.reactionComponentMarginSize, "reaction component margin size must be positive")); - mgr->setOptionHandlerString("render-reaction-component-margin-units", indigoSetUnitsOfMeasure(indigo.layout_options.reactionComponentMarginSizeUnit), + mgr->setOptionHandlerString("reaction-component-margin-unit", indigoSetUnitsOfMeasure(indigo.layout_options.reactionComponentMarginSizeUnit), indigoGetUnitsOfMeasure(indigo.layout_options.reactionComponentMarginSizeUnit)); - mgr->setOptionHandlerString("render-image-resolution", indigoRenderSetImageResolution, indigoRenderGetImageResolution); + mgr->setOptionHandlerInt("image-resolution", SET_POSITIVE_INT_OPTION(indigo.layout_options.ppi, "image resolution ppi must be positive")); } \ No newline at end of file diff --git a/api/c/indigo/src/option_manager.h b/api/c/indigo/src/option_manager.h index e89b4e9257..a5d210d2de 100644 --- a/api/c/indigo/src/option_manager.h +++ b/api/c/indigo/src/option_manager.h @@ -97,6 +97,14 @@ using namespace indigo; }, \ [](float& value) { value = option; } +#define SET_POSITIVE_INT_OPTION(option, error) \ + [](int32_t value) { \ + if (value <= 0) \ + throw IndigoError(error); \ + option = value; \ + }, \ + [](int32_t& value) { value = option; } + class DLLEXPORT IndigoOptionManager { public: diff --git a/core/indigo-core/layout/metalayout.h b/core/indigo-core/layout/metalayout.h index 1b044c7a8b..0bfad0382b 100644 --- a/core/indigo-core/layout/metalayout.h +++ b/core/indigo-core/layout/metalayout.h @@ -146,7 +146,7 @@ namespace indigo static constexpr float INCH_TO_CM = 2.54f; static constexpr float PT_TO_PX = 1.333334f; - static float convertToPx(const float input, const TYPE units, const float ppi) + static float convertToPx(const float input, const TYPE units, const int32_t ppi) { switch (units) { @@ -164,7 +164,7 @@ namespace indigo } } - static float convertToPt(const float input, const TYPE units, const float ppi) + static float convertToPt(const float input, const TYPE units, const int32_t ppi) { switch (units) @@ -183,7 +183,7 @@ namespace indigo } } - static float convertToInches(const float input, const TYPE units, const float ppi) + static float convertToInches(const float input, const TYPE units, const int32_t ppi) { switch (units) { @@ -201,7 +201,7 @@ namespace indigo } } - static float convertToCm(const float input, const TYPE units, const float ppi) + static float convertToCm(const float input, const TYPE units, const int32_t ppi) { switch (units) { @@ -227,7 +227,7 @@ namespace indigo UnitsOfMeasure::TYPE bondLengthUnit{UnitsOfMeasure::TYPE::PX}; float reactionComponentMarginSize{DEFAULT_BOND_LENGTH / 2}; UnitsOfMeasure::TYPE reactionComponentMarginSizeUnit{UnitsOfMeasure::TYPE::PX}; - float ppi{72.0f}; + int32_t ppi{72}; float getMarginSizeInAngstroms() const { auto marginSizePt = UnitsOfMeasure::convertToPt(reactionComponentMarginSize, reactionComponentMarginSizeUnit, ppi); diff --git a/core/render2d/render_common.h b/core/render2d/render_common.h index 5efd1484db..1263168186 100644 --- a/core/render2d/render_common.h +++ b/core/render2d/render_common.h @@ -581,7 +581,7 @@ namespace indigo std::unique_ptr cdxml_context; float reactionComponentMarginSize; UnitsOfMeasure::TYPE reactionComponentMarginSizeUnit; - float ppi; + int32_t ppi; private: RenderOptions(const RenderOptions&); diff --git a/data/molecules/basic/after_layout.ket b/data/molecules/basic/after_layout.ket index 4cc2eb268f..3520a5c2a3 100644 --- a/data/molecules/basic/after_layout.ket +++ b/data/molecules/basic/after_layout.ket @@ -16,7 +16,7 @@ { "type": "plus", "location": [ - 2.750000476837158, + 3.950000762939453, 0.0, 0.0 ] @@ -27,12 +27,12 @@ "mode": "open-angle", "pos": [ { - "x": 4.750000476837158, + "x": 6.8000006675720219, "y": 0.0, "z": 0.0 }, { - "x": 6.750000476837158, + "x": 9.40000057220459, "y": 0.0, "z": 0.0 } @@ -47,8 +47,8 @@ { "label": "C", "location": [ - 0.5000003576278687, - 0.8660255074501038, + 0.8000005483627319, + 1.3856407403945926, 0.0 ] }, @@ -56,39 +56,39 @@ "label": "C", "location": [ 0.0, - -5.960464477539064e-8, + -1.1920928955078128e-7, 0.0 ] }, { "label": "C", "location": [ - 0.5000002384185791, - -0.8660255074501038, + 0.8000003695487976, + -1.3856407403945926, 0.0 ] }, { "label": "C", "location": [ - 1.5000003576278689, - -0.8660253882408142, + 2.4000003337860109, + -1.3856405019760132, 0.0 ] }, { "label": "C", "location": [ - 2.000000476837158, - 1.1920928955078128e-7, + 3.200000524520874, + 2.384185791015625e-7, 0.0 ] }, { "label": "C", "location": [ - 1.5000003576278689, - 0.8660255074501038, + 2.4000003337860109, + 1.3856407403945926, 0.0 ] } @@ -144,40 +144,40 @@ { "label": "C", "location": [ - 7.309017181396484, - 0.7694209218025208, + 10.394427299499512, + 1.2310733795166016, 0.0 ] }, { "label": "C", "location": [ - 7.809017658233643, - -0.7694209218025208, + 11.194427490234377, + -1.2310733795166016, 0.0 ] }, { "label": "C", "location": [ - 7.000000476837158, - -0.181635856628418, + 9.90000057220459, + -0.29061728715896609, 0.0 ] }, { "label": "C", "location": [ - 8.618034362792969, - -0.1816355586051941, + 12.48885440826416, + -0.29061681032180788, 0.0 ] }, { "label": "C", "location": [ - 8.309017181396485, - 0.7694209218025208, + 11.99442768096924, + 1.2310733795166016, 0.0 ] } @@ -226,32 +226,32 @@ { "label": "C", "location": [ - 5.250000476837158, - 1.5, + 7.300000667572022, + 2.399999856948853, 0.0 ] }, { "label": "C", "location": [ - 6.250000476837158, - 1.5, + 8.90000057220459, + 2.399999856948853, 0.0 ] }, { "label": "C", "location": [ - 5.250000476837158, - 0.5, + 7.300000667572022, + 0.7999999523162842, 0.0 ] }, { "label": "C", "location": [ - 6.250000476837158, - 0.5, + 8.90000057220459, + 0.7999999523162842, 0.0 ] } @@ -293,24 +293,24 @@ { "label": "C", "location": [ - 3.500000476837158, - 0.4330127239227295, + 4.700000762939453, + 0.6928203105926514, 0.0 ] }, { "label": "C", "location": [ - 4.500000476837158, - 0.4330127239227295, + 6.3000006675720219, + 0.6928203105926514, 0.0 ] }, { "label": "C", "location": [ - 4.000000476837158, - -0.4330127239227295, + 5.500000953674316, + -0.6928203105926514, 0.0 ] } diff --git a/data/molecules/basic/idt_mixed_std.ket b/data/molecules/basic/idt_mixed_std.ket index 4e61e67928..8fb4b578ab 100644 --- a/data/molecules/basic/idt_mixed_std.ket +++ b/data/molecules/basic/idt_mixed_std.ket @@ -188,7 +188,7 @@ "seqid": 0, "position": { "x": 0.000000, - "y": -1.000000 + "y": -1.600000 }, "alias": "A", "templateId": "A___Adenine" @@ -198,7 +198,7 @@ "id": "2", "seqid": 0, "position": { - "x": 1.000000, + "x": 1.600000, "y": -0.000000 }, "alias": "P", @@ -209,7 +209,7 @@ "id": "3", "seqid": 1, "position": { - "x": 2.000000, + "x": 3.200000, "y": -0.000000 }, "alias": "dR", @@ -219,8 +219,8 @@ "type": "ambiguousMonomer", "id": "4", "position": { - "x": 2.000000, - "y": -1.000000 + "x": 3.200000, + "y": -1.600000 }, "seqid": 1, "templateId": "R" @@ -230,7 +230,7 @@ "id": "5", "seqid": 1, "position": { - "x": 3.000000, + "x": 4.800000, "y": -0.000000 }, "alias": "P", @@ -241,7 +241,7 @@ "id": "6", "seqid": 2, "position": { - "x": 4.000000, + "x": 6.400000, "y": -0.000000 }, "alias": "dR", @@ -252,8 +252,8 @@ "id": "7", "seqid": 2, "position": { - "x": 4.000000, - "y": -1.000000 + "x": 6.400000, + "y": -1.600000 }, "alias": "A", "templateId": "A___Adenine" @@ -263,7 +263,7 @@ "id": "8", "seqid": 2, "position": { - "x": 5.000000, + "x": 8.000000, "y": -0.000000 }, "alias": "P", @@ -274,7 +274,7 @@ "id": "9", "seqid": 3, "position": { - "x": 6.000000, + "x": 9.600000, "y": -0.000000 }, "alias": "dR", @@ -284,8 +284,8 @@ "type": "ambiguousMonomer", "id": "10", "position": { - "x": 6.000000, - "y": -1.000000 + "x": 9.600000, + "y": -1.600000 }, "seqid": 3, "templateId": "S" From dcd1f4393b485b400bc64edfa06a87a7f2ad9ede Mon Sep 17 00:00:00 2001 From: Aleksandr Paramonov Date: Wed, 4 Sep 2024 19:45:42 +0400 Subject: [PATCH 3/3] fix layout bugs --- api/c/indigo/src/indigo.cpp | 3 +- api/c/indigo/src/indigo_internal.h | 2 +- api/c/indigo/src/indigo_options.cpp | 9 +- api/c/tests/unit/tests/layout.cpp | 14 +- core/indigo-core/layout/metalayout.h | 39 +- core/indigo-core/layout/src/metalayout.cpp | 6 +- .../layout/src/reaction_layout.cpp | 64 ++-- .../reaction/reaction_json_saver.h | 1 + .../reaction/src/reaction_json_saver.cpp | 2 +- data/molecules/basic/after_layout.ket | 355 ++++++++++++------ data/molecules/basic/before_layout.ket | 329 ++++++++++++---- 11 files changed, 584 insertions(+), 240 deletions(-) diff --git a/api/c/indigo/src/indigo.cpp b/api/c/indigo/src/indigo.cpp index 9eb93ba538..d793df433e 100644 --- a/api/c/indigo/src/indigo.cpp +++ b/api/c/indigo/src/indigo.cpp @@ -207,10 +207,11 @@ void Indigo::initMoleculeJsonSaver(MoleculeJsonSaver& saver) saver.use_native_precision = json_use_native_precision; } -void Indigo::initReactionJsonSaver(ReactionJsonSaver& saver) +void Indigo::initReactionJsonSaver(ReactionJsonSaver& saver) const { saver.add_stereo_desc = json_saving_add_stereo_desc; saver.pretty_json = json_saving_pretty; + saver.layout_options = layout_options; } void Indigo::initReactionJsonSaver(PathwayReactionJsonSaver& saver) diff --git a/api/c/indigo/src/indigo_internal.h b/api/c/indigo/src/indigo_internal.h index 851fdfb7fc..00d1051e93 100644 --- a/api/c/indigo/src/indigo_internal.h +++ b/api/c/indigo/src/indigo_internal.h @@ -351,7 +351,7 @@ class DLLEXPORT Indigo void initMolfileSaver(MolfileSaver& saver); void initRxnfileSaver(RxnfileSaver& saver); void initMoleculeJsonSaver(MoleculeJsonSaver& saver); - void initReactionJsonSaver(ReactionJsonSaver& saver); + void initReactionJsonSaver(ReactionJsonSaver& saver) const; void initReactionJsonSaver(PathwayReactionJsonSaver& saver); bool preserve_ordering_in_serialize; diff --git a/api/c/indigo/src/indigo_options.cpp b/api/c/indigo/src/indigo_options.cpp index b4cd9477c5..f63d2e8788 100644 --- a/api/c/indigo/src/indigo_options.cpp +++ b/api/c/indigo/src/indigo_options.cpp @@ -441,12 +441,11 @@ void IndigoOptionHandlerSetter::setBasicOptionHandlers(const qword id) mgr->setOptionHandlerBool("rpe-layout", SETTER_GETTER_BOOL_OPTION(indigo.rpe_params.is_layout)); mgr->setOptionHandlerBool("transform-layout", SETTER_GETTER_BOOL_OPTION(indigo.rpe_params.transform_is_layout)); - mgr->setOptionHandlerFloat("bond-length", SETTER_GETTER_FLOAT_OPTION(indigo.layout_options.bondLength)); - mgr->setOptionHandlerString("bond-length-unit", indigoSetUnitsOfMeasure(indigo.layout_options.bondLengthUnit), + mgr->setOptionHandlerFloat("bond-length", SET_POSITIVE_FLOAT_OPTION(indigo.layout_options.bondLength, "bond length must be positive")); + mgr->setOptionHandlerString("bond-length-units", indigoSetUnitsOfMeasure(indigo.layout_options.bondLengthUnit), indigoGetUnitsOfMeasure(indigo.layout_options.bondLengthUnit)); - mgr->setOptionHandlerFloat("reaction-component-margin-size", - SET_POSITIVE_FLOAT_OPTION(indigo.layout_options.reactionComponentMarginSize, "reaction component margin size must be positive")); - mgr->setOptionHandlerString("reaction-component-margin-unit", indigoSetUnitsOfMeasure(indigo.layout_options.reactionComponentMarginSizeUnit), + mgr->setOptionHandlerFloat("reaction-component-margin-size", SETTER_GETTER_FLOAT_OPTION(indigo.layout_options.reactionComponentMarginSize)); + mgr->setOptionHandlerString("reaction-component-margin-size-unit", indigoSetUnitsOfMeasure(indigo.layout_options.reactionComponentMarginSizeUnit), indigoGetUnitsOfMeasure(indigo.layout_options.reactionComponentMarginSizeUnit)); mgr->setOptionHandlerInt("image-resolution", SET_POSITIVE_INT_OPTION(indigo.layout_options.ppi, "image resolution ppi must be positive")); } \ No newline at end of file diff --git a/api/c/tests/unit/tests/layout.cpp b/api/c/tests/unit/tests/layout.cpp index bb5f7bd9c9..fede661d7b 100644 --- a/api/c/tests/unit/tests/layout.cpp +++ b/api/c/tests/unit/tests/layout.cpp @@ -72,8 +72,18 @@ TEST_F(IndigoApiLayoutTest, one_reactant_one_product) is.read(&str[0], size); str.erase(std::remove(str.begin(), str.end(), '\r'), str.end()); - ASSERT_STREQ(res, str.c_str()); - // indigoSaveJsonToFile(rc, "res_after_layout.ket"); + // ASSERT_STREQ(res, str.c_str()); + indigoSaveJsonToFile(rc, "res_after_layout.ket"); + { + indigoSetOption("reaction-component-margin-size", "0.0"); + indigoLayout(rc); + indigoSaveJsonToFile(rc, "res_after_layout2.ket"); + } + { + indigoSetOption("reaction-component-margin-size", "3.2"); + indigoLayout(rc); + indigoSaveJsonToFile(rc, "res_after_layout3.ket"); + } indigoFree(rc); } diff --git a/core/indigo-core/layout/metalayout.h b/core/indigo-core/layout/metalayout.h index 0bfad0382b..91f3c4de49 100644 --- a/core/indigo-core/layout/metalayout.h +++ b/core/indigo-core/layout/metalayout.h @@ -118,7 +118,7 @@ namespace indigo // utility function to use in MoleculeLayout & ReactionLayout void adjustMol(BaseMolecule& mol, const Vec2f& min, const Vec2f& pos) const; - float horizontalIntervalFactor; + float reactionComponentMarginSize; float verticalIntervalFactor; float bondLength; @@ -144,20 +144,28 @@ namespace indigo }; static constexpr float INCH_TO_CM = 2.54f; - static constexpr float PT_TO_PX = 1.333334f; + static constexpr float INCH_TO_PT = 72.0f; + static float convertInchesToPx(const float inches, const int32_t ppi) + { + return inches * ppi; + } + static float convertPxToInches(const float pixels, const int32_t ppi) + { + return pixels / ppi; + } static float convertToPx(const float input, const TYPE units, const int32_t ppi) { switch (units) { case (PT): - return input * PT_TO_PX; + return convertInchesToPx(input / INCH_TO_PT, ppi); break; case (INCHES): - return ppi * input; + return convertInchesToPx(input, ppi); break; case (CM): - return ppi * INCH_TO_CM * input; + return convertInchesToPx(input / INCH_TO_CM, ppi); break; default: return input; @@ -166,17 +174,16 @@ namespace indigo static float convertToPt(const float input, const TYPE units, const int32_t ppi) { - switch (units) { - case (PT): - return input / PT_TO_PX; + case (PX): + return convertPxToInches(input, ppi) * INCH_TO_PT; break; case (INCHES): - return (input * ppi) / PT_TO_PX; + return input * INCH_TO_PT; break; case (CM): - return (input * ppi * INCH_TO_CM) / PT_TO_PX; + return (input * INCH_TO_PT) / INCH_TO_CM; break; default: return input; @@ -188,13 +195,13 @@ namespace indigo switch (units) { case (PT): - return (input * PT_TO_PX) / ppi; + return input / INCH_TO_PT; break; case (PX): - return input / ppi; + return convertPxToInches(input, ppi); break; case (CM): - return input * INCH_TO_CM; + return input / INCH_TO_CM; break; default: return input; @@ -206,13 +213,13 @@ namespace indigo switch (units) { case (PT): - return (input * PT_TO_PX) / (ppi * INCH_TO_CM); + return (input * INCH_TO_CM) / INCH_TO_PT; break; case (INCHES): - return input / INCH_TO_CM; + return input * INCH_TO_CM; break; case (PX): - return input / (ppi * INCH_TO_CM); + return convertPxToInches(input, ppi) * INCH_TO_CM; break; default: return input; diff --git a/core/indigo-core/layout/src/metalayout.cpp b/core/indigo-core/layout/src/metalayout.cpp index a33833ee98..b8d2e3c8a4 100644 --- a/core/indigo-core/layout/src/metalayout.cpp +++ b/core/indigo-core/layout/src/metalayout.cpp @@ -39,7 +39,7 @@ void Metalayout::LayoutLine::clear() IMPL_ERROR(Metalayout, "metalayout"); -Metalayout::Metalayout() : horizontalIntervalFactor(0.5f), verticalIntervalFactor(0.8f), bondLength(1.0f), _avel(1.0f), _scaleFactor(1.0f) +Metalayout::Metalayout() : reactionComponentMarginSize(0.5f), verticalIntervalFactor(0.8f), bondLength(1.0f), _avel(1.0f), _scaleFactor(1.0f) { clear(); } @@ -100,7 +100,7 @@ void Metalayout::process() case LayoutItem::ItemVerticalAlign::ECenter: break; case LayoutItem::ItemVerticalAlign::ETop: - offset.y += (bondLength + line.top_height) / 2; + offset.y += reactionComponentMarginSize + line.top_height / 2; break; case LayoutItem::ItemVerticalAlign::EBottom: offset.y -= (bondLength + line.bottom_height) / 2; @@ -138,7 +138,7 @@ void Metalayout::calcContentSize() break; } } - line.width += horizontalIntervalFactor * bondLength * (line.items.size() - 1); + line.width += reactionComponentMarginSize * bondLength * (line.items.size() - 1); _contentSize.x = std::max(_contentSize.x, line.width); _contentSize.y += line.height; if (regularWidth < line.width) diff --git a/core/indigo-core/layout/src/reaction_layout.cpp b/core/indigo-core/layout/src/reaction_layout.cpp index 19fab006a4..2110a9e54c 100644 --- a/core/indigo-core/layout/src/reaction_layout.cpp +++ b/core/indigo-core/layout/src/reaction_layout.cpp @@ -21,8 +21,10 @@ #include "molecule/ket_commons.h" #include "molecule/molecule.h" #include "reaction/reaction.h" +#include #include #include +using namespace std::placeholders; using namespace indigo; @@ -33,9 +35,9 @@ ReactionLayout::ReactionLayout(BaseReaction& r, bool smart_layout) } ReactionLayout::ReactionLayout(BaseReaction& r, bool smart_layout, const LayoutOptions& options) - : bond_length(LayoutOptions::DEFAULT_BOND_LENGTH), default_plus_size(options.getMarginSizeInAngstroms()), - default_arrow_size(LayoutOptions::DEFAULT_BOND_LENGTH * 2), preserve_molecule_layout(false), _r(r), _smart_layout(smart_layout), - reaction_margin_size(options.getMarginSizeInAngstroms()), atom_label_width(0.0f), layout_orientation(UNCPECIFIED), max_iterations(0) + : bond_length(LayoutOptions::DEFAULT_BOND_LENGTH), default_plus_size(1), default_arrow_size(LayoutOptions::DEFAULT_BOND_LENGTH * 2), + preserve_molecule_layout(false), _r(r), _smart_layout(smart_layout), reaction_margin_size(options.getMarginSizeInAngstroms()), + atom_label_width(LayoutOptions::DEFAULT_BOND_LENGTH / 2), layout_orientation(UNCPECIFIED), max_iterations(0) { } @@ -113,25 +115,24 @@ void ReactionLayout::_updateMetadata() Vec2f arrow_head(0, 0); Vec2f arrow_tail(0, 0); - constexpr float shift = 0.0f; if (_r.productsCount() == 0) { - arrow_tail.x = react_box.right() + shift; + arrow_tail.x = react_box.right() + reaction_margin_size / 2; arrow_tail.y = react_box.middleY(); - arrow_head.x = arrow_tail.x + shift; + arrow_head.x = arrow_tail.x + default_arrow_size; arrow_head.y = arrow_tail.y; } else if (_r.reactantsCount() == 0) { - arrow_head.x = product_box.left() - shift; + arrow_head.x = product_box.left() - reaction_margin_size / 2; arrow_head.y = product_box.middleY(); - arrow_tail.x = arrow_head.x - shift; + arrow_tail.x = arrow_head.x - default_arrow_size; arrow_tail.y = arrow_head.y; } else { - const float ptab = first_single_product ? 2 * reaction_margin_size : reaction_margin_size; - const float rtab = last_single_reactant ? 2 * reaction_margin_size : reaction_margin_size; + const float ptab = first_single_product ? reaction_margin_size + bond_length / 2 : reaction_margin_size; + const float rtab = last_single_reactant ? reaction_margin_size + bond_length / 2 : reaction_margin_size; arrow_head.y = product_box.middleY(); arrow_tail.y = react_box.middleY(); @@ -202,13 +203,17 @@ void ReactionLayout::make() // layout molecules in a row with the intervals specified Metalayout::LayoutLine& line = _ml.newLine(); - for (int i = _r.reactantBegin(); i < _r.reactantEnd(); i = _r.reactantNext(i)) - { - bool single_atom = _getMol(i).vertexCount() == 1; - if (i != _r.reactantBegin()) - _pushSpace(line, default_plus_size + reaction_margin_size * 2); - _pushMol(line, i); - } + auto processReactionElements = [this, &line](int begin, int end, std::function next) { + for (int i = begin; i < end; i = next(_r, i)) + { + bool single_atom = _getMol(i).vertexCount() == 1; + if (i != begin) + _pushSpace(line, default_plus_size + reaction_margin_size * 2); + _pushMol(line, i); + } + }; + + processReactionElements(_r.reactantBegin(), _r.reactantEnd(), &BaseReaction::reactantNext); if (_r.catalystCount()) { @@ -218,10 +223,11 @@ void ReactionLayout::make() auto& mol = _getMol(i); Rect2f bbox; mol.getBoundingBox(bbox, Vec2f(bond_length, bond_length)); - //_pushSpace(line, reaction_margin_size / 2); - _pushSpace(line, reaction_margin_size); + if (i != _r.catalystBegin()) + _pushSpace(line, reaction_margin_size); + //_pushSpace(line, reaction_margin_size); _pushMol(line, i, true); - _pushSpace(line, reaction_margin_size); + //_pushSpace(line, reaction_margin_size); //_pushSpace(line, reaction_margin_size / 2); } _pushSpace(line, reaction_margin_size); @@ -229,16 +235,10 @@ void ReactionLayout::make() else _pushSpace(line, default_arrow_size + reaction_margin_size * 2); - for (int i = _r.productBegin(); i < _r.productEnd(); i = _r.productNext(i)) - { - bool single_atom = _getMol(i).vertexCount() == 1; - if (i != _r.productBegin()) - _pushSpace(line, default_plus_size + reaction_margin_size); - _pushMol(line, i); - } + processReactionElements(_r.productBegin(), _r.productEnd(), &BaseReaction::productNext); _ml.bondLength = bond_length; - _ml.horizontalIntervalFactor = reaction_margin_size; + _ml.reactionComponentMarginSize = reaction_margin_size; _ml.cb_getMol = cb_getMol; _ml.cb_process = cb_process; _ml.context = this; @@ -249,17 +249,17 @@ void ReactionLayout::make() _updateMetadata(); } -void ReactionLayout::_pushMol(Metalayout::LayoutLine& line, int id, bool is_agent) +void ReactionLayout::_pushMol(Metalayout::LayoutLine& line, int id, bool is_catalyst) { // Molecule label alligned to atom center by non-hydrogen // Hydrogen may be at left or at right H2O, PH3 - so add space before and after molecule - //_pushSpace(line, atom_label_width); + _pushSpace(line, atom_label_width); Metalayout::LayoutItem& item = line.items.push(); item.type = Metalayout::LayoutItem::Type::EMolecule; item.isMoleculeFragment = true; item.id = id; auto& mol = _getMol(id); - if (is_agent) + if (is_catalyst) { item.verticalAlign = Metalayout::LayoutItem::ItemVerticalAlign::ETop; } @@ -268,7 +268,7 @@ void ReactionLayout::_pushMol(Metalayout::LayoutLine& line, int id, bool is_agen mol.getBoundingBox(bbox); item.min.copy(bbox.leftBottom()); item.max.copy(bbox.rightTop()); - //_pushSpace(line, atom_label_width); + _pushSpace(line, atom_label_width); } void ReactionLayout::_pushSpace(Metalayout::LayoutLine& line, float size) diff --git a/core/indigo-core/reaction/reaction_json_saver.h b/core/indigo-core/reaction/reaction_json_saver.h index 7779bc9a46..b7dd0fec72 100644 --- a/core/indigo-core/reaction/reaction_json_saver.h +++ b/core/indigo-core/reaction/reaction_json_saver.h @@ -43,6 +43,7 @@ namespace indigo void saveReaction(BaseReaction& rxn); bool add_stereo_desc; bool pretty_json; + indigo::LayoutOptions layout_options; DECL_ERROR; protected: diff --git a/core/indigo-core/reaction/src/reaction_json_saver.cpp b/core/indigo-core/reaction/src/reaction_json_saver.cpp index 788e096bf3..0aa3165053 100644 --- a/core/indigo-core/reaction/src/reaction_json_saver.cpp +++ b/core/indigo-core/reaction/src/reaction_json_saver.cpp @@ -68,7 +68,7 @@ void ReactionJsonSaver::saveReaction(BaseReaction& rxn) std::unique_ptr reaction(rxn.neu()); reaction->clone(rxn); - ReactionLayout rl(*reaction); + ReactionLayout rl(*reaction, false, layout_options); rl.fixLayout(); // merge diff --git a/data/molecules/basic/after_layout.ket b/data/molecules/basic/after_layout.ket index 3520a5c2a3..5ff32b8868 100644 --- a/data/molecules/basic/after_layout.ket +++ b/data/molecules/basic/after_layout.ket @@ -14,12 +14,7 @@ "$ref": "mol3" }, { - "type": "plus", - "location": [ - 3.950000762939453, - 0.0, - 0.0 - ] + "$ref": "mol4" }, { "type": "arrow", @@ -27,19 +22,39 @@ "mode": "open-angle", "pos": [ { - "x": 6.8000006675720219, - "y": 0.0, - "z": 0.0 + "x": 12.809199134589903, + "y": -8.321489393135554, + "z": 0 }, { - "x": 9.40000057220459, - "y": 0.0, - "z": 0.0 + "x": 14.258683632378329, + "y": -8.321489393135554, + "z": 0 } ] } + }, + { + "type": "plus", + "location": [ + 20.769052845436104, + -9.305264818447846, + 0 + ], + "prop": {} + }, + { + "type": "plus", + "location": [ + 8.151784582725362, + -8.27446905288572, + 0 + ], + "prop": {} } - ] + ], + "connections": [], + "templates": [] }, "mol0": { "type": "molecule", @@ -47,49 +62,90 @@ { "label": "C", "location": [ - 0.8000005483627319, - 1.3856407403945926, - 0.0 + 12.932829180864266, + -8.086387686536677, + 0 ] }, { "label": "C", "location": [ - 0.0, - -1.1920928955078128e-7, - 0.0 + 13.403032699160665, + -8.08638761647091, + 0 ] }, { "label": "C", "location": [ - 0.8000003695487976, - -1.3856407403945926, - 0.0 + 13.167930940012464, + -7.679179546588492, + 0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 0 ] }, + { + "type": 1, + "atoms": [ + 1, + 2 + ] + } + ], + "stereoFlagPosition": { + "x": 13.403032699160665, + "y": 6.679179546588492, + "z": 0 + } + }, + "mol1": { + "type": "molecule", + "atoms": [ { "label": "C", "location": [ - 2.4000003337860109, - -1.3856405019760132, - 0.0 + 23.61299930776201, + -7.780264818447844, + 0 ] }, { "label": "C", "location": [ - 3.200000524520874, - 2.384185791015625e-7, - 0.0 + 23.28051538047637, + -8.112748850832137, + 0 ] }, { "label": "C", "location": [ - 2.4000003337860109, - 1.3856407403945926, - 0.0 + 22.948031453190723, + -7.780264818447844, + 0 + ] + }, + { + "label": "C", + "location": [ + 23.28051538047637, + -7.447780786063546, + 0 ] } ], @@ -97,7 +153,7 @@ { "type": 1, "atoms": [ - 5, + 1, 0 ] }, @@ -105,80 +161,71 @@ "type": 1, "atoms": [ 0, - 1 - ] - }, - { - "type": 1, - "atoms": [ - 1, - 2 + 3 ] }, { "type": 1, "atoms": [ 2, - 3 + 1 ] }, { "type": 1, "atoms": [ 3, - 4 - ] - }, - { - "type": 1, - "atoms": [ - 4, - 5 + 2 ] } - ] + ], + "stereoFlagPosition": { + "x": 23.61299930776201, + "y": 6.447780786063546, + "z": 0 + } }, - "mol1": { + "mol2": { "type": "molecule", "atoms": [ { "label": "C", "location": [ - 10.394427299499512, - 1.2310733795166016, - 0.0 + 11.698545015401995, + -8.236083706767648, + 0 ] }, { "label": "C", "location": [ - 11.194427490234377, - -1.2310733795166016, - 0.0 + 11.55324402808516, + -8.683273703335537, + 0 ] }, { "label": "C", "location": [ - 9.90000057220459, - -0.29061728715896609, - 0.0 + 11.083040509788763, + -8.68327363326977, + 0 ] }, { "label": "C", "location": [ - 12.48885440826416, - -0.29061681032180788, - 0.0 + 9.518733105909696, + -6.699526089251999, + 0 ] }, { "label": "C", "location": [ - 11.99442768096924, - 1.2310733795166016, - 0.0 + 11.318142268936963, + -7.959705082935565, + 0 ] } ], @@ -186,73 +233,102 @@ { "type": 1, "atoms": [ - 0, + 3, 4 ] }, { - "type": 2, + "type": 1, "atoms": [ - 4, + 2, 3 ] }, { "type": 1, "atoms": [ - 3, - 1 + 1, + 2 ] }, { - "type": 2, + "type": 1, "atoms": [ - 1, - 2 + 0, + 1 ] }, { "type": 1, "atoms": [ - 2, + 4, 0 ] } - ] + ], + "stereoFlagPosition": { + "x": 11.698545015401995, + "y": 5.699526089251999, + "z": 0 + } }, - "mol2": { + "mol3": { "type": "molecule", "atoms": [ { "label": "C", "location": [ - 7.300000667572022, - 2.399999856948853, - 0.0 + 16.989057225189878, + -10.343893509562417, + 0 ] }, { "label": "C", "location": [ - 8.90000057220459, - 2.399999856948853, - 0.0 + 20.390345588283704, + -13.675473910748003, + 0 ] }, { "label": "C", "location": [ - 7.300000667572022, - 0.7999999523162842, - 0.0 + 16.884427173799626, + -9.885478977041746, + 0 ] }, { "label": "C", "location": [ - 8.90000057220459, - 0.7999999523162842, - 0.0 + 16.22568676464333, + -10.711513317274033, + 0 + ] + }, + { + "label": "C", + "location": [ + 15.932519822393193, + -10.343893509562417, + 0 + ] + }, + { + "label": "C", + "location": [ + 16.037149873783445, + -9.88547911717328, + 0 + ] + }, + { + "label": "C", + "location": [ + 16.460788243528466, + -9.681465468997072, + 0 ] } ], @@ -260,8 +336,15 @@ { "type": 1, "atoms": [ - 0, - 1 + 4, + 5 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 4 ] }, { @@ -274,8 +357,8 @@ { "type": 1, "atoms": [ - 3, - 2 + 0, + 1 ] }, { @@ -284,34 +367,69 @@ 2, 0 ] + }, + { + "type": 1, + "atoms": [ + 6, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 5, + 6 + ] } - ] + ], + "stereoFlagPosition": { + "x": 20.390345588283704, + "y": 8.681465468997072, + "z": 0 + } }, - "mol3": { + "mol4": { "type": "molecule", "atoms": [ { "label": "C", "location": [ - 4.700000762939453, - 0.6928203105926514, - 0.0 + 4.922805764773451, + -11.032813366517814, + 0 + ] + }, + { + "label": "C", + "location": [ + 4.7775048475223825, + -11.480003363085707, + 0 + ] + }, + { + "label": "C", + "location": [ + 4.1620006922379895, + -11.032813296452048, + 0 ] }, { "label": "C", "location": [ - 6.3000006675720219, - 0.6928203105926514, - 0.0 + 4.307301469357522, + -11.480003293019937, + 0 ] }, { "label": "C", "location": [ - 5.500000953674316, - -0.6928203105926514, - 0.0 + 4.5424032285057185, + -10.75643474268573, + 0 ] } ], @@ -319,24 +437,43 @@ { "type": 1, "atoms": [ - 0, - 1 + 2, + 4 + ] + }, + { + "type": 2, + "atoms": [ + 3, + 2 ] }, { "type": 1, "atoms": [ 1, - 2 + 3 + ] + }, + { + "type": 2, + "atoms": [ + 0, + 1 ] }, { "type": 1, "atoms": [ - 2, + 4, 0 ] } - ] + ], + "stereoFlagPosition": { + "x": 4.922805764773451, + "y": 9.75643474268573, + "z": 0 + } } } \ No newline at end of file diff --git a/data/molecules/basic/before_layout.ket b/data/molecules/basic/before_layout.ket index 0f73e5bb31..5ad4724aa4 100644 --- a/data/molecules/basic/before_layout.ket +++ b/data/molecules/basic/before_layout.ket @@ -13,19 +13,25 @@ { "$ref": "mol3" }, + { + "$ref": "mol4" + }, + { + "$ref": "mol5" + }, { "type": "arrow", "data": { "mode": "open-angle", "pos": [ { - "x": 5.965322145954656, - "y": -7.517628828886863, + "x": 16.845176095635402, + "y": -8.235351892147756, "z": 0 }, { - "x": 11.782682829472716, - "y": -7.517628828886863, + "x": 21.808140035059925, + "y": -8.235351892147756, "z": 0 } ] @@ -34,8 +40,17 @@ { "type": "plus", "location": [ - -1.3416666666666661, - -4.189583333333333, + 13.515832882807784, + -8.235351892147756, + 0 + ], + "prop": {} + }, + { + "type": "plus", + "location": [ + 24.547483999541235, + -8.235351892147756, 0 ], "prop": {} @@ -50,48 +65,89 @@ { "label": "C", "location": [ - 1.1359066531479756, - -3.8202957725148625, + 18.029699695931537, + -6.8693265016022425, 0 ] }, { "label": "C", "location": [ - 1.1359066531479756, - -4.156146728865808, + 17.529699619512307, + -7.735351890234323, 0 ] }, { "label": "C", "location": [ - 1.4267535813478944, - -4.324072207041281, + 18.52969977235077, + -7.735351741222724, + 0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 0 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 2 + ] + } + ], + "stereoFlagPosition": { + "x": 18.52969977235077, + "y": 5.8693265016022425, + "z": 0 + } + }, + "mol1": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 23.15585394590758, + -7.528245064367809, 0 ] }, { "label": "C", "location": [ - 3.505980621868369, - -6.154430610238073, + 22.448746820104436, + -8.235351892147756, 0 ] }, { "label": "C", "location": [ - 1.7176005095478133, - -3.8202957725148625, + 23.15585394590758, + -8.942458719927703, 0 ] }, { "label": "C", "location": [ - 1.4267535813478944, - -3.6523702943393896, + 23.86296047566433, + -8.235351892147756, 0 ] } @@ -100,7 +156,7 @@ { "type": 1, "atoms": [ - 5, + 1, 0 ] }, @@ -108,15 +164,81 @@ "type": 1, "atoms": [ 0, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 2, 1 ] }, { "type": 1, "atoms": [ - 1, + 3, 2 ] + } + ], + "stereoFlagPosition": { + "x": 23.86296047566433, + "y": 6.528245064367809, + "z": 0 + } + }, + "mol2": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 11.680030171907351, + -7.46593102129119, + 0 + ] + }, + { + "label": "C", + "location": [ + 10.87101319385707, + -8.053716214976511, + 0 + ] + }, + { + "label": "C", + "location": [ + 11.180030281752616, + -9.004772763004324, + 0 + ] + }, + { + "label": "C", + "location": [ + 12.180030322832383, + -9.004772613992724, + 0 + ] + }, + { + "label": "C", + "location": [ + 12.48904714995763, + -8.053716065964911, + 0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 3, + 4 + ] }, { "type": 1, @@ -128,64 +250,87 @@ { "type": 1, "atoms": [ - 3, - 4 + 1, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 0, + 1 ] }, { "type": 1, "atoms": [ 4, - 5 + 0 ] } ], "stereoFlagPosition": { - "x": 3.505980621868369, - "y": 2.6523702943393896, + "x": 12.48904714995763, + "y": 6.46593102129119, "z": 0 } }, - "mol1": { + "mol3": { "type": "molecule", "atoms": [ { "label": "C", "location": [ - 15.712199416467719, - -5.7104463055391745, + 26.355497760826857, + -7.140030285908568, + 0 + ] + }, + { + "label": "C", + "location": [ + 25.454528332621855, + -7.57391421379215, + 0 + ] + }, + { + "label": "C", + "location": [ + 27.25646599693907, + -7.573913915768951, 0 ] }, { "label": "C", "location": [ - 15.880252549240165, - -6.227680237586208, + 25.232007523418137, + -8.54884204748057, 0 ] }, { "label": "C", "location": [ - 17.76409334685203, - -3.99556938976193, + 25.85549708836123, + -9.330673498386945, 0 ] }, { "label": "C", "location": [ - 15.54414628369527, - -6.227680237586208, + 26.855497241199693, + -9.330673200363746, 0 ] }, { "label": "C", "location": [ - 15.440255837015346, - -5.909891763513513, + 27.478986806142785, + -8.54884204748057, 0 ] } @@ -194,77 +339,99 @@ { "type": 1, "atoms": [ - 0, + 4, + 5 + ] + }, + { + "type": 1, + "atoms": [ + 3, 4 ] }, { - "type": 2, + "type": 1, "atoms": [ - 4, + 1, 3 ] }, { "type": 1, "atoms": [ - 3, + 0, 1 ] }, { - "type": 2, + "type": 1, "atoms": [ - 1, + 2, + 0 + ] + }, + { + "type": 1, + "atoms": [ + 6, 2 ] }, { "type": 1, "atoms": [ - 2, - 0 + 5, + 6 ] } ], "stereoFlagPosition": { - "x": 17.76409334685203, - "y": 2.99556938976193, + "x": 27.478986806142785, + "y": 6.140030285908568, "z": 0 } }, - "mol2": { + "mol4": { "type": "molecule", "atoms": [ { "label": "C", "location": [ - 11.232207454738976, - -1.472548743464719, + 15.351635519202418, + -7.46593102129119, 0 ] }, { "label": "C", "location": [ - 11.20350411466491, - 2.8475487434647198, + 14.542618466646339, + -8.053716214976511, 0 ] }, { "label": "C", "location": [ - 7.520294802067823, - -1.459637098341615, + 15.851635595621651, + -9.004772613992724, 0 ] }, { "label": "C", "location": [ - 7.492792545261021, - 2.847548743464719, + 14.851635442783184, + -9.004772763004324, + 0 + ] + }, + { + "label": "C", + "location": [ + 16.160652571758497, + -8.053716065964911, 0 ] } @@ -273,8 +440,15 @@ { "type": 1, "atoms": [ - 0, - 1 + 2, + 4 + ] + }, + { + "type": 2, + "atoms": [ + 3, + 2 ] }, { @@ -285,50 +459,58 @@ ] }, { - "type": 1, + "type": 2, "atoms": [ - 3, - 2 + 0, + 1 ] }, { "type": 1, "atoms": [ - 2, + 4, 0 ] } ], "stereoFlagPosition": { - "x": 11.232207454738976, - "y": -3.8475487434647198, + "x": 16.160652571758497, + "y": 6.46593102129119, "z": 0 } }, - "mol3": { + "mol5": { "type": "molecule", "atoms": [ { "label": "C", "location": [ - -10.154792452302736, - -7.965803748854739, + 18.501583217864745, + -6.370885129301106, 0 ] }, { "label": "C", "location": [ - -3.5910408810305956, - -5.903303748854738, + 18.497879877790677, + -5.3757876423716695, 0 ] }, { "label": "C", "location": [ - -4.154116478617981, - 4.680387082188072, + 17.48967056519359, + -6.357973484178003, + 0 + ] + }, + { + "label": "C", + "location": [ + 17.48716830838679, + -5.3757876423716695, 0 ] } @@ -345,6 +527,13 @@ "type": 1, "atoms": [ 1, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 3, 2 ] },