ketcher-react 2.9.0-rc.2 → 2.9.0-rc.4
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/index.js +226 -192
- package/dist/index.js.map +1 -1
- package/dist/index.modern.js +227 -193
- package/dist/index.modern.js.map +1 -1
- package/dist/script/editor/Editor.d.ts +4 -1
- package/dist/script/editor/tool/atom.d.ts +1 -1
- package/dist/script/ui/state/editor/index.d.ts +1 -0
- package/dist/script/ui/state/modal/atoms.d.ts +3 -3
- package/dist/script/ui/views/modal/components/document/Open/Open.container.d.ts +1 -1
- package/dist/script/ui/views/modal/components/document/Open/Open.d.ts +1 -0
- package/dist/script/ui/views/modal/components/document/Save/Save.d.ts +1 -1
- package/dist/script/ui/views/modal/components/meta/Settings/fieldGroups.d.ts +1 -0
- package/package.json +1 -1
package/dist/index.modern.js
CHANGED
|
@@ -24,7 +24,7 @@ import _asyncToGenerator from '@babel/runtime/helpers/asyncToGenerator';
|
|
|
24
24
|
import _regeneratorRuntime from '@babel/runtime/regenerator';
|
|
25
25
|
import _classCallCheck from '@babel/runtime/helpers/classCallCheck';
|
|
26
26
|
import _createClass from '@babel/runtime/helpers/createClass';
|
|
27
|
-
import { KetSerializer, MolSerializer, Ketcher, FormatterFactory, StereLabelStyleType, StereoColoringType, Bond as Bond$2, Elements, AtomList, StereoLabel, isAttachmentBond, findStereoAtoms, RxnArrowMode, SimpleObjectMode, SGroup as SGroup$1, Pile, getStereoAtomsMap, identifyStructFormat, SupportedFormat, ChemicalMimeType, SdfSerializer, Render, FunctionalGroup, FunctionalGroupsProvider, SaltsAndSolventsProvider, KetcherAsyncEvents, ElementColor, fromAtomsAttrs, fracAngle, Vec2, Action, fromSgroupDeletion, fromFragmentDeletion, fromAtomAddition, fromBondAddition, Atom as Atom$2, fromOneBondDeletion, bondChangingAction, fromBondsAttrs, fromChain, getItemsToFuse, getHoverToFuse, fromItemsFuse, fromStereoFlagUpdate, Scale, checkOverlapping, fromSeveralSgroupAddition, SgContexts, fromSgroupAction, mergeMapOfItemsToSet, setExpandSGroup, fromSimpleObjectResizing, fromArrowResizing, fromMultipleMove, fromTextDeletion, fromTextUpdating, fromOneAtomDeletion, fromArrowDeletion, fromPlusDeletion, fromSimpleObjectDeletion, fromPaste, fromTemplateOnAtom, RGroup as RGroup$2, fromRGroupFragment, fromUpdateIfThen, fromRGroupAttrs, fromArrowAddition, fromPlusAddition, fromRotate, fromFlip, fromBondAlign, fromSimpleObjectAddition, fromTemplateOnBondAction, fromTemplateOnCanvas, fromTextCreation, formatProperties, Fragment as Fragment$1, OperationType, fromHighlightCreate, fromHighlightClear, fromNewCanvas, Struct, fromDescriptorsAlign, getPropertiesByFormat, StereoFlag, getPropertiesByImgFormat, b64toBlob, Generics, TextCommand } from 'ketcher-core';
|
|
27
|
+
import { KetSerializer, MolSerializer, Ketcher, FormatterFactory, StereLabelStyleType, StereoColoringType, Bond as Bond$2, Elements, AtomList, StereoLabel, isAttachmentBond, findStereoAtoms, RxnArrowMode, SimpleObjectMode, SGroup as SGroup$1, Pile, getStereoAtomsMap, identifyStructFormat, SupportedFormat, ChemicalMimeType, SdfSerializer, Render, FunctionalGroup, FunctionalGroupsProvider, SaltsAndSolventsProvider, KetcherAsyncEvents, ElementColor, fromAtomsAttrs, fracAngle, Vec2, Action, fromSgroupDeletion, fromFragmentDeletion, fromAtomAddition, fromBondAddition, Atom as Atom$2, fromOneBondDeletion, bondChangingAction, fromBondsAttrs, fromChain, getItemsToFuse, getHoverToFuse, fromItemsFuse, fromStereoFlagUpdate, Scale, checkOverlapping, fromSeveralSgroupAddition, SgContexts, fromSgroupAction, mergeMapOfItemsToSet, setExpandSGroup, fromSimpleObjectResizing, fromArrowResizing, fromMultipleMove, fromTextDeletion, fromTextUpdating, fromOneAtomDeletion, fromArrowDeletion, fromPlusDeletion, fromSimpleObjectDeletion, fromPaste, fromTemplateOnAtom, RGroup as RGroup$2, fromRGroupFragment, fromUpdateIfThen, fromRGroupAttrs, fromArrowAddition, fromPlusAddition, fromRotate, fromFlip, fromBondAlign, fromSimpleObjectAddition, fromTemplateOnBondAction, fromTemplateOnCanvas, fromTextCreation, formatProperties, Fragment as Fragment$1, OperationType, fromHighlightCreate, fromHighlightClear, fromNewCanvas, Struct, fromDescriptorsAlign, getPropertiesByFormat, StereoFlag, getPropertiesByImgFormat, b64toBlob, Generics, TextCommand, DefaultStructServiceOptions } from 'ketcher-core';
|
|
28
28
|
import * as React from 'react';
|
|
29
29
|
import React__default, { createRef, Component, useState, useEffect, useRef, useMemo, createElement, forwardRef, useCallback, useLayoutEffect, Fragment as Fragment$2, PureComponent } from 'react';
|
|
30
30
|
import _objectWithoutProperties from '@babel/runtime/helpers/objectWithoutProperties';
|
|
@@ -399,8 +399,8 @@ function exec(action) {
|
|
|
399
399
|
return enabled;
|
|
400
400
|
}
|
|
401
401
|
|
|
402
|
-
function ownKeys$
|
|
403
|
-
function _objectSpread$
|
|
402
|
+
function ownKeys$1g(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
403
|
+
function _objectSpread$1g(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$1g(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1g(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
404
404
|
var editor = {
|
|
405
405
|
resetToSelect: {
|
|
406
406
|
title: 'Reset to Select Tool',
|
|
@@ -483,6 +483,12 @@ var render = {
|
|
|
483
483
|
type: 'string',
|
|
484
484
|
"default": 'Mixed'
|
|
485
485
|
},
|
|
486
|
+
ignoreChiralFlag: {
|
|
487
|
+
title: 'Ignore the chiral flag',
|
|
488
|
+
type: 'boolean',
|
|
489
|
+
description: 'slider',
|
|
490
|
+
"default": false
|
|
491
|
+
},
|
|
486
492
|
orFlagLabel: {
|
|
487
493
|
title: 'Text of OR flag',
|
|
488
494
|
type: 'string',
|
|
@@ -648,7 +654,7 @@ var optionsSchema = {
|
|
|
648
654
|
title: 'Settings',
|
|
649
655
|
type: 'object',
|
|
650
656
|
required: [],
|
|
651
|
-
properties: _objectSpread$
|
|
657
|
+
properties: _objectSpread$1g(_objectSpread$1g(_objectSpread$1g(_objectSpread$1g(_objectSpread$1g({}, editor), render), server), debug), miew)
|
|
652
658
|
};
|
|
653
659
|
function getDefaultOptions() {
|
|
654
660
|
if (!optionsSchema.properties) return {};
|
|
@@ -709,8 +715,8 @@ var storage = {
|
|
|
709
715
|
}
|
|
710
716
|
};
|
|
711
717
|
|
|
712
|
-
function ownKeys$
|
|
713
|
-
function _objectSpread$
|
|
718
|
+
function ownKeys$1f(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
719
|
+
function _objectSpread$1f(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$1f(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1f(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
714
720
|
var initOptionsState = {
|
|
715
721
|
app: {
|
|
716
722
|
server: false,
|
|
@@ -807,27 +813,27 @@ function optionsReducer() {
|
|
|
807
813
|
var action = arguments.length > 1 ? arguments[1] : undefined;
|
|
808
814
|
var type = action.type,
|
|
809
815
|
data = action.data;
|
|
810
|
-
if (type === 'APP_OPTIONS') return _objectSpread$
|
|
811
|
-
app: _objectSpread$
|
|
816
|
+
if (type === 'APP_OPTIONS') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
|
|
817
|
+
app: _objectSpread$1f(_objectSpread$1f({}, state.app), data)
|
|
812
818
|
});
|
|
813
|
-
if (type === 'SAVE_SETTINGS') return _objectSpread$
|
|
819
|
+
if (type === 'SAVE_SETTINGS') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
|
|
814
820
|
settings: data
|
|
815
821
|
});
|
|
816
|
-
if (type === 'SAVE_CHECK_OPTS') return _objectSpread$
|
|
822
|
+
if (type === 'SAVE_CHECK_OPTS') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
|
|
817
823
|
check: data
|
|
818
824
|
});
|
|
819
|
-
if (type === 'CHANGE_ANALYSE') return _objectSpread$
|
|
820
|
-
analyse: _objectSpread$
|
|
825
|
+
if (type === 'CHANGE_ANALYSE') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
|
|
826
|
+
analyse: _objectSpread$1f(_objectSpread$1f(_objectSpread$1f({}, state.analyse), data), {}, {
|
|
821
827
|
loading: false
|
|
822
828
|
})
|
|
823
829
|
});
|
|
824
|
-
if (type === 'ANALYSE_LOADING') return _objectSpread$
|
|
825
|
-
analyse: _objectSpread$
|
|
830
|
+
if (type === 'ANALYSE_LOADING') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
|
|
831
|
+
analyse: _objectSpread$1f(_objectSpread$1f({}, state.analyse), {}, {
|
|
826
832
|
loading: true
|
|
827
833
|
})
|
|
828
834
|
});
|
|
829
|
-
if (recognizeActions.includes(type)) return _objectSpread$
|
|
830
|
-
recognize: _objectSpread$
|
|
835
|
+
if (recognizeActions.includes(type)) return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
|
|
836
|
+
recognize: _objectSpread$1f(_objectSpread$1f({}, state.recognize), data)
|
|
831
837
|
});
|
|
832
838
|
return state;
|
|
833
839
|
}
|
|
@@ -1131,8 +1137,8 @@ function getSdataDefault() {
|
|
|
1131
1137
|
return schema[context][fieldName] ? schema[context][fieldName].properties.fieldValue["default"] : '';
|
|
1132
1138
|
}
|
|
1133
1139
|
|
|
1134
|
-
function ownKeys$
|
|
1135
|
-
function _objectSpread$
|
|
1140
|
+
function ownKeys$1e(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
1141
|
+
function _objectSpread$1e(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$1e(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1e(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
1136
1142
|
var initSdata = function initSdata(schema) {
|
|
1137
1143
|
var isCustomShema = schema.key === 'Custom';
|
|
1138
1144
|
var context = isCustomShema ? getSdataDefault(sdataCustomSchema, 'context') : getSdataDefault(sdataSchema);
|
|
@@ -1153,7 +1159,7 @@ var initSdata = function initSdata(schema) {
|
|
|
1153
1159
|
};
|
|
1154
1160
|
function sdataReducer(state, action) {
|
|
1155
1161
|
if (action.data.result.init) {
|
|
1156
|
-
return correctErrors(_objectSpread$
|
|
1162
|
+
return correctErrors(_objectSpread$1e(_objectSpread$1e({}, state), {}, {
|
|
1157
1163
|
result: Object.assign({}, state.result, action.data.result)
|
|
1158
1164
|
}), action.data);
|
|
1159
1165
|
}
|
|
@@ -1161,7 +1167,7 @@ function sdataReducer(state, action) {
|
|
|
1161
1167
|
var actionFieldName = action.data.result.fieldName;
|
|
1162
1168
|
var newstate = null;
|
|
1163
1169
|
if (actionContext !== state.result.context) newstate = onContextChange(state, action.data.result);else if (actionFieldName !== state.result.fieldName) newstate = onFieldNameChange(state, action.data.result);
|
|
1164
|
-
newstate = newstate || _objectSpread$
|
|
1170
|
+
newstate = newstate || _objectSpread$1e(_objectSpread$1e({}, state), {}, {
|
|
1165
1171
|
result: Object.assign({}, state.result, action.data.result)
|
|
1166
1172
|
});
|
|
1167
1173
|
return correctErrors(newstate, action.data);
|
|
@@ -1185,7 +1191,7 @@ var onContextChange = function onContextChange(state, payload) {
|
|
|
1185
1191
|
var fValue = fieldValue;
|
|
1186
1192
|
if (fValue === state.result.fieldValue) fValue = getSdataDefault(sdataCustomSchema, 'fieldValue');
|
|
1187
1193
|
return {
|
|
1188
|
-
result: _objectSpread$
|
|
1194
|
+
result: _objectSpread$1e(_objectSpread$1e({}, payload), {}, {
|
|
1189
1195
|
context: context,
|
|
1190
1196
|
fieldName: fieldName,
|
|
1191
1197
|
fieldValue: fValue
|
|
@@ -1199,7 +1205,7 @@ var onFieldNameChange = function onFieldNameChange(state, payload) {
|
|
|
1199
1205
|
if (sdataSchema[context][fieldName]) fieldValue = getSdataDefault(sdataSchema, context, fieldName);
|
|
1200
1206
|
if (fieldValue === state.result.fieldValue && sdataSchema[context][state.result.fieldName]) fieldValue = '';
|
|
1201
1207
|
return {
|
|
1202
|
-
result: _objectSpread$
|
|
1208
|
+
result: _objectSpread$1e(_objectSpread$1e({}, payload), {}, {
|
|
1203
1209
|
fieldName: fieldName,
|
|
1204
1210
|
fieldValue: fieldValue
|
|
1205
1211
|
})
|
|
@@ -1332,8 +1338,8 @@ function formReducer(state, action) {
|
|
|
1332
1338
|
var INDIGO_VERIFICATION = 'INDIGO_VERIFICATION';
|
|
1333
1339
|
var ANALYZING_FILE = 'ANALYZING_FILE';
|
|
1334
1340
|
|
|
1335
|
-
function ownKeys$
|
|
1336
|
-
function _objectSpread$
|
|
1341
|
+
function ownKeys$1d(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
1342
|
+
function _objectSpread$1d(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$1d(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1d(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
1337
1343
|
function indigoVerification(data) {
|
|
1338
1344
|
return {
|
|
1339
1345
|
type: INDIGO_VERIFICATION,
|
|
@@ -1358,13 +1364,13 @@ function requestReducer () {
|
|
|
1358
1364
|
switch (type) {
|
|
1359
1365
|
case INDIGO_VERIFICATION:
|
|
1360
1366
|
{
|
|
1361
|
-
return _objectSpread$
|
|
1367
|
+
return _objectSpread$1d(_objectSpread$1d({}, state), {}, {
|
|
1362
1368
|
indigoVerification: data
|
|
1363
1369
|
});
|
|
1364
1370
|
}
|
|
1365
1371
|
case ANALYZING_FILE:
|
|
1366
1372
|
{
|
|
1367
|
-
return _objectSpread$
|
|
1373
|
+
return _objectSpread$1d(_objectSpread$1d({}, state), {}, {
|
|
1368
1374
|
isAnalyzingFile: data
|
|
1369
1375
|
});
|
|
1370
1376
|
}
|
|
@@ -1380,8 +1386,8 @@ var supportedSGroupTypes = {
|
|
|
1380
1386
|
DAT: 'DAT'
|
|
1381
1387
|
};
|
|
1382
1388
|
|
|
1383
|
-
function ownKeys$
|
|
1384
|
-
function _objectSpread$
|
|
1389
|
+
function ownKeys$1c(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
1390
|
+
function _objectSpread$1c(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$1c(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1c(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
1385
1391
|
var atom = {
|
|
1386
1392
|
title: 'Atom',
|
|
1387
1393
|
type: 'object',
|
|
@@ -1533,7 +1539,7 @@ var sgroup = {
|
|
|
1533
1539
|
title: 'SGroup',
|
|
1534
1540
|
type: 'object',
|
|
1535
1541
|
required: ['type'],
|
|
1536
|
-
oneOf: [_objectSpread$
|
|
1542
|
+
oneOf: [_objectSpread$1c({}, sdataCustomSchema), {
|
|
1537
1543
|
key: 'MUL',
|
|
1538
1544
|
title: 'Multiple group',
|
|
1539
1545
|
type: 'object',
|
|
@@ -1629,12 +1635,12 @@ var attachSchema = {
|
|
|
1629
1635
|
};
|
|
1630
1636
|
|
|
1631
1637
|
var _excluded$D = ["type", "radiobuttons"];
|
|
1632
|
-
function ownKeys$
|
|
1633
|
-
function _objectSpread$
|
|
1638
|
+
function ownKeys$1b(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
1639
|
+
function _objectSpread$1b(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$1b(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1b(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
1634
1640
|
var DefaultStereoGroupNumber = 1;
|
|
1635
1641
|
function fromElement(selem) {
|
|
1636
1642
|
if (selem.label === 'R#') {
|
|
1637
|
-
return _objectSpread$
|
|
1643
|
+
return _objectSpread$1b({
|
|
1638
1644
|
type: 'rlabel',
|
|
1639
1645
|
values: fromRlabel(selem.rglabel)
|
|
1640
1646
|
}, selem);
|
|
@@ -1794,7 +1800,7 @@ function fromBond(sbond) {
|
|
|
1794
1800
|
};
|
|
1795
1801
|
}
|
|
1796
1802
|
function toBond(bond) {
|
|
1797
|
-
return _objectSpread$
|
|
1803
|
+
return _objectSpread$1b({
|
|
1798
1804
|
topology: bond.topology,
|
|
1799
1805
|
reactingCenterStatus: bond.center
|
|
1800
1806
|
}, toBondType(bond.type));
|
|
@@ -1889,7 +1895,7 @@ function toSgroup(sgroup) {
|
|
|
1889
1895
|
var type = sgroup.type,
|
|
1890
1896
|
radiobuttons = sgroup.radiobuttons,
|
|
1891
1897
|
props = _objectWithoutProperties(sgroup, _excluded$D);
|
|
1892
|
-
var attrs = _objectSpread$
|
|
1898
|
+
var attrs = _objectSpread$1b({}, props);
|
|
1893
1899
|
var absolute = 'absolute';
|
|
1894
1900
|
var attached = 'attached';
|
|
1895
1901
|
switch (radiobuttons) {
|
|
@@ -2471,8 +2477,8 @@ var tools$1 = typeSchema$1["enum"].reduce(function (res, type, i) {
|
|
|
2471
2477
|
var KETCHER_INIT_EVENT_NAME = 'ketcher-init';
|
|
2472
2478
|
var KETCHER_SAVED_SETTINGS_KEY = 'ketcher_editor_saved_settings';
|
|
2473
2479
|
|
|
2474
|
-
function ownKeys$
|
|
2475
|
-
function _objectSpread$
|
|
2480
|
+
function ownKeys$1a(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
2481
|
+
function _objectSpread$1a(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$1a(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1a(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
2476
2482
|
var SettingsManager = function () {
|
|
2477
2483
|
function SettingsManager() {
|
|
2478
2484
|
_classCallCheck(this, SettingsManager);
|
|
@@ -2503,7 +2509,7 @@ var SettingsManager = function () {
|
|
|
2503
2509
|
},
|
|
2504
2510
|
set: function set(selectionTool) {
|
|
2505
2511
|
var settings = this.getSettings();
|
|
2506
|
-
this.saveSettings(_objectSpread$
|
|
2512
|
+
this.saveSettings(_objectSpread$1a(_objectSpread$1a({}, settings), {}, {
|
|
2507
2513
|
selectionTool: selectionTool
|
|
2508
2514
|
}));
|
|
2509
2515
|
}
|
|
@@ -2512,8 +2518,8 @@ var SettingsManager = function () {
|
|
|
2512
2518
|
}();
|
|
2513
2519
|
|
|
2514
2520
|
var _excluded$C = ["rescale", "fragment"];
|
|
2515
|
-
function ownKeys$
|
|
2516
|
-
function _objectSpread$
|
|
2521
|
+
function ownKeys$19(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
2522
|
+
function _objectSpread$19(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$19(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$19(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
2517
2523
|
function onAction(action) {
|
|
2518
2524
|
if (action && action.dialog) {
|
|
2519
2525
|
return {
|
|
@@ -2563,8 +2569,9 @@ function load(struct, options) {
|
|
|
2563
2569
|
server = state.server;
|
|
2564
2570
|
errorHandler = editor.errorHandler;
|
|
2565
2571
|
options = options || {};
|
|
2566
|
-
options = _objectSpread$
|
|
2567
|
-
'dearomatize-on-load': editor.options()['dearomatize-on-load']
|
|
2572
|
+
options = _objectSpread$19(_objectSpread$19({}, options), {}, {
|
|
2573
|
+
'dearomatize-on-load': editor.options()['dearomatize-on-load'],
|
|
2574
|
+
ignoreChiralFlag: editor.options().ignoreChiralFlag
|
|
2568
2575
|
});
|
|
2569
2576
|
dispatch(setAnalyzingFile(true));
|
|
2570
2577
|
_context.prev = 7;
|
|
@@ -2949,7 +2956,7 @@ var templates = templates$1.reduce(function (res, struct, i) {
|
|
|
2949
2956
|
var zoomList = [0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1, 1.1, 1.2, 1.3, 1.4, 1.5, 1.7, 2, 2.5, 3, 3.5, 4];
|
|
2950
2957
|
var zoom = {
|
|
2951
2958
|
zoom: {
|
|
2952
|
-
shortcut: ['
|
|
2959
|
+
shortcut: ['Mod+Shift+0'],
|
|
2953
2960
|
selected: function selected(editor) {
|
|
2954
2961
|
return editor.zoom();
|
|
2955
2962
|
},
|
|
@@ -3003,7 +3010,7 @@ var zoom = {
|
|
|
3003
3010
|
|
|
3004
3011
|
var openHelpLink = function openHelpLink() {
|
|
3005
3012
|
var _window$open;
|
|
3006
|
-
return (_window$open = window.open("https://github.com/epam/ketcher/blob/".concat("v2.9.0-rc.
|
|
3013
|
+
return (_window$open = window.open("https://github.com/epam/ketcher/blob/".concat("v2.9.0-rc.4\n", "/documentation/help.md#ketcher-overview"))) === null || _window$open === void 0 ? void 0 : _window$open.focus();
|
|
3007
3014
|
};
|
|
3008
3015
|
var help = {
|
|
3009
3016
|
help: {
|
|
@@ -3064,9 +3071,9 @@ var fullscreen = {
|
|
|
3064
3071
|
}
|
|
3065
3072
|
};
|
|
3066
3073
|
|
|
3067
|
-
function ownKeys$
|
|
3068
|
-
function _objectSpread$
|
|
3069
|
-
var config = _objectSpread$
|
|
3074
|
+
function ownKeys$18(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
3075
|
+
function _objectSpread$18(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$18(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$18(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
3076
|
+
var config = _objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18({
|
|
3070
3077
|
clear: {
|
|
3071
3078
|
shortcut: 'Mod+Delete',
|
|
3072
3079
|
title: 'Clear Canvas',
|
|
@@ -6973,13 +6980,13 @@ function findIconByName(name) {
|
|
|
6973
6980
|
}
|
|
6974
6981
|
|
|
6975
6982
|
var _excluded$B = ["name"];
|
|
6976
|
-
function ownKeys$
|
|
6977
|
-
function _objectSpread$
|
|
6983
|
+
function ownKeys$17(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
6984
|
+
function _objectSpread$17(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$17(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$17(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
6978
6985
|
function Icon(_ref) {
|
|
6979
6986
|
var name = _ref.name,
|
|
6980
6987
|
props = _objectWithoutProperties(_ref, _excluded$B);
|
|
6981
6988
|
var Component = findIconByName(name);
|
|
6982
|
-
return jsx(Component, _objectSpread$
|
|
6989
|
+
return jsx(Component, _objectSpread$17({}, props));
|
|
6983
6990
|
}
|
|
6984
6991
|
|
|
6985
6992
|
var classes$M = {"button-common-styles":"ActionButton-module_button-common-styles__y-hng","scrollbar":"ActionButton-module_scrollbar__lD3MH","button":"ActionButton-module_button__nfoWQ","selected":"ActionButton-module_selected__kPCxA"};
|
|
@@ -7273,8 +7280,8 @@ function usePortalStyle(_ref) {
|
|
|
7273
7280
|
return [portalStyle];
|
|
7274
7281
|
}
|
|
7275
7282
|
|
|
7276
|
-
function ownKeys$
|
|
7277
|
-
function _objectSpread$
|
|
7283
|
+
function ownKeys$16(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
7284
|
+
function _objectSpread$16(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$16(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$16(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7278
7285
|
var ToolbarMultiToolItem = function ToolbarMultiToolItem(props) {
|
|
7279
7286
|
var id = props.id,
|
|
7280
7287
|
options = props.options,
|
|
@@ -7345,7 +7352,7 @@ var ToolbarMultiToolItem = function ToolbarMultiToolItem(props) {
|
|
|
7345
7352
|
return displayMultiToolItem ? jsxs("div", {
|
|
7346
7353
|
ref: ref,
|
|
7347
7354
|
className: classes$K.root,
|
|
7348
|
-
children: [jsx(ActionButton, _objectSpread$
|
|
7355
|
+
children: [jsx(ActionButton, _objectSpread$16(_objectSpread$16({}, actionButtonProps), {}, {
|
|
7349
7356
|
className: className,
|
|
7350
7357
|
name: currentId,
|
|
7351
7358
|
action: config[currentId],
|
|
@@ -7445,8 +7452,8 @@ var TemplatesList = function TemplatesList(props) {
|
|
|
7445
7452
|
var classes$J = {"button-common-styles":"BottomToolbar-module_button-common-styles__PbtE9","scrollbar":"BottomToolbar-module_scrollbar__i1f8P","group":"BottomToolbar-module_group__b-pGt","root":"BottomToolbar-module_root__kjkSm"};
|
|
7446
7453
|
|
|
7447
7454
|
var _excluded$A = ["className"];
|
|
7448
|
-
function ownKeys$
|
|
7449
|
-
function _objectSpread$
|
|
7455
|
+
function ownKeys$15(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
7456
|
+
function _objectSpread$15(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$15(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$15(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7450
7457
|
var Group$1 = function Group(_ref) {
|
|
7451
7458
|
var children = _ref.children,
|
|
7452
7459
|
className = _ref.className;
|
|
@@ -7472,7 +7479,7 @@ var BottomToolbar = function BottomToolbar(props) {
|
|
|
7472
7479
|
onAction: onAction
|
|
7473
7480
|
})
|
|
7474
7481
|
}), jsx(Group$1, {
|
|
7475
|
-
children: jsx(ToolbarGroupItem, _objectSpread$
|
|
7482
|
+
children: jsx(ToolbarGroupItem, _objectSpread$15({
|
|
7476
7483
|
id: "template-lib"
|
|
7477
7484
|
}, rest))
|
|
7478
7485
|
})]
|
|
@@ -7566,15 +7573,15 @@ function prefetchRender(tmpls, baseUrl, cacheEl) {
|
|
|
7566
7573
|
});
|
|
7567
7574
|
}
|
|
7568
7575
|
|
|
7569
|
-
function ownKeys$
|
|
7570
|
-
function _objectSpread$
|
|
7576
|
+
function ownKeys$14(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
7577
|
+
function _objectSpread$14(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$14(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$14(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7571
7578
|
function openDialog(dispatch, dialogName, props) {
|
|
7572
7579
|
return new Promise(function (resolve, reject) {
|
|
7573
7580
|
dispatch({
|
|
7574
7581
|
type: 'MODAL_OPEN',
|
|
7575
7582
|
data: {
|
|
7576
7583
|
name: dialogName,
|
|
7577
|
-
prop: _objectSpread$
|
|
7584
|
+
prop: _objectSpread$14(_objectSpread$14({}, props), {}, {
|
|
7578
7585
|
onResult: resolve,
|
|
7579
7586
|
onCancel: reject
|
|
7580
7587
|
})
|
|
@@ -7592,7 +7599,7 @@ function modalReducer() {
|
|
|
7592
7599
|
return null;
|
|
7593
7600
|
}
|
|
7594
7601
|
var formState = formReducer(state.form, action);
|
|
7595
|
-
return _objectSpread$
|
|
7602
|
+
return _objectSpread$14(_objectSpread$14({}, state), {}, {
|
|
7596
7603
|
form: formState
|
|
7597
7604
|
});
|
|
7598
7605
|
}
|
|
@@ -7610,8 +7617,8 @@ function modalReducer() {
|
|
|
7610
7617
|
}
|
|
7611
7618
|
}
|
|
7612
7619
|
|
|
7613
|
-
function ownKeys$
|
|
7614
|
-
function _objectSpread$
|
|
7620
|
+
function ownKeys$13(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
7621
|
+
function _objectSpread$13(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$13(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$13(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7615
7622
|
function selectTmpl(tmpl) {
|
|
7616
7623
|
return {
|
|
7617
7624
|
type: 'TMPL_SELECT',
|
|
@@ -7719,7 +7726,7 @@ function saveUserTmpl(struct) {
|
|
|
7719
7726
|
var name = _ref.name,
|
|
7720
7727
|
attach = _ref.attach;
|
|
7721
7728
|
tmpl.struct.name = name.trim();
|
|
7722
|
-
tmpl.props = _objectSpread$
|
|
7729
|
+
tmpl.props = _objectSpread$13(_objectSpread$13({}, attach), {}, {
|
|
7723
7730
|
group: 'User Templates'
|
|
7724
7731
|
});
|
|
7725
7732
|
var lib = getState().templates.lib.concat(tmpl);
|
|
@@ -7759,7 +7766,7 @@ function templatesReducer() {
|
|
|
7759
7766
|
if (tmplActions.includes(action.type)) return Object.assign({}, state, action.data);
|
|
7760
7767
|
if (attachActions.includes(action.type)) {
|
|
7761
7768
|
var attach = Object.assign({}, state.attach, action.data);
|
|
7762
|
-
return _objectSpread$
|
|
7769
|
+
return _objectSpread$13(_objectSpread$13({}, state), {}, {
|
|
7763
7770
|
attach: attach
|
|
7764
7771
|
});
|
|
7765
7772
|
}
|
|
@@ -7768,7 +7775,7 @@ function templatesReducer() {
|
|
|
7768
7775
|
var lib = currentState.lib.filter(function (value) {
|
|
7769
7776
|
return value !== action.data.tmpl;
|
|
7770
7777
|
});
|
|
7771
|
-
return _objectSpread$
|
|
7778
|
+
return _objectSpread$13(_objectSpread$13({}, currentState), {}, {
|
|
7772
7779
|
lib: lib
|
|
7773
7780
|
});
|
|
7774
7781
|
}
|
|
@@ -7776,8 +7783,8 @@ function templatesReducer() {
|
|
|
7776
7783
|
}
|
|
7777
7784
|
|
|
7778
7785
|
var _excluded$z = ["type", "action"];
|
|
7779
|
-
function ownKeys$
|
|
7780
|
-
function _objectSpread$
|
|
7786
|
+
function ownKeys$12(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
7787
|
+
function _objectSpread$12(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$12(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$12(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7781
7788
|
function execute(activeTool, _ref) {
|
|
7782
7789
|
var action = _ref.action,
|
|
7783
7790
|
editor = _ref.editor,
|
|
@@ -7834,7 +7841,7 @@ function actionStateReducer () {
|
|
|
7834
7841
|
action = savedSelectedTool || config['select-rectangle'].action;
|
|
7835
7842
|
}
|
|
7836
7843
|
case 'ACTION':
|
|
7837
|
-
activeTool = execute(state && state.activeTool, _objectSpread$
|
|
7844
|
+
activeTool = execute(state && state.activeTool, _objectSpread$12(_objectSpread$12({}, params), {}, {
|
|
7838
7845
|
action: action
|
|
7839
7846
|
}));
|
|
7840
7847
|
if (activeTool.tool === 'select') {
|
|
@@ -7855,8 +7862,8 @@ function actionStateReducer () {
|
|
|
7855
7862
|
|
|
7856
7863
|
var templatesRawData$1 = "Ac\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 3.3951 -3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6785 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3951 -2.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 Ac\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBn\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 9.2471 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2471 -7.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2489 -9.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 7 2 1 0 0 0 0\n 6 7 2 0 0 0 0\n 5 6 1 0 0 0 0\n 4 5 2 0 0 0 0\n 3 4 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 Bn\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBoc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 Boc\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 12.6135 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3295 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7615 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 Bu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nBz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 9.1980 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1980 -7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -9.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1998 -9.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9143 -6.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 2 1 0 0 0 0\n 1 8 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 Bz\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCbz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 8.5563 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5563 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Cbz\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nC2H5\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 2.3125 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0285 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SMT 1 C2H5\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCCl3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 CCl3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 CF3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 1 0 0 0 0 0999 V2000\n -4.4500 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9500 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CN\nM SAL 1 2 1 2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Et\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 8.1962 -6.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2413 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2187 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1736 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2641 -6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 3 2 5 4\nM SMT 1 CO2Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4041 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9709 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 CO2H\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Me\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.4852 -6.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2023 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9195 -6.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7680 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 CO2Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCONH2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -7.8000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 4.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CONH2\nM SAL 1 3 1 2 3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Pr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 8.2161 -8.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2839 -7.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2611 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2386 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3068 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1935 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 1 6 2 0 0 0 0\n 4 3 1 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 4 3 2 5 6\nM SMT 1 CO2Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2tBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 12.5930 -8.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8080 -7.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1803 -8.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9825 -8.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1974 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7846 -8.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5697 -9.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 CO2tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCp\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5798 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8358 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6642 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9202 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 Cp\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCPh3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 15.9886 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9886 0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9909 1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9301 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5932 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3491 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4450 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7775 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0261 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0133 -0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8526 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0721 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4516 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6191 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4003 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 3 4 2 0 0 0 0\n 8 9 1 0 0 0 0\n 13 8 2 0 0 0 0\n 12 13 1 0 0 0 0\n 11 12 2 0 0 0 0\n 10 11 1 0 0 0 0\n 9 10 2 0 0 0 0\n 14 15 1 0 0 0 0\n 19 14 2 0 0 0 0\n 18 19 1 0 0 0 0\n 17 18 2 0 0 0 0\n 16 17 1 0 0 0 0\n 15 16 2 0 0 0 0\n 1 2 1 0 0 0 0\n 1 8 1 0 0 0 0\n 1 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SAL 1 4 16 17 18 19\nM SMT 1 CPh3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCy\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 1 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 Cy\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.3295 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nEt\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SMT 1 Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nFMOC\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 19 0 0 1 0 0 0 0 0999 V2000\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4141 2.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8814 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6313 3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6276 4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0985 3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5620 5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5583 6.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0911 6.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4105 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8740 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3412 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3449 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 1 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 1 1 0 0 0 0\n 8 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 13 9 1 0 0 0 0\n 6 14 1 0 0 0 0\n 14 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SMT 1 FMOC\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.5340 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9660 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 iBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nIndole\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 0 0 0 0 0999 V2000\n 6.0712 -7.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5571 -7.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0711 -8.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5715 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -7.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5732 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SMT 1 Indole\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 16.5000 -12.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7840 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2160 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 iPr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 1 1\nM SMT 1 Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMes\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 1 0 0 0 0 0999 V2000\n -0.1000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 4.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 6 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 Mes\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.4891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6876 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5143 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8607 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 Ms\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCO\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -9.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -9.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -9.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 NCO\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 7.0476 -8.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8750 -8.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7024 -8.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 NCS\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNHPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.5715 -5.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7479 -5.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3322 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5051 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0946 -5.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5086 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3338 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 2 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 NHPh\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -6.6000 4.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n -5.8500 5.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8500 3.1010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nM CHG 2 1 1 3 -1\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 NO2\nM SAL 1 3 1 2 3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOAc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -8.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4029 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OAc\nM SAL 1 4 1 2 3 4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OCF3\nM SAL 1 5 1 2 3 4 5\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -8.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -8.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 OCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 14.3514 -7.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6354 -8.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9194 -7.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 OEt\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.9934 -7.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2774 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SMT 1 OMe\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 14.3985 -7.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3985 -8.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6865 -8.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -8.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -7.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6847 -7.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 2 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 2 0 0 0 0\n 1 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 Ph\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPhCOOH\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 13.6014 -8.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -9.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 7 1 0 0 0 0\n 3 8 2 0 0 0 0\n 2 9 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SMT 1 PhCOOH\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPiv\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Piv\nM SAL 1 6 1 2 3 4 5 6\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 9.1697 -8.4569 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5847 -7.7424 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 8.3425 -8.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 PO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 7.8750 -3.5505 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 8.7022 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.8750 -2.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0478 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM CHG 2 2 -1 4 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 PO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO3H2\nM SAL 1 4 1 2 3 4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 9.6258 -5.7188 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 10.4530 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -4.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7945 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -6.5459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 3 2 -1 4 -1 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 PO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO4H2\nM SAL 1 5 1 2 3 4 5\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 12.9715 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4035 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nsBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 5.6730 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9564 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3895 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1061 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 sBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 4.9851 -6.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8125 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6399 -6.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 SCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.9189 -5.7696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3330 -5.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0918 -5.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 SO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2Cl\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.8345 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.6659 -7.9568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8345 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0074 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 SO2Cl\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO2H\nM SAL 1 3 1 2 3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 9.0313 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.8626 -7.9568 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.0313 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2042 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 SO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO3H\nM SAL 1 4 1 2 3 4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 7.6894 -6.2813 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 8.5166 -6.2813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.6894 -5.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8582 -6.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6894 -7.1085 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 2 2 -1 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 SO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO4H\nM SAL 1 5 1 2 3 4 5\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nster\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n17 20 0 0 0 0 0 0 0 0999 V2000\n 14.0708 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0708 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -12.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -12.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -11.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9385 -11.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -11.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4426 -12.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9292 -12.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4427 -11.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 4 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 1 0 0 0 0\n 13 12 1 0 0 0 0\n 14 13 1 0 0 0 0\n 9 14 1 0 0 0 0\n 15 14 1 0 0 0 0\n 16 15 1 0 0 0 0\n 17 16 1 0 0 0 0\n 13 17 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SMT 1 ster\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDMS\nM SAL 1 7 1 2 3 4 5 6 7\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDPS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 18 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 7 6 1 0 0 0 0\n 7 8 2 0 0 0 0\n 6 9 2 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 8 1 0 0 0 0\n 1 12 1 0 0 0 0\n 13 12 1 0 0 0 0\n 13 14 2 0 0 0 0\n 12 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDPS\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\ntBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6875 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9715 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4035 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\ntBu\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTf\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 10.9688 -5.2936 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 10.9688 -4.1127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 9.9456 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9688 -2.9313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9919 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1499 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7876 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 2 0 0 0 0\n 1 7 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 Tf\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TMS\nM SAL 1 4 1 2 3 4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTos\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 2 1 0 0 0 0\n 7 10 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SMT 1 Tos\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -9.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -8.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -7.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -7.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -8.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -6.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0768 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4232 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 2 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 1 9 2 0 0 0 0\n 1 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SMT 1 Ts\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n";
|
|
7857
7864
|
|
|
7858
|
-
function ownKeys$
|
|
7859
|
-
function _objectSpread$
|
|
7865
|
+
function ownKeys$11(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
7866
|
+
function _objectSpread$11(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$11(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$11(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7860
7867
|
var renderCache = new Map();
|
|
7861
7868
|
var RenderStruct = function () {
|
|
7862
7869
|
function RenderStruct() {
|
|
@@ -7890,7 +7897,7 @@ var RenderStruct = function () {
|
|
|
7890
7897
|
preparedStruct.initNeighbors();
|
|
7891
7898
|
preparedStruct.setImplicitHydrogen();
|
|
7892
7899
|
preparedStruct.markFragments();
|
|
7893
|
-
var rnd = new Render(el, _objectSpread$
|
|
7900
|
+
var rnd = new Render(el, _objectSpread$11({
|
|
7894
7901
|
autoScale: true
|
|
7895
7902
|
}, options));
|
|
7896
7903
|
rnd.setMolecule(preparedStruct);
|
|
@@ -8053,8 +8060,8 @@ function showFunctionalGroupsTooltip(editor) {
|
|
|
8053
8060
|
showTooltip(editor, infoPanelData);
|
|
8054
8061
|
}
|
|
8055
8062
|
|
|
8056
|
-
function ownKeys
|
|
8057
|
-
function _objectSpread
|
|
8063
|
+
function ownKeys$10(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8064
|
+
function _objectSpread$10(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$10(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$10(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8058
8065
|
var initialState$1 = {
|
|
8059
8066
|
lib: [],
|
|
8060
8067
|
functionalGroupInfo: null,
|
|
@@ -8067,9 +8074,9 @@ var functionalGroupsReducer = function functionalGroupsReducer() {
|
|
|
8067
8074
|
payload = _ref.payload;
|
|
8068
8075
|
switch (type) {
|
|
8069
8076
|
case 'FG_INIT':
|
|
8070
|
-
return _objectSpread
|
|
8077
|
+
return _objectSpread$10(_objectSpread$10({}, state), payload);
|
|
8071
8078
|
case 'FG_HIGHLIGHT':
|
|
8072
|
-
return _objectSpread
|
|
8079
|
+
return _objectSpread$10(_objectSpread$10({}, state), {}, {
|
|
8073
8080
|
functionalGroupInfo: payload
|
|
8074
8081
|
});
|
|
8075
8082
|
default:
|
|
@@ -8129,8 +8136,8 @@ function initFGTemplates() {
|
|
|
8129
8136
|
|
|
8130
8137
|
var templatesRawData = "acetic acid\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7848 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 acetic acid\nM END\n> <name>\nacetic acid\n\n> <abbreviation>\nacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\nacetic anhydride\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7848 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1123 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1124 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4114 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 acetic anhydride\nM END\n> <name>\nacetic anhydride\n\n> <abbreviation>\nacetic anhydride\n\n> <group>\nSalts and Solvents\n\n$$$$\nformic acid\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7848 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 formic acid\nM END\n> <name>\nformic acid\n\n> <abbreviation>\nformic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethane sulphonic acid\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 -0.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0143 0.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9857 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 methane sulphonic acid\nM END\n> <name>\nmethane sulphonic acid\n\n> <abbreviation>\nmethane sulphonic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\npropionic acid\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7848 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0838 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 propionic acid\nM END\n> <name>\npropionic acid\n\n> <abbreviation>\npropionic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2-propanediol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n -3.3587 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0597 -2.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0596 -1.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7606 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5384 -2.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 1,2-propanediol\nM END\n> <name>\n1,2-propanediol\n\n> <abbreviation>\n1,2-propanediol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,3-propanediol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 15.0779 -8.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3769 -9.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6759 -8.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9750 -9.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.2740 -8.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 1,3-propanediol\nM END\n> <name>\n1,3-propanediol\n\n> <abbreviation>\n1,3-propanediol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,4-butanediol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -0.3480 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9509 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8481 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1472 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 1,4-butanediol\nM END\n> <name>\n1,4-butanediol\n\n> <abbreviation>\n1,4-butanediol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1-butanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 1.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 1-butanol\nM END\n> <name>\n1-butanol\n\n> <abbreviation>\n1-butanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1-propanol\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 1-propanol\nM END\n> <name>\n1-propanol\n\n> <abbreviation>\n1-propanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-butanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1714 2.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 2-butanol\nM END\n> <name>\n2-butanol\n\n> <abbreviation>\n2-butanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-ethylhexanol\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n 10.7337 0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1355 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8365 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5375 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1355 1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4345 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2384 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4345 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9394 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 7 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 2-ethylhexanol\nM END\n> <name>\n2-ethylhexanol\n\n> <abbreviation>\n2-ethylhexanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nisopropanol\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1714 2.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 2-propanol\nM END\n> <name>\nisopropanol\n\n> <abbreviation>\n2-propanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-methoxyethanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 1.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 0.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 2-methoxyethanol\nM END\n> <name>\n2-methoxyethanol\n\n> <abbreviation>\n2-methoxyethanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-pentanol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -5.1971 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8980 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5991 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0009 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-pentanol\nM END\n> <name>\n2-pentanol\n\n> <abbreviation>\n2-pentanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nbenzyl alcohol\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\n 7 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 benzyl alcohol\nM END\n> <name>\nbenzyl alcohol\n\n> <abbreviation>\nbenzyl alcohol\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclohexanol\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 4.2990 2.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 cyclohexanol\nM END\n> <name>\ncyclohexanol\n\n> <abbreviation>\ncyclohexanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nethanol\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 ethyl alcohol\nM END\n> <name>\nethanol\n\n> <abbreviation>\nethyl alcohol\n\n> <group>\nSalts and Solvents\n\n$$$$\nethylene glycol\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7256 0.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 ethane-1,2-diol\nM END\n> <name>\nethylene glycol\n\n> <abbreviation>\nethane-1,2-diol\n\n> <group>\nSalts and Solvents\n\n$$$$\nglycerol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 0.9915 2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2906 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5896 2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5897 4.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8887 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1878 2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 glycerol\nM END\n> <name>\nglycerol\n\n> <abbreviation>\nglycerol\n\n> <group>\nSalts and Solvents\n\n$$$$\nisoamyl alcohol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 1.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 isoamyl alcohol\nM END\n> <name>\nisoamyl alcohol\n\n> <abbreviation>\nisoamyl alcohol\n\n> <group>\nSalts and Solvents\n\n$$$$\nisobutanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 2.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 isobutanol\nM END\n> <name>\nisobutanol\n\n> <abbreviation>\nisobutanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethanol\n -INDIGO-11302219142D\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 0.0709 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5710 0.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SMT 1 methyl alcohol\nM END\n> <name>\nmethanol\n\n> <abbreviation>\nmethyl alcohol\n\n> <group>\nSalts and Solvents\n\n$$$$\nt-butanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.0709 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5710 0.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4291 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0709 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0709 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 t-butanol\nM END\n> <name>\nt-butanol\n\n> <abbreviation>\nt-butanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nwater\n -INDIGO-11302219142D\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 1 1\nM SMT 1 water\nM END\n> <name>\nwater\n\n> <abbreviation>\nwater\n\n> <group>\nSalts and Solvents\n\n$$$$\ncarbon dioxide\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n -1.2000 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7000 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 carbon dioxide\nM END\n> <name>\ncarbon dioxide\n\n> <abbreviation>\ncarbon dioxide\n\n> <group>\nSalts and Solvents\n\n$$$$\nbenzene\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 benzene\nM END\n> <name>\nbenzene\n\n> <abbreviation>\nbenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\ncumene\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 4.2989 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 2 0 0 0 0\n 2 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 6 8 2 0 0 0 0\n 7 9 2 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 cumene\nM END\n> <name>\ncumene\n\n> <abbreviation>\ncumene\n\n> <group>\nSalts and Solvents\n\n$$$$\nmesitylene\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 1.2991 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 2 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 9 2 0 0 0 0\n 2 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 mesitylene\nM END\n> <name>\nmesitylene\n\n> <abbreviation>\nmesitylene\n\n> <group>\nSalts and Solvents\n\n$$$$\ntoluene\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 toluene\nM END\n> <name>\ntoluene\n\n> <abbreviation>\ntoluene\n\n> <group>\nSalts and Solvents\n\n$$$$\nn,n-dimethylaniline\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 4.2989 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 3 7 1 0 0 0 0\n 4 8 2 0 0 0 0\n 7 9 2 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 N,N-dimethylaniline\nM END\n> <name>\nn,n-dimethylaniline\n\n> <abbreviation>\nN,N-dimethylaniline\n\n> <group>\nSalts and Solvents\n\n$$$$\npyridine\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 pyridine\nM END\n> <name>\npyridine\n\n> <abbreviation>\npyridine\n\n> <group>\nSalts and Solvents\n\n$$$$\ntriethylamine\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2010 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 3 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 triethylamine\nM END\n> <name>\ntriethylamine\n\n> <abbreviation>\ntriethylamine\n\n> <group>\nSalts and Solvents\n\n$$$$\nacetonitrile\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0 0 0 0\n 1 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 acetonitrile\nM END\n> <name>\nacetonitrile\n\n> <abbreviation>\nacetonitrile\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl acetamide\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.7990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0980 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2009 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 dimethyl acetamide\nM END\n> <name>\ndimethyl acetamide\n\n> <abbreviation>\ndimethyl acetamide\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl formamide\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.7990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0980 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2009 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 DMF\nM END\n> <name>\ndimethyl formamide\n\n> <abbreviation>\nDMF\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl sulfoxide\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2010 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 DMSO\nM END\n> <name>\ndimethyl sulfoxide\n\n> <abbreviation>\nDMSO\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethylpropylene urea\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 3.4378 2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1388 1.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1387 -0.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8397 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4593 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4593 1.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7584 2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8397 2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8397 3.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\n 2 8 1 0 0 0 0\n 8 9 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 dimethylpropylene urea\nM END\n> <name>\ndimethylpropylene urea\n\n> <abbreviation>\ndimethylpropylene urea\n\n> <group>\nSalts and Solvents\n\n$$$$\nformamide\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.2485 -6.0342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5476 -5.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5476 -3.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8467 -6.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 formamide\nM END\n> <name>\nformamide\n\n> <abbreviation>\nformamide\n\n> <group>\nSalts and Solvents\n\n$$$$\nn-methyl-2-pyrrolidone\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3860 1.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 1 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 3 1 0 0 0 0\n 1 6 1 0 0 0 0\n 4 7 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 N-methyl-2-pyrrolidone\nM END\n> <name>\nn-methyl-2-pyrrolidone\n\n> <abbreviation>\nN-methyl-2-pyrrolidone\n\n> <group>\nSalts and Solvents\n\n$$$$\nn-methylformamide\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1009 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4000 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4000 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6990 0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1981 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 N-methylformamide\nM END\n> <name>\nn-methylformamide\n\n> <abbreviation>\nN-methylformamide\n\n> <group>\nSalts and Solvents\n\n$$$$\npropane nitrile\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 6.8971 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 3 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 propane nitrile\nM END\n> <name>\npropane nitrile\n\n> <abbreviation>\npropane nitrile\n\n> <group>\nSalts and Solvents\n\n$$$$\nsulfolane\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.3100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 3.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0673 3.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 1 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 3 1 0 0 0 0\n 1 6 2 0 0 0 0\n 1 7 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 sulfolane\nM END\n> <name>\nsulfolane\n\n> <abbreviation>\nsulfolane\n\n> <group>\nSalts and Solvents\n\n$$$$\namyl acetate\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n 5.8307 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1297 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5316 -0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8307 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2326 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9335 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6345 0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6646 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9636 0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 amyl acetate\nM END\n> <name>\namyl acetate\n\n> <abbreviation>\namyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nbutyl acetate\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 7.5466 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8456 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9486 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6495 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2476 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3505 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8456 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1446 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 7 2 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 7 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 butyl acetate\nM END\n> <name>\nbutyl acetate\n\n> <abbreviation>\nbutyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl carbonate\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 0.5429 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7562 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8419 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0552 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1409 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 dimethyl carbonate\nM END\n> <name>\ndimethyl carbonate\n\n> <abbreviation>\ndimethyl carbonate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethyl acetate\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.7079 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7079 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0070 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4089 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1099 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1891 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 ethyl acetate\nM END\n> <name>\nethyl acetate\n\n> <abbreviation>\nethyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethyl formate\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 5.8087 -2.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8087 -1.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5094 -3.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2098 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9103 -3.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1078 -3.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 1 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 1 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 ethyl formate\nM END\n> <name>\nethyl formate\n\n> <abbreviation>\nethyl formate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethyl lactate\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n -0.3480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9509 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 3.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1471 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8480 -0.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 ethyl lactate\nM END\n> <name>\nethyl lactate\n\n> <abbreviation>\nethyl lactate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethyl propionate\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n -0.3480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9509 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 3.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1471 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 ethyl propionate\nM END\n> <name>\nethyl propionate\n\n> <abbreviation>\nethyl propionate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethylene carbonate\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 1.0323 3.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0323 2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2458 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7823 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2824 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1813 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 2 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 ethylene carbonate\nM END\n> <name>\nethylene carbonate\n\n> <abbreviation>\nethylene carbonate\n\n> <group>\nSalts and Solvents\n\n$$$$\nisobutyl acetate\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 4.4399 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4399 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7390 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1409 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8419 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7561 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 isobutyl acetate\nM END\n> <name>\nisobutyl acetate\n\n> <abbreviation>\nisobutyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nisopropyl acetate\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 3.1409 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1409 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4400 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8419 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7561 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 isopropyl acetate\nM END\n> <name>\nisopropyl acetate\n\n> <abbreviation>\nisopropyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl acetate\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.5429 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7562 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8419 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1409 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 methyl acetate\nM END\n> <name>\nmethyl acetate\n\n> <abbreviation>\nmethyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl formate\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 1.5821 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5821 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8812 -1.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2831 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0159 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 methyl formate\nM END\n> <name>\nmethyl formate\n\n> <abbreviation>\nmethyl formate\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl lactate\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 7.6971 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3980 -2.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0991 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0991 -0.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8000 -2.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5009 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8000 -4.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 methyl lactate\nM END\n> <name>\nmethyl lactate\n\n> <abbreviation>\nmethyl lactate\n\n> <group>\nSalts and Solvents\n\n$$$$\nn-octylacetate\n -INDIGO-11302219142D\n\n 12 11 0 0 0 0 0 0 0 0999 V2000\n 7.7009 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0000 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2991 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5980 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8971 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1962 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4953 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7942 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.0933 4.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3924 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.6913 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3924 7.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 1 0 0 0 0\n 10 12 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 4 9 10 11 12\nM SMT 1 n-octylacetate\nM END\n> <name>\nn-octylacetate\n\n> <abbreviation>\nn-octylacetate\n\n> <group>\nSalts and Solvents\n\n$$$$\npropyl acetate\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 6.3403 -0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6395 2.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7423 -0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0413 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4433 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6395 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9385 -0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 6 2 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 propyl acetate\nM END\n> <name>\npropyl acetate\n\n> <abbreviation>\npropyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\npropylene carbonate\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 0.5661 -1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5661 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6474 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1839 1.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3160 1.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1978 3.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7797 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 5 7 1 0 0 0 0\n 2 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 propylene carbonate\nM END\n> <name>\npropylene carbonate\n\n> <abbreviation>\npropylene carbonate\n\n> <group>\nSalts and Solvents\n\n$$$$\nt-butyl acetate\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 6.0125 -7.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7134 -6.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7134 -5.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4144 -7.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1153 -6.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8163 -5.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3653 -8.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8653 -5.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 5 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 t-butyl acetate\nM END\n> <name>\nt-butyl acetate\n\n> <abbreviation>\nt-butyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2-dimethoxyethane\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -0.0857 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2133 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5124 0.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3848 -0.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8114 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6838 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 1,2-dimethoxyethane\nM END\n> <name>\n1,2-dimethoxyethane\n\n> <abbreviation>\n1,2-dimethoxyethane\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,4-dioxane\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 1,4-dioxane\nM END\n> <name>\n1,4-dioxane\n\n> <abbreviation>\n1,4-dioxane\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-methyl tetrahydrofuran\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3860 1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 1 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 3 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-methyl tetrahydrofuran\nM END\n> <name>\n2-methyl tetrahydrofuran\n\n> <abbreviation>\n2-methyl tetrahydrofuran\n\n> <group>\nSalts and Solvents\n\n$$$$\nanisole\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\n 7 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 anisole\nM END\n> <name>\nanisole\n\n> <abbreviation>\nanisole\n\n> <group>\nSalts and Solvents\n\n$$$$\nbutyl carbitol\n -INDIGO-11302219142D\n\n 11 10 0 0 0 0 0 0 0 0999 V2000\n -0.2227 -3.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0742 -3.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3750 -3.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6719 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9782 -3.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2751 -3.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5758 -3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8728 -3.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1792 -3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4761 -3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7768 -3.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 3 9 10 11\nM SMT 1 butyl carbitol\nM END\n> <name>\nbutyl carbitol\n\n> <abbreviation>\nbutyl carbitol\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclopentyl methyl ether\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5053 1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3855 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4886 -0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9950 -0.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 4 2 1 0 0 0 0\n 2 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 cyclopentyl methyl ether\nM END\n> <name>\ncyclopentyl methyl ether\n\n> <abbreviation>\ncyclopentyl methyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndibutyl ether\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n 5.4509 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0491 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3480 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6470 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9461 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2452 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5441 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8432 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 dibutyl ether\nM END\n> <name>\ndibutyl ether\n\n> <abbreviation>\ndibutyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiethyl ether\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5019 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6980 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 2 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 ether\nM END\n> <name>\ndiethyl ether\n\n> <abbreviation>\nether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiethylene glycol\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 7.7875 -1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4896 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1892 -1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8854 -2.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5884 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2906 -2.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0845 -2.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 diethylene glycol\nM END\n> <name>\ndiethylene glycol\n\n> <abbreviation>\ndiethylene glycol\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiglyme\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -0.0857 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2133 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5124 0.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3848 -0.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8114 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6838 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9828 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2818 0.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5809 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 diglyme\nM END\n> <name>\ndiethylene glycol dimethyl ether\n\n> <abbreviation>\ndiglyme\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiisopropyl ether\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 5.5971 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2980 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2980 5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9991 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7000 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4009 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7000 5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 diisopropyl ether\nM END\n> <name>\ndiisopropyl ether\n\n> <abbreviation>\ndiisopropyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl ether\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 4.2989 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5980 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9999 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 dimethyl ether\nM END\n> <name>\ndimethyl ether\n\n> <abbreviation>\ndimethyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiphenyl ether\n -INDIGO-11302219142D\n\n 13 14 0 0 0 0 0 0 0 0999 V2000\n 7.1190 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8200 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8200 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5210 -1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2219 -1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2219 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5209 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4181 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7171 1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0161 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0161 -1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7170 -1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4180 -1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 2 7 1 0 0 0 0\n 1 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 8 13 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 5 9 10 11 12 13\nM SMT 1 diphenyl ether\nM END\n> <name>\ndiphenyl ether\n\n> <abbreviation>\ndiphenyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\nethoxybenzene\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 4 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 ethoxybenzene\nM END\n> <name>\nethoxybenzene\n\n> <abbreviation>\nethoxybenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl t-butyl ether\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5019 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0510 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5510 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 methyl t-butyl ether\nM END\n> <name>\nmethyl t-butyl ether\n\n> <abbreviation>\nmethyl t-butyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\nt-amyl methyl ether\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 6.8972 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8482 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3482 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 t-amyl methyl ether\nM END\n> <name>\nt-amyl methyl ether\n\n> <abbreviation>\nt-amyl methyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\nt-butylethyl ether\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 2.3688 -7.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0698 -7.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2293 -7.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5283 -7.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8274 -8.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2783 -6.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7783 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 t-butylethyl ether\nM END\n> <name>\nt-butylethyl ether\n\n> <abbreviation>\nt-butylethyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ntetrahydrofuran\n -INDIGO-11302219142D\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 1 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 THF\nM END\n> <name>\ntetrahydrofuran\n\n> <abbreviation>\nTHF\n\n> <group>\nSalts and Solvents\n\n$$$$\ntriethylene glycol\n -INDIGO-11302219142D\n\n 10 9 0 0 0 0 0 0 0 0999 V2000\n 4.1520 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4509 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0491 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3480 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6471 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9462 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2453 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5442 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8433 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 2 9 10\nM SMT 1 triethylene glycol\nM END\n> <name>\ntriethylene glycol\n\n> <abbreviation>\ntriethylene glycol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2,4-trichlorobenzene\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 2.2506 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9991 -2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2506 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7485 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7485 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -5.1978 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9991 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 6 2 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 3 9 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 8 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 1,2,4-trichlorobenzene\nM END\n> <name>\n1,2,4-trichlorobenzene\n\n> <abbreviation>\n1,2,4-trichlorobenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2-dichlorobenzene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 0.9558 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4581 -0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2048 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4555 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9571 1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2065 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2078 3.0567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2060 3.0573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 6 2 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 8 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 1,2-dichlorobenzene\nM END\n> <name>\n1,2-dichlorobenzene\n\n> <abbreviation>\n1,2-dichlorobenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2-dichloroethane\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n -0.2571 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0419 1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3409 0.8286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5562 1.5786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 DCE\nM END\n> <name>\n1,2-dichloroethane\n\n> <abbreviation>\nDCE\n\n> <group>\nSalts and Solvents\n\n$$$$\n2,2,2-trifluoroethanol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.3661 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0670 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0670 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0670 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4330 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5670 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2,2,2-trifluoroethanol\nM END\n> <name>\n2,2,2-trifluoroethanol\n\n> <abbreviation>\n2,2,2-trifluoroethanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2,3,4-trifluorotoluene\n -INDIGO-11302219142D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 4.0898 1.7173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0899 1.7173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5899 -0.8808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0898 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8398 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8399 -2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3399 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5898 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3399 -2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0899 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0 0 0 0\n 2 7 1 0 0 0 0\n 3 10 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 4 8 1 0 0 0 0\n 5 7 1 0 0 0 0\n 6 9 2 0 0 0 0\n 7 10 2 0 0 0 0\n 9 10 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 2 9 10\nM SMT 1 2,3,4-trifluorotoluene\nM END\n> <name>\n2,3,4-trifluorotoluene\n\n> <abbreviation>\n2,3,4-trifluorotoluene\n\n> <group>\nSalts and Solvents\n\n$$$$\ncarbon tetrachloride\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 carbon tetrachloride\nM END\n> <name>\ncarbon tetrachloride\n\n> <abbreviation>\ncarbon tetrachloride\n\n> <group>\nSalts and Solvents\n\n$$$$\nchloroacetic acid\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 9.0626 -7.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0626 -5.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3632 -7.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4658 -7.0246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7666 -7.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 1 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 chloroacetic acid\nM END\n> <name>\nchloroacetic acid\n\n> <abbreviation>\nchloroacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\nchlorobenzene\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 chlorobenzene\nM END\n> <name>\nchlorobenzene\n\n> <abbreviation>\nchlorobenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\nchloroform\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6000 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 chloroform\nM END\n> <name>\nchloroform\n\n> <abbreviation>\nchloroform\n\n> <group>\nSalts and Solvents\n\n$$$$\ndichloromethane\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3500 1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 DCM\nM END\n> <name>\ndichloromethane\n\n> <abbreviation>\nDCM\n\n> <group>\nSalts and Solvents\n\n$$$$\nfluorobenzene\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 1.2991 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 2 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 fluorobenzene\nM END\n> <name>\nfluorobenzene\n\n> <abbreviation>\nfluorobenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorocyclic ether\n -INDIGO-11302219142D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -1.9038 -6.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9038 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4038 -4.5746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9038 -3.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4038 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4038 -6.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4038 -3.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0962 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0962 -6.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0962 -3.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5962 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5962 -6.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5962 -3.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0962 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9395 -6.0662 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9395 -3.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3099 -2.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5598 -1.1736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5233 -1.5909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3135 -3.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3173 -2.4726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5271 -4.4689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5635 -4.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7677 -5.7808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4224 -6.3797 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 8 10 1 0 0 0 0\n 8 11 1 0 0 0 0\n 11 12 1 0 0 0 0\n 11 13 1 0 0 0 0\n 11 14 1 0 0 0 0\n 14 15 1 0 0 0 0\n 14 16 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 1 0 0 0 0\n 17 19 1 0 0 0 0\n 17 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 20 22 1 0 0 0 0\n 20 23 1 0 0 0 0\n 14 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 23 25 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 8 9 10 11 12 13 14 15 16\nM SAL 1 8 17 18 19 20 21 22 23 24\nM SAL 1 1 25\nM SMT 1 perfluorocyclic ether\nM END\n> <name>\nperfluorocyclic ether\n\n> <abbreviation>\nperfluorocyclic ether\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorocyclohexane\n -INDIGO-11302219142D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n 7.8482 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5982 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5491 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0490 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5982 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8482 -2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0490 -2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5491 -2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0982 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7991 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0982 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7991 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 13 1 0 0 0 0\n 2 13 1 0 0 0 0\n 3 14 1 0 0 0 0\n 4 14 1 0 0 0 0\n 5 15 1 0 0 0 0\n 6 15 1 0 0 0 0\n 7 16 1 0 0 0 0\n 8 16 1 0 0 0 0\n 9 17 1 0 0 0 0\n 10 17 1 0 0 0 0\n 11 18 1 0 0 0 0\n 12 18 1 0 0 0 0\n 13 14 1 0 0 0 0\n 13 15 1 0 0 0 0\n 14 16 1 0 0 0 0\n 15 17 1 0 0 0 0\n 16 18 1 0 0 0 0\n 17 18 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 8 9 10 11 12 13 14 15 16\nM SAL 1 2 17 18\nM SMT 1 perfluorocyclohexane\nM END\n> <name>\nperfluorocyclohexane\n\n> <abbreviation>\nperfluorocyclohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorohexane\n -INDIGO-11302219142D\n\n 20 19 0 0 0 0 0 0 0 0999 V2000\n 6.1472 0.9240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6472 -1.6740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9463 -0.9240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4462 1.6740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3482 -2.4240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8482 0.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7453 2.4240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2453 -0.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0491 -3.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5490 -0.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.6250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0444 3.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5444 0.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0935 2.6250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8972 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1963 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4953 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2991 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7944 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 15 1 0 0 0 0\n 2 15 1 0 0 0 0\n 3 16 1 0 0 0 0\n 4 16 1 0 0 0 0\n 5 17 1 0 0 0 0\n 6 17 1 0 0 0 0\n 7 18 1 0 0 0 0\n 8 18 1 0 0 0 0\n 9 19 1 0 0 0 0\n 10 19 1 0 0 0 0\n 11 19 1 0 0 0 0\n 12 20 1 0 0 0 0\n 13 20 1 0 0 0 0\n 14 20 1 0 0 0 0\n 15 16 1 0 0 0 0\n 15 17 1 0 0 0 0\n 16 18 1 0 0 0 0\n 17 19 1 0 0 0 0\n 18 20 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 8 9 10 11 12 13 14 15 16\nM SAL 1 4 17 18 19 20\nM SMT 1 perfluorohexane\nM END\n> <name>\nperfluorohexane\n\n> <abbreviation>\nperfluorohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorotoluene\n -INDIGO-11302219142D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 3.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1962 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0982 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0982 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1962 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8972 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8972 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 1 0 0 0 0\n 2 11 1 0 0 0 0\n 3 12 1 0 0 0 0\n 4 12 1 0 0 0 0\n 5 12 1 0 0 0 0\n 6 13 1 0 0 0 0\n 7 14 1 0 0 0 0\n 8 15 1 0 0 0 0\n 9 10 2 0 0 0 0\n 9 11 1 0 0 0 0\n 9 12 1 0 0 0 0\n 10 14 1 0 0 0 0\n 11 13 2 0 0 0 0\n 13 15 1 0 0 0 0\n 14 15 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 7 9 10 11 12 13 14 15\nM SMT 1 perfluorotoluene\nM END\n> <name>\nperfluorotoluene\n\n> <abbreviation>\nperfluorotoluene\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrichloroacetic acid\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 4.3154 -3.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6336 -2.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6336 -1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0543 -2.8010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1051 -4.3218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3090 -5.1835 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9579 -3.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\n 4 1 1 0 0 0 0\n 5 1 1 0 0 0 0\n 6 1 1 0 0 0 0\n 7 2 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 trichloroacetic acid\nM END\n> <name>\ntrichloroacetic acid\n\n> <abbreviation>\ntrichloroacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrichloroacetonitrile\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 4.5000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 3 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 trichloroacetonitrile\nM END\n> <name>\ntrichloroacetonitrile\n\n> <abbreviation>\ntrichloroacetonitrile\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrifluoroacetic acid\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 1.0500 -4.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0500 -2.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7000 -3.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 -2.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 -5.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 trifluoroacetic acid\nM END\n> <name>\ntrifluoroacetic acid\n\n> <abbreviation>\ntrifluoroacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrifluoromethylbenzene\n -INDIGO-11302219142D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 9 1 0 0 0 0\n 7 10 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 2 9 10\nM SMT 1 trifluoromethylbenzene\nM END\n> <name>\ntrifluoromethylbenzene\n\n> <abbreviation>\ntrifluoromethylbenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-methylpentane\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 0.5471 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7520 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0509 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3500 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6491 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3500 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-methylpentane\nM END\n> <name>\n2-methylpentane\n\n> <abbreviation>\n2-methylpentane\n\n> <group>\nSalts and Solvents\n\n$$$$\ncis-decalin\n -INDIGO-11302219142D\n\n 12 13 0 0 1 0 0 0 0 0999 V2000\n 2.6130 -0.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6130 -2.2234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3195 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3195 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8754 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8754 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1948 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1948 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5583 0.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6130 -3.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 6 1 0 0 0 0\n 3 10 1 0 0 0 0\n 4 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 6 9 1 0 0 0 0\n 7 10 1 0 0 0 0\n 8 9 1 0 0 0 0\n 1 11 1 1 0 0 0\n 2 12 1 1 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 4 9 10 11 12\nM SMT 1 cis-decalin\nM END\n> <name>\ncis-decalin\n\n> <abbreviation>\ncis-decalin\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclohexane\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 cyclohexane\nM END\n> <name>\ncyclohexane\n\n> <abbreviation>\ncyclohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nisooctane\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1552 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6552 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 isooctane\nM END\n> <name>\nisooctane\n\n> <abbreviation>\nisooctane\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethylcyclohexane\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 methylcyclohexane\nM END\n> <name>\nmethylcyclohexane\n\n> <abbreviation>\nmethylcyclohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethylcyclopentane\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 4.2136 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4271 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0001 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9636 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4636 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2136 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 methylcyclopentane\nM END\n> <name>\nmethylcyclopentane\n\n> <abbreviation>\nmethylcyclopentane\n\n> <group>\nSalts and Solvents\n\n$$$$\nheptane\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1014 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4004 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 n-heptane\nM END\n> <name>\nheptane\n\n> <abbreviation>\nn-heptane\n\n> <group>\nSalts and Solvents\n\n$$$$\nhexane\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1014 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 n-hexane\nM END\n> <name>\nhexane\n\n> <abbreviation>\nn-hexane\n\n> <group>\nSalts and Solvents\n\n$$$$\npentane\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 2.5624 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1578 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8600 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4556 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2647 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 3 1 1 0 0 0 0\n 4 2 1 0 0 0 0\n 5 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 pentane\nM END\n> <name>\npentane\n\n> <abbreviation>\npentane\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-pentanone\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -1.5971 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2980 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0009 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3000 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5991 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-pentanone\nM END\n> <name>\n2-pentanone\n\n> <abbreviation>\n2-pentanone\n\n> <group>\nSalts and Solvents\n\n$$$$\n3-pentanone\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.6558 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9548 4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2538 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2539 6.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5530 4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8520 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 3-pentanone\nM END\n> <name>\n3-pentanone\n\n> <abbreviation>\n3-pentanone\n\n> <group>\nSalts and Solvents\n\n$$$$\nacetone\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 propanone\nM END\n> <name>\nacetone\n\n> <abbreviation>\npropanone\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclohexanone\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 -2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 cyclohexanone\nM END\n> <name>\ncyclohexanone\n\n> <abbreviation>\ncyclohexanone\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclopentanone\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 1.0323 3.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0323 2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2458 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7823 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2824 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1813 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 2 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 cyclopentanone\nM END\n> <name>\ncyclopentanone\n\n> <abbreviation>\ncyclopentanone\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl ethyl ketone\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5409 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 MEK\nM END\n> <name>\nmethyl ethyl ketone\n\n> <abbreviation>\nMEK\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl isobutyl ketone\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5409 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8399 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5409 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 methyl isobutyl ketone\nM END\n> <name>\nmethyl isobutyl ketone\n\n> <abbreviation>\nmethyl isobutyl ketone\n\n> <group>\nSalts and Solvents\n\n$$$$\ncarbon disulfide\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 5.7990 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7989 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0 0 0 0\n 2 3 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 carbon disulfide\nM END\n> <name>\ncarbon disulfide\n\n> <abbreviation>\ncarbon disulfide\n\n> <group>\nSalts and Solvents\n\n$$$$\nnitromethane\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 1.5009 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0991 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 2 0 0 0 0\nM CHG 2 2 1 3 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 nitromethane\nM END\n> <name>\nnitromethane\n\n> <abbreviation>\nnitromethane\n\n> <group>\nSalts and Solvents\n\n$$$$\no-xylene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4481 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\n 6 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 o-xylene\nM END\n> <name>\no-xylene\n\n> <abbreviation>\no-xylene\n\n> <group>\nSalts and Solvents\n\n$$$$\nm-xylene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4480 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\n 5 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 m-xylene\nM END\n> <name>\nm-xylene\n\n> <abbreviation>\nm-xylene\n\n> <group>\nSalts and Solvents\n\n$$$$\np-xylene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 p-xylene\nM END\n> <name>\np-xylene\n\n> <abbreviation>\np-xylene\n\n> <group>\nSalts and Solvents\n\n$$$$\nDIPEA\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.5490 7.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5490 8.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8481 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2500 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1471 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8481 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0490 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2500 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8481 9.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\n 4 7 1 0 0 0 0\n 4 8 1 0 0 0 0\n 2 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 DIPEA\nM END\n> <name>\nn,n-diisopropylethylamine\n\n> <abbreviation>\nDIPEA\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,5-diazabicyclo[5.4.0]undec-7-ene\n -INDIGO-11302219142D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n 1.6852 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3515 1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6852 -0.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1695 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7175 -2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7822 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -2.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 3 0 0 0\n 10 5 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 3 9 10 11\nM SMT 1 DBU\nM END\n> <name>\n1,5-diazabicyclo[5.4.0]undec-7-ene\n\n> <abbreviation>\nDBU\n\n> <group>\nSalts and Solvents\n\n$$$$\nhexamethylphosphoramide\n -INDIGO-11302219142D\n\n 11 10 0 0 0 0 0 0 0 0999 V2000\n 2.3174 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6235 -1.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8900 -0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5935 -3.2519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5935 -4.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0831 -3.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0654 -4.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1687 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1521 -3.2278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3934 -4.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0626 -2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\n 4 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 11 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 3 9 10 11\nM SMT 1 HMPA\nM END\n> <name>\nhexamethylphosphoramide\n\n> <abbreviation>\nHMPA\n\n> <group>\nSalts and Solvents\n\n$$$$\nhexamethylphosphorous triamide\n -INDIGO-11302219142D\n\n 10 9 0 0 0 0 0 0 0 0999 V2000\n 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1992 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6031 -1.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9032 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3053 -2.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 4 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 8 10 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 2 9 10\nM SMT 1 HMPT\nM END\n> <name>\nhexamethylphosphorous triamide\n\n> <abbreviation>\nHMPT\n\n> <group>\nSalts and Solvents\n\n$$$$\nheavy water\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 0.0007 0.0004 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5993 0.0004 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 D2O\nM END\n> <name>\nheavy water\n\n> <abbreviation>\nD2O\n\n> <group>\nSalts and Solvents\n\n$$$$\n";
|
|
8131
8138
|
|
|
8132
|
-
function ownKeys
|
|
8133
|
-
function _objectSpread
|
|
8139
|
+
function ownKeys$$(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8140
|
+
function _objectSpread$$(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$$(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$$(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8134
8141
|
var initialState = {
|
|
8135
8142
|
lib: [],
|
|
8136
8143
|
mode: 'fg'
|
|
@@ -8142,7 +8149,7 @@ var saltsAndSolventsReducer = function saltsAndSolventsReducer() {
|
|
|
8142
8149
|
payload = _ref.payload;
|
|
8143
8150
|
switch (type) {
|
|
8144
8151
|
case 'SALTS_AND_SOLVENTS_INIT':
|
|
8145
|
-
return _objectSpread
|
|
8152
|
+
return _objectSpread$$(_objectSpread$$({}, state), payload);
|
|
8146
8153
|
default:
|
|
8147
8154
|
return state;
|
|
8148
8155
|
}
|
|
@@ -8163,7 +8170,7 @@ var prerenderPartOfStructures = function prerenderPartOfStructures(saltsAndSolve
|
|
|
8163
8170
|
div.style.height = '100px';
|
|
8164
8171
|
div.style.display = 'none';
|
|
8165
8172
|
document.body.appendChild(div);
|
|
8166
|
-
RenderStruct.render(div, struct, _objectSpread
|
|
8173
|
+
RenderStruct.render(div, struct, _objectSpread$$(_objectSpread$$({}, settings), {}, {
|
|
8167
8174
|
autoScaleMargin: 10,
|
|
8168
8175
|
cachePrefix: 'saltsAndSolvents',
|
|
8169
8176
|
downScale: true
|
|
@@ -8211,8 +8218,8 @@ function initSaltsAndSolventsTemplates() {
|
|
|
8211
8218
|
}();
|
|
8212
8219
|
}
|
|
8213
8220
|
|
|
8214
|
-
function ownKeys$
|
|
8215
|
-
function _objectSpread$
|
|
8221
|
+
function ownKeys$_(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8222
|
+
function _objectSpread$_(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$_(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$_(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8216
8223
|
var initial = {
|
|
8217
8224
|
freqAtoms: [],
|
|
8218
8225
|
currentAtom: 0,
|
|
@@ -8232,7 +8239,7 @@ function updateVisibleTools(visibleTool, activeTool) {
|
|
|
8232
8239
|
if (key === 'shape' && menuHeight > 900) return res;
|
|
8233
8240
|
if (!key.match(regExp) || menuHeight > 700) res[key] = visibleTool[key];
|
|
8234
8241
|
return res;
|
|
8235
|
-
}, _objectSpread$
|
|
8242
|
+
}, _objectSpread$_({}, activeTool));
|
|
8236
8243
|
}
|
|
8237
8244
|
function initResize() {
|
|
8238
8245
|
return function (dispatch, getState) {
|
|
@@ -8256,41 +8263,41 @@ function toolbarReducer () {
|
|
|
8256
8263
|
case 'ACTION':
|
|
8257
8264
|
{
|
|
8258
8265
|
var visibleTool = toolInMenu(action.action);
|
|
8259
|
-
return visibleTool ? _objectSpread$
|
|
8266
|
+
return visibleTool ? _objectSpread$_(_objectSpread$_({}, state), {}, {
|
|
8260
8267
|
opened: null,
|
|
8261
|
-
visibleTools: _objectSpread$
|
|
8262
|
-
}) : _objectSpread$
|
|
8268
|
+
visibleTools: _objectSpread$_(_objectSpread$_({}, state.visibleTools), visibleTool)
|
|
8269
|
+
}) : _objectSpread$_(_objectSpread$_({}, state), {}, {
|
|
8263
8270
|
opened: null
|
|
8264
8271
|
});
|
|
8265
8272
|
}
|
|
8266
8273
|
case 'ADD_ATOMS':
|
|
8267
8274
|
{
|
|
8268
8275
|
var newState = addFreqAtom(data, state.freqAtoms, state.currentAtom);
|
|
8269
|
-
return _objectSpread$
|
|
8276
|
+
return _objectSpread$_(_objectSpread$_({}, state), newState);
|
|
8270
8277
|
}
|
|
8271
8278
|
case 'CLEAR_VISIBLE':
|
|
8272
8279
|
{
|
|
8273
8280
|
var activeTool = toolInMenu(action.data);
|
|
8274
8281
|
var correctTools = updateVisibleTools(state.visibleTools, activeTool);
|
|
8275
|
-
return _objectSpread$
|
|
8282
|
+
return _objectSpread$_(_objectSpread$_({}, state), {}, {
|
|
8276
8283
|
opened: null,
|
|
8277
|
-
visibleTools: _objectSpread$
|
|
8284
|
+
visibleTools: _objectSpread$_({}, correctTools)
|
|
8278
8285
|
});
|
|
8279
8286
|
}
|
|
8280
8287
|
case 'OPENED':
|
|
8281
8288
|
{
|
|
8282
|
-
return data.isSelected && state.opened ? _objectSpread$
|
|
8289
|
+
return data.isSelected && state.opened ? _objectSpread$_(_objectSpread$_({}, state), {}, {
|
|
8283
8290
|
opened: null
|
|
8284
|
-
}) : _objectSpread$
|
|
8291
|
+
}) : _objectSpread$_(_objectSpread$_({}, state), {}, {
|
|
8285
8292
|
opened: data.menuName
|
|
8286
8293
|
});
|
|
8287
8294
|
}
|
|
8288
8295
|
case 'UPDATE':
|
|
8289
|
-
return _objectSpread$
|
|
8296
|
+
return _objectSpread$_(_objectSpread$_({}, state), {}, {
|
|
8290
8297
|
opened: null
|
|
8291
8298
|
});
|
|
8292
8299
|
case 'MODAL_OPEN':
|
|
8293
|
-
return _objectSpread$
|
|
8300
|
+
return _objectSpread$_(_objectSpread$_({}, state), {}, {
|
|
8294
8301
|
opened: null
|
|
8295
8302
|
});
|
|
8296
8303
|
default:
|
|
@@ -8335,8 +8342,8 @@ function hiddenAncestor(el, base) {
|
|
|
8335
8342
|
|
|
8336
8343
|
var _excluded$y = ["type"],
|
|
8337
8344
|
_excluded2$5 = ["buttons"];
|
|
8338
|
-
function ownKeys$
|
|
8339
|
-
function _objectSpread$
|
|
8345
|
+
function ownKeys$Z(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8346
|
+
function _objectSpread$Z(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$Z(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$Z(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8340
8347
|
var shared = combineReducers({
|
|
8341
8348
|
actionState: actionStateReducer,
|
|
8342
8349
|
toolbar: toolbarReducer,
|
|
@@ -8363,10 +8370,10 @@ function getRootReducer(setEditor) {
|
|
|
8363
8370
|
case 'UPDATE':
|
|
8364
8371
|
action.type;
|
|
8365
8372
|
var data = _objectWithoutProperties(action, _excluded$y);
|
|
8366
|
-
if (data) state = _objectSpread$
|
|
8373
|
+
if (data) state = _objectSpread$Z(_objectSpread$Z({}, state), data);
|
|
8367
8374
|
}
|
|
8368
|
-
var sh = shared(state, _objectSpread$
|
|
8369
|
-
var finalState = sh === state.shared ? state : _objectSpread$
|
|
8375
|
+
var sh = shared(state, _objectSpread$Z(_objectSpread$Z({}, action), pick(['editor', 'server', 'options'], state)));
|
|
8376
|
+
var finalState = sh === state.shared ? state : _objectSpread$Z(_objectSpread$Z({}, state), sh);
|
|
8370
8377
|
global.currentState = finalState;
|
|
8371
8378
|
return finalState;
|
|
8372
8379
|
};
|
|
@@ -8455,8 +8462,8 @@ function useSettingsContext() {
|
|
|
8455
8462
|
return React__default.useContext(settingsContext);
|
|
8456
8463
|
}
|
|
8457
8464
|
|
|
8458
|
-
function ownKeys$
|
|
8459
|
-
function _objectSpread$
|
|
8465
|
+
function ownKeys$Y(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8466
|
+
function _objectSpread$Y(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$Y(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$Y(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8460
8467
|
var throttleMilliseconds = 100;
|
|
8461
8468
|
function useThrottleResizeObserver() {
|
|
8462
8469
|
var options = arguments.length > 0 && arguments[0] !== undefined ? arguments[0] : {};
|
|
@@ -8470,11 +8477,11 @@ function useThrottleResizeObserver() {
|
|
|
8470
8477
|
var onResize = useMemo(function () {
|
|
8471
8478
|
return throttle$1(setSize, throttleMilliseconds);
|
|
8472
8479
|
}, []);
|
|
8473
|
-
var _useResizeObserver = useResizeObserver(_objectSpread$
|
|
8480
|
+
var _useResizeObserver = useResizeObserver(_objectSpread$Y({
|
|
8474
8481
|
onResize: onResize
|
|
8475
8482
|
}, options)),
|
|
8476
8483
|
ref = _useResizeObserver.ref;
|
|
8477
|
-
return _objectSpread$
|
|
8484
|
+
return _objectSpread$Y({
|
|
8478
8485
|
ref: ref
|
|
8479
8486
|
}, size);
|
|
8480
8487
|
}
|
|
@@ -8606,13 +8613,13 @@ var mediaSizes$2 = {
|
|
|
8606
8613
|
};
|
|
8607
8614
|
|
|
8608
8615
|
var _excluded$x = ["height"];
|
|
8609
|
-
function ownKeys$
|
|
8610
|
-
function _objectSpread$
|
|
8616
|
+
function ownKeys$X(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8617
|
+
function _objectSpread$X(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$X(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$X(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8611
8618
|
var Bond$1 = function Bond(props) {
|
|
8612
8619
|
var height = props.height,
|
|
8613
8620
|
rest = _objectWithoutProperties(props, _excluded$x);
|
|
8614
8621
|
if (height && height <= mediaSizes$2.bondCollapsableHeight) {
|
|
8615
|
-
return jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8622
|
+
return jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8616
8623
|
id: "bonds",
|
|
8617
8624
|
options: groupOptions,
|
|
8618
8625
|
variant: "grouped",
|
|
@@ -8620,58 +8627,58 @@ var Bond$1 = function Bond(props) {
|
|
|
8620
8627
|
}, rest));
|
|
8621
8628
|
}
|
|
8622
8629
|
return jsxs(Fragment, {
|
|
8623
|
-
children: [jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8630
|
+
children: [jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8624
8631
|
id: "bond-common",
|
|
8625
8632
|
options: bondCommon
|
|
8626
|
-
}, rest)), jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8633
|
+
}, rest)), jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8627
8634
|
id: "bond-stereo",
|
|
8628
8635
|
options: bondStereo
|
|
8629
|
-
}, rest)), jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8636
|
+
}, rest)), jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8630
8637
|
id: "bond-query",
|
|
8631
8638
|
options: bondQuery
|
|
8632
|
-
}, rest)), jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8639
|
+
}, rest)), jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8633
8640
|
id: "bond-special",
|
|
8634
8641
|
options: bondSpecial
|
|
8635
8642
|
}, rest))]
|
|
8636
8643
|
});
|
|
8637
8644
|
};
|
|
8638
8645
|
|
|
8639
|
-
function ownKeys$
|
|
8640
|
-
function _objectSpread$
|
|
8646
|
+
function ownKeys$W(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8647
|
+
function _objectSpread$W(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$W(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$W(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8641
8648
|
var RGroup$1 = function RGroup(props) {
|
|
8642
|
-
return jsx(ToolbarGroupItem, _objectSpread$
|
|
8649
|
+
return jsx(ToolbarGroupItem, _objectSpread$W({
|
|
8643
8650
|
id: "rgroup",
|
|
8644
8651
|
options: rGroupOptions
|
|
8645
8652
|
}, props));
|
|
8646
8653
|
};
|
|
8647
8654
|
|
|
8648
|
-
function ownKeys$
|
|
8649
|
-
function _objectSpread$
|
|
8655
|
+
function ownKeys$V(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8656
|
+
function _objectSpread$V(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$V(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$V(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8650
8657
|
var Shape = function Shape(props) {
|
|
8651
|
-
return jsx(ToolbarGroupItem, _objectSpread$
|
|
8658
|
+
return jsx(ToolbarGroupItem, _objectSpread$V({
|
|
8652
8659
|
id: "shapes",
|
|
8653
8660
|
options: shapeOptions
|
|
8654
8661
|
}, props));
|
|
8655
8662
|
};
|
|
8656
8663
|
|
|
8657
8664
|
var _excluded$w = ["height"];
|
|
8658
|
-
function ownKeys$
|
|
8659
|
-
function _objectSpread$
|
|
8665
|
+
function ownKeys$U(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8666
|
+
function _objectSpread$U(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$U(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$U(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8660
8667
|
var Transform = function Transform(props) {
|
|
8661
8668
|
var height = props.height,
|
|
8662
8669
|
rest = _objectWithoutProperties(props, _excluded$w);
|
|
8663
8670
|
if (height && height <= mediaSizes$2.transformCollapsableHeight) {
|
|
8664
|
-
return jsx(ToolbarGroupItem, _objectSpread$
|
|
8671
|
+
return jsx(ToolbarGroupItem, _objectSpread$U({
|
|
8665
8672
|
id: "transforms",
|
|
8666
8673
|
options: transformOptions
|
|
8667
8674
|
}, rest));
|
|
8668
8675
|
}
|
|
8669
8676
|
return jsxs(Fragment, {
|
|
8670
|
-
children: [jsx(ToolbarGroupItem, _objectSpread$
|
|
8677
|
+
children: [jsx(ToolbarGroupItem, _objectSpread$U({
|
|
8671
8678
|
id: "transform-rotate"
|
|
8672
|
-
}, rest)), jsx(ToolbarGroupItem, _objectSpread$
|
|
8679
|
+
}, rest)), jsx(ToolbarGroupItem, _objectSpread$U({
|
|
8673
8680
|
id: "transform-flip-h"
|
|
8674
|
-
}, rest)), jsx(ToolbarGroupItem, _objectSpread$
|
|
8681
|
+
}, rest)), jsx(ToolbarGroupItem, _objectSpread$U({
|
|
8675
8682
|
id: "transform-flip-v"
|
|
8676
8683
|
}, rest))]
|
|
8677
8684
|
});
|
|
@@ -8680,8 +8687,8 @@ var Transform = function Transform(props) {
|
|
|
8680
8687
|
var classes$H = {"button-common-styles":"LeftToolbar-module_button-common-styles__WgnON","scrollbar":"LeftToolbar-module_scrollbar__OBwid","group":"LeftToolbar-module_group__0s41t","root":"LeftToolbar-module_root__yhhZm","buttons":"LeftToolbar-module_buttons__lnIjn","borderOff":"LeftToolbar-module_borderOff__om425","groupItem":"LeftToolbar-module_groupItem__OqQu0"};
|
|
8681
8688
|
|
|
8682
8689
|
var _excluded$v = ["className"];
|
|
8683
|
-
function ownKeys$
|
|
8684
|
-
function _objectSpread$
|
|
8690
|
+
function ownKeys$T(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8691
|
+
function _objectSpread$T(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$T(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$T(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8685
8692
|
var LeftToolbar = function LeftToolbar(props) {
|
|
8686
8693
|
var className = props.className,
|
|
8687
8694
|
rest = _objectWithoutProperties(props, _excluded$v);
|
|
@@ -8705,7 +8712,7 @@ var LeftToolbar = function LeftToolbar(props) {
|
|
|
8705
8712
|
var Item = function Item(_ref) {
|
|
8706
8713
|
var id = _ref.id,
|
|
8707
8714
|
options = _ref.options;
|
|
8708
|
-
return ToolbarGroupItem(_objectSpread$
|
|
8715
|
+
return ToolbarGroupItem(_objectSpread$T({
|
|
8709
8716
|
id: id,
|
|
8710
8717
|
options: options
|
|
8711
8718
|
}, rest));
|
|
@@ -8741,21 +8748,21 @@ var LeftToolbar = function LeftToolbar(props) {
|
|
|
8741
8748
|
children: visibleItems.map(function (item) {
|
|
8742
8749
|
switch (item.id) {
|
|
8743
8750
|
case 'bond-common':
|
|
8744
|
-
return createElement(Bond$1, _objectSpread$
|
|
8751
|
+
return createElement(Bond$1, _objectSpread$T(_objectSpread$T({}, rest), {}, {
|
|
8745
8752
|
height: height,
|
|
8746
8753
|
key: item.id
|
|
8747
8754
|
}));
|
|
8748
8755
|
case 'transform-rotate':
|
|
8749
|
-
return createElement(Transform, _objectSpread$
|
|
8756
|
+
return createElement(Transform, _objectSpread$T(_objectSpread$T({}, rest), {}, {
|
|
8750
8757
|
height: height,
|
|
8751
8758
|
key: item.id
|
|
8752
8759
|
}));
|
|
8753
8760
|
case 'rgroup':
|
|
8754
|
-
return createElement(RGroup$1, _objectSpread$
|
|
8761
|
+
return createElement(RGroup$1, _objectSpread$T(_objectSpread$T({}, rest), {}, {
|
|
8755
8762
|
key: item.id
|
|
8756
8763
|
}));
|
|
8757
8764
|
case 'shapes':
|
|
8758
|
-
return createElement(Shape, _objectSpread$
|
|
8765
|
+
return createElement(Shape, _objectSpread$T(_objectSpread$T({}, rest), {}, {
|
|
8759
8766
|
key: item.id
|
|
8760
8767
|
}));
|
|
8761
8768
|
default:
|
|
@@ -8892,14 +8899,14 @@ var LeftToolbarContainer = connect(mapStateToProps$i, mapDispatchToProps$h)(Left
|
|
|
8892
8899
|
var classes$G = {"button-common-styles":"Atom-module_button-common-styles__j3EUJ","scrollbar":"Atom-module_scrollbar__iO-Ni","atom":"Atom-module_atom__g2RUu"};
|
|
8893
8900
|
|
|
8894
8901
|
var _excluded$u = ["el", "shortcut", "selected"];
|
|
8895
|
-
function ownKeys$
|
|
8896
|
-
function _objectSpread$
|
|
8902
|
+
function ownKeys$S(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8903
|
+
function _objectSpread$S(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$S(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$S(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8897
8904
|
function Atom$1(_ref) {
|
|
8898
8905
|
var el = _ref.el,
|
|
8899
8906
|
shortcut = _ref.shortcut,
|
|
8900
8907
|
selected = _ref.selected,
|
|
8901
8908
|
props = _objectWithoutProperties(_ref, _excluded$u);
|
|
8902
|
-
return jsx("button", _objectSpread$
|
|
8909
|
+
return jsx("button", _objectSpread$S(_objectSpread$S({
|
|
8903
8910
|
title: shortcut ? "".concat(el.title, " (").concat(shortcut, ")") : el.title,
|
|
8904
8911
|
className: clsx(classes$G.atom, {
|
|
8905
8912
|
selected: selected
|
|
@@ -9283,8 +9290,8 @@ var AtomsList = forwardRef(function (props, ref) {
|
|
|
9283
9290
|
var classes$F = {"button-common-styles":"RightToolbar-module_button-common-styles__fNlqY","scrollbar":"RightToolbar-module_scrollbar__2Q0UU","group":"RightToolbar-module_group__3mhUx","root":"RightToolbar-module_root__1D5hp","atomsList":"RightToolbar-module_atomsList__ar08-","buttons":"RightToolbar-module_buttons__YxRHI"};
|
|
9284
9291
|
|
|
9285
9292
|
var _excluded$t = ["className"];
|
|
9286
|
-
function ownKeys$
|
|
9287
|
-
function _objectSpread$
|
|
9293
|
+
function ownKeys$R(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
9294
|
+
function _objectSpread$R(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$R(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$R(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
9288
9295
|
var Group = function Group(_ref) {
|
|
9289
9296
|
var children = _ref.children,
|
|
9290
9297
|
className = _ref.className;
|
|
@@ -9335,15 +9342,15 @@ var RightToolbar = function RightToolbar(props) {
|
|
|
9335
9342
|
atoms: freqAtoms,
|
|
9336
9343
|
active: active,
|
|
9337
9344
|
onAction: onAction
|
|
9338
|
-
}), jsx(ToolbarGroupItem, _objectSpread$
|
|
9345
|
+
}), jsx(ToolbarGroupItem, _objectSpread$R({
|
|
9339
9346
|
id: "period-table"
|
|
9340
9347
|
}, rest))]
|
|
9341
9348
|
}), jsx(Group, {
|
|
9342
9349
|
children: jsxs("div", {
|
|
9343
9350
|
ref: sizeRef,
|
|
9344
|
-
children: [jsx(ToolbarGroupItem, _objectSpread$
|
|
9351
|
+
children: [jsx(ToolbarGroupItem, _objectSpread$R({
|
|
9345
9352
|
id: "any-atom"
|
|
9346
|
-
}, rest)), jsx(ToolbarGroupItem, _objectSpread$
|
|
9353
|
+
}, rest)), jsx(ToolbarGroupItem, _objectSpread$R({
|
|
9347
9354
|
id: "extended-table"
|
|
9348
9355
|
}, rest))]
|
|
9349
9356
|
})
|
|
@@ -10442,8 +10449,8 @@ var AtomTool = function () {
|
|
|
10442
10449
|
}
|
|
10443
10450
|
}
|
|
10444
10451
|
}, {
|
|
10445
|
-
key: "
|
|
10446
|
-
value: function
|
|
10452
|
+
key: "mouseLeaveClientArea",
|
|
10453
|
+
value: function mouseLeaveClientArea() {
|
|
10447
10454
|
this.editor.hoverIcon.hide();
|
|
10448
10455
|
}
|
|
10449
10456
|
}, {
|
|
@@ -12159,10 +12166,10 @@ function getExpandGroupsInMergeAction(restruct, mergeItems) {
|
|
|
12159
12166
|
return action;
|
|
12160
12167
|
}
|
|
12161
12168
|
|
|
12162
|
-
function ownKeys$
|
|
12163
|
-
function _objectSpread$
|
|
12169
|
+
function ownKeys$Q(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
12170
|
+
function _objectSpread$Q(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$Q(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$Q(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
12164
12171
|
function getMergeItems(editor, items) {
|
|
12165
|
-
var nonGroupItemsAndAttachPoints = _objectSpread$
|
|
12172
|
+
var nonGroupItemsAndAttachPoints = _objectSpread$Q(_objectSpread$Q({}, items), utils.getNonGroupItemsAndAttachmentPoints(items, editor.render.ctab.molecule));
|
|
12166
12173
|
return getItemsToFuse(editor, nonGroupItemsAndAttachPoints);
|
|
12167
12174
|
}
|
|
12168
12175
|
|
|
@@ -12216,16 +12223,15 @@ function updateOnlyChangedProperties(atomId, userChangedAtom, molecule) {
|
|
|
12216
12223
|
}, {});
|
|
12217
12224
|
}
|
|
12218
12225
|
function updateSelectedAtoms(_ref) {
|
|
12219
|
-
var
|
|
12226
|
+
var atoms = _ref.atoms,
|
|
12220
12227
|
changeAtomPromise = _ref.changeAtomPromise,
|
|
12221
12228
|
editor = _ref.editor;
|
|
12222
12229
|
var action = new Action();
|
|
12223
12230
|
var struct = editor.render.ctab;
|
|
12224
12231
|
var molecule = struct.molecule;
|
|
12225
|
-
if (
|
|
12226
|
-
var selectionAtoms = selection.atoms;
|
|
12232
|
+
if (atoms) {
|
|
12227
12233
|
Promise.resolve(changeAtomPromise).then(function (userChangedAtom) {
|
|
12228
|
-
|
|
12234
|
+
atoms.forEach(function (atomId) {
|
|
12229
12235
|
var atomWithChangedProperties = updateOnlyChangedProperties(atomId, userChangedAtom, molecule);
|
|
12230
12236
|
action.mergeWith(fromAtomsAttrs(struct, atomId, atomWithChangedProperties, false));
|
|
12231
12237
|
});
|
|
@@ -12305,8 +12311,8 @@ function scrollByVector(vector, render) {
|
|
|
12305
12311
|
function _createForOfIteratorHelper$6(o, allowArrayLike) { var it = typeof Symbol !== "undefined" && o[Symbol.iterator] || o["@@iterator"]; if (!it) { if (Array.isArray(o) || (it = _unsupportedIterableToArray$6(o)) || allowArrayLike && o && typeof o.length === "number") { if (it) o = it; var i = 0; var F = function F() {}; return { s: F, n: function n() { if (i >= o.length) return { done: true }; return { done: false, value: o[i++] }; }, e: function e(_e) { throw _e; }, f: F }; } throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method."); } var normalCompletion = true, didErr = false, err; return { s: function s() { it = it.call(o); }, n: function n() { var step = it.next(); normalCompletion = step.done; return step; }, e: function e(_e2) { didErr = true; err = _e2; }, f: function f() { try { if (!normalCompletion && it["return"] != null) it["return"](); } finally { if (didErr) throw err; } } }; }
|
|
12306
12312
|
function _unsupportedIterableToArray$6(o, minLen) { if (!o) return; if (typeof o === "string") return _arrayLikeToArray$6(o, minLen); var n = Object.prototype.toString.call(o).slice(8, -1); if (n === "Object" && o.constructor) n = o.constructor.name; if (n === "Map" || n === "Set") return Array.from(o); if (n === "Arguments" || /^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)) return _arrayLikeToArray$6(o, minLen); }
|
|
12307
12313
|
function _arrayLikeToArray$6(arr, len) { if (len == null || len > arr.length) len = arr.length; for (var i = 0, arr2 = new Array(len); i < len; i++) { arr2[i] = arr[i]; } return arr2; }
|
|
12308
|
-
function ownKeys$
|
|
12309
|
-
function _objectSpread$
|
|
12314
|
+
function ownKeys$P(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
12315
|
+
function _objectSpread$P(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$P(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$P(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
12310
12316
|
function _classPrivateFieldInitSpec$1(obj, privateMap, value) { _checkPrivateRedeclaration$1(obj, privateMap); privateMap.set(obj, value); }
|
|
12311
12317
|
function _checkPrivateRedeclaration$1(obj, privateCollection) { if (privateCollection.has(obj)) { throw new TypeError("Cannot initialize the same private elements twice on an object"); } }
|
|
12312
12318
|
var _mode = new WeakMap();
|
|
@@ -12341,7 +12347,7 @@ var SelectTool = function () {
|
|
|
12341
12347
|
this.editor.hover(null);
|
|
12342
12348
|
var map = getMapsForClosestItem(_classPrivateFieldGet(this, _lassoHelper).fragment || event.ctrlKey);
|
|
12343
12349
|
var ci = this.editor.findItem(event, map, null);
|
|
12344
|
-
var selected = _objectSpread$
|
|
12350
|
+
var selected = _objectSpread$P(_objectSpread$P({}, (ci === null || ci === void 0 ? void 0 : ci.map) === 'atoms' && {
|
|
12345
12351
|
atoms: [ci.id]
|
|
12346
12352
|
}), (ci === null || ci === void 0 ? void 0 : ci.map) === 'bonds' && {
|
|
12347
12353
|
bonds: [ci.id]
|
|
@@ -12557,7 +12563,7 @@ var SelectTool = function () {
|
|
|
12557
12563
|
var atoms = getSelectedAtoms(selection, molecule);
|
|
12558
12564
|
var changeAtomPromise = editor.event.elementEdit.dispatch(atoms);
|
|
12559
12565
|
updateSelectedAtoms({
|
|
12560
|
-
selection: selection,
|
|
12566
|
+
atoms: (selection === null || selection === void 0 ? void 0 : selection.atoms) || [],
|
|
12561
12567
|
editor: editor,
|
|
12562
12568
|
changeAtomPromise: changeAtomPromise
|
|
12563
12569
|
});
|
|
@@ -12583,7 +12589,7 @@ var SelectTool = function () {
|
|
|
12583
12589
|
} else if (ci.map === 'texts') {
|
|
12584
12590
|
editor.selection(closestToSel(ci));
|
|
12585
12591
|
var text = molecule.texts.get(ci.id);
|
|
12586
|
-
var dialog = editor.event.elementEdit.dispatch(_objectSpread$
|
|
12592
|
+
var dialog = editor.event.elementEdit.dispatch(_objectSpread$P(_objectSpread$P({}, text), {}, {
|
|
12587
12593
|
type: 'text'
|
|
12588
12594
|
}));
|
|
12589
12595
|
dialog.then(function (_ref) {
|
|
@@ -13131,15 +13137,16 @@ var HandTool = function () {
|
|
|
13131
13137
|
return HandTool;
|
|
13132
13138
|
}();
|
|
13133
13139
|
|
|
13134
|
-
function ownKeys$
|
|
13135
|
-
function _objectSpread$
|
|
13140
|
+
function ownKeys$O(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
13141
|
+
function _objectSpread$O(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$O(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$O(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
13136
13142
|
var PasteTool = function () {
|
|
13137
13143
|
function PasteTool(editor, struct) {
|
|
13144
|
+
var _struct$functionalGro;
|
|
13138
13145
|
_classCallCheck(this, PasteTool);
|
|
13139
13146
|
this.editor = editor;
|
|
13140
13147
|
this.editor.selection(null);
|
|
13141
13148
|
this.struct = struct;
|
|
13142
|
-
this.isSingleContractedGroup = struct.isSingleGroup() && !struct.functionalGroups.get(0).isExpanded;
|
|
13149
|
+
this.isSingleContractedGroup = struct.isSingleGroup() && !((_struct$functionalGro = struct.functionalGroups.get(0)) !== null && _struct$functionalGro !== void 0 && _struct$functionalGro.isExpanded);
|
|
13143
13150
|
var rnd = this.editor.render;
|
|
13144
13151
|
var _rnd$clientArea = rnd.clientArea,
|
|
13145
13152
|
clientHeight = _rnd$clientArea.clientHeight,
|
|
@@ -13170,7 +13177,7 @@ var PasteTool = function () {
|
|
|
13170
13177
|
(_this$action = this.action) === null || _this$action === void 0 ? void 0 : _this$action.perform(this.editor.render.ctab);
|
|
13171
13178
|
}
|
|
13172
13179
|
var closestGroupItem = this.editor.findItem(event, ['functionalGroups']);
|
|
13173
|
-
var closestGroup = this.editor.struct().sgroups.get(closestGroupItem.id);
|
|
13180
|
+
var closestGroup = this.editor.struct().sgroups.get(closestGroupItem === null || closestGroupItem === void 0 ? void 0 : closestGroupItem.id);
|
|
13174
13181
|
if (!closestGroupItem || SGroup$1.isSaltOrSolvent(closestGroup === null || closestGroup === void 0 ? void 0 : closestGroup.data.name)) {
|
|
13175
13182
|
var _fromPaste3 = fromPaste(this.editor.render.ctab, this.struct, this.editor.render.page2obj(event)),
|
|
13176
13183
|
_fromPaste4 = _slicedToArray(_fromPaste3, 1),
|
|
@@ -13222,7 +13229,9 @@ var PasteTool = function () {
|
|
|
13222
13229
|
_action = _fromPaste6[0],
|
|
13223
13230
|
pasteItems = _fromPaste6[1];
|
|
13224
13231
|
this.action = _action;
|
|
13225
|
-
this.editor.update(this.action, true
|
|
13232
|
+
this.editor.update(this.action, true, {
|
|
13233
|
+
extendCanvas: false
|
|
13234
|
+
});
|
|
13226
13235
|
this.mergeItems = getMergeItems(this.editor, pasteItems);
|
|
13227
13236
|
this.editor.hover(getHoverToFuse(this.mergeItems));
|
|
13228
13237
|
}
|
|
@@ -13230,7 +13239,7 @@ var PasteTool = function () {
|
|
|
13230
13239
|
}, {
|
|
13231
13240
|
key: "mouseup",
|
|
13232
13241
|
value: function mouseup() {
|
|
13233
|
-
var idsOfItemsMerged = this.mergeItems && _objectSpread$
|
|
13242
|
+
var idsOfItemsMerged = this.mergeItems && _objectSpread$O(_objectSpread$O({}, this.mergeItems.atoms && {
|
|
13234
13243
|
atoms: Array.from(this.mergeItems.atoms.values())
|
|
13235
13244
|
}), this.mergeItems.bonds && {
|
|
13236
13245
|
bonds: Array.from(this.mergeItems.bonds.values())
|
|
@@ -14072,8 +14081,8 @@ var SimpleObjectTool = function () {
|
|
|
14072
14081
|
return SimpleObjectTool;
|
|
14073
14082
|
}();
|
|
14074
14083
|
|
|
14075
|
-
function ownKeys$
|
|
14076
|
-
function _objectSpread$
|
|
14084
|
+
function ownKeys$N(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
14085
|
+
function _objectSpread$N(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$N(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$N(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
14077
14086
|
var TemplateTool = function () {
|
|
14078
14087
|
function TemplateTool(editor, tmpl) {
|
|
14079
14088
|
_classCallCheck(this, TemplateTool);
|
|
@@ -14122,7 +14131,7 @@ var TemplateTool = function () {
|
|
|
14122
14131
|
var ctab = this.editor.render.ctab;
|
|
14123
14132
|
var struct = ctab.molecule;
|
|
14124
14133
|
if (struct.functionalGroups.size) {
|
|
14125
|
-
this.targetGroupsIds = getGroupIdsFromItemArrays(struct, _objectSpread$
|
|
14134
|
+
this.targetGroupsIds = getGroupIdsFromItemArrays(struct, _objectSpread$N(_objectSpread$N({}, (closestItem === null || closestItem === void 0 ? void 0 : closestItem.map) === 'atoms' && {
|
|
14126
14135
|
atoms: [closestItem.id]
|
|
14127
14136
|
}), (closestItem === null || closestItem === void 0 ? void 0 : closestItem.map) === 'bonds' && {
|
|
14128
14137
|
bonds: [closestItem.id]
|
|
@@ -14196,7 +14205,9 @@ var TemplateTool = function () {
|
|
|
14196
14205
|
followAction = _fromPaste2[0],
|
|
14197
14206
|
_pasteItems = _fromPaste2[1];
|
|
14198
14207
|
this.followAction = followAction;
|
|
14199
|
-
this.editor.update(followAction, true
|
|
14208
|
+
this.editor.update(followAction, true, {
|
|
14209
|
+
extendCanvas: false
|
|
14210
|
+
});
|
|
14200
14211
|
if (this.mode === 'fg') {
|
|
14201
14212
|
var skip = getIgnoredGroupItem(this.editor.struct(), _pasteItems);
|
|
14202
14213
|
var _ci = this.editor.findItem(event, this.findItems, skip);
|
|
@@ -14374,7 +14385,7 @@ var TemplateTool = function () {
|
|
|
14374
14385
|
} else {
|
|
14375
14386
|
angle = 0;
|
|
14376
14387
|
}
|
|
14377
|
-
var _fromTemplateOnAtom3 = fromTemplateOnAtom(restruct, this.template, ci.id, angle,
|
|
14388
|
+
var _fromTemplateOnAtom3 = fromTemplateOnAtom(restruct, this.template, ci.id, angle, false);
|
|
14378
14389
|
var _fromTemplateOnAtom4 = _slicedToArray(_fromTemplateOnAtom3, 2);
|
|
14379
14390
|
action = _fromTemplateOnAtom4[0];
|
|
14380
14391
|
pasteItems = _fromTemplateOnAtom4[1];
|
|
@@ -14609,8 +14620,8 @@ var tools = {
|
|
|
14609
14620
|
function _createForOfIteratorHelper$2(o, allowArrayLike) { var it = typeof Symbol !== "undefined" && o[Symbol.iterator] || o["@@iterator"]; if (!it) { if (Array.isArray(o) || (it = _unsupportedIterableToArray$2(o)) || allowArrayLike && o && typeof o.length === "number") { if (it) o = it; var i = 0; var F = function F() {}; return { s: F, n: function n() { if (i >= o.length) return { done: true }; return { done: false, value: o[i++] }; }, e: function e(_e) { throw _e; }, f: F }; } throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method."); } var normalCompletion = true, didErr = false, err; return { s: function s() { it = it.call(o); }, n: function n() { var step = it.next(); normalCompletion = step.done; return step; }, e: function e(_e2) { didErr = true; err = _e2; }, f: function f() { try { if (!normalCompletion && it["return"] != null) it["return"](); } finally { if (didErr) throw err; } } }; }
|
|
14610
14621
|
function _unsupportedIterableToArray$2(o, minLen) { if (!o) return; if (typeof o === "string") return _arrayLikeToArray$2(o, minLen); var n = Object.prototype.toString.call(o).slice(8, -1); if (n === "Object" && o.constructor) n = o.constructor.name; if (n === "Map" || n === "Set") return Array.from(o); if (n === "Arguments" || /^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)) return _arrayLikeToArray$2(o, minLen); }
|
|
14611
14622
|
function _arrayLikeToArray$2(arr, len) { if (len == null || len > arr.length) len = arr.length; for (var i = 0, arr2 = new Array(len); i < len; i++) { arr2[i] = arr[i]; } return arr2; }
|
|
14612
|
-
function ownKeys$
|
|
14613
|
-
function _objectSpread$
|
|
14623
|
+
function ownKeys$M(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
14624
|
+
function _objectSpread$M(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$M(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$M(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
14614
14625
|
function handleHotkeyOverItem(props) {
|
|
14615
14626
|
if (props.newAction.tool === 'eraser') {
|
|
14616
14627
|
handleEraser(props);
|
|
@@ -14669,7 +14680,7 @@ function handleAtomPropsDialog(_ref3) {
|
|
|
14669
14680
|
var atoms = getSelectedAtoms(selection, restruct.molecule);
|
|
14670
14681
|
var changeAtomPromise = editor.event.elementEdit.dispatch(atoms);
|
|
14671
14682
|
updateSelectedAtoms({
|
|
14672
|
-
|
|
14683
|
+
atoms: selection.atoms || [],
|
|
14673
14684
|
editor: editor,
|
|
14674
14685
|
changeAtomPromise: changeAtomPromise
|
|
14675
14686
|
});
|
|
@@ -14787,7 +14798,7 @@ function handleAtomTool(_ref8) {
|
|
|
14787
14798
|
var hoveredItemId = _ref8.hoveredItemId,
|
|
14788
14799
|
newAction = _ref8.newAction,
|
|
14789
14800
|
editor = _ref8.editor;
|
|
14790
|
-
var atomProps = _objectSpread$
|
|
14801
|
+
var atomProps = _objectSpread$M({}, newAction.opts);
|
|
14791
14802
|
var updatedAtoms = fromAtomsAttrs(editor.render.ctab, hoveredItemId, atomProps, true);
|
|
14792
14803
|
editor.update(updatedAtoms);
|
|
14793
14804
|
}
|
|
@@ -15182,8 +15193,8 @@ var mediaSizes$1 = {
|
|
|
15182
15193
|
var styles$d = {"button-common-styles":"Dialog-module_button-common-styles__HcaFV","scrollbar":"Dialog-module_scrollbar__9Iy27","dialog":"Dialog-module_dialog__IafFQ","hide":"Dialog-module_hide__6R16B","header":"Dialog-module_header__T7-24","btnContainer":"Dialog-module_btnContainer__TOLPx","buttonTop":"Dialog-module_buttonTop__ZhwZQ","closeButton":"Dialog-module_closeButton__Ch6UT","footer":"Dialog-module_footer__NTq5o","ok":"Dialog-module_ok__T4j7Z","cancel":"Dialog-module_cancel__RcR-D","withDivider":"Dialog-module_withDivider__8LsbA","body":"Dialog-module_body__YgzDR","withMargin":"Dialog-module_withMargin__SDH61"};
|
|
15183
15194
|
|
|
15184
15195
|
var _excluded$s = ["children", "title", "params", "result", "valid", "buttons", "headerContent", "footerContent", "className", "buttonsNameMap", "needMargin", "withDivider", "focusable"];
|
|
15185
|
-
function ownKeys$
|
|
15186
|
-
function _objectSpread$
|
|
15196
|
+
function ownKeys$L(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
15197
|
+
function _objectSpread$L(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$L(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$L(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
15187
15198
|
var Dialog = function Dialog(props) {
|
|
15188
15199
|
var children = props.children,
|
|
15189
15200
|
title = props.title,
|
|
@@ -15238,7 +15249,7 @@ var Dialog = function Dialog(props) {
|
|
|
15238
15249
|
event.stopPropagation();
|
|
15239
15250
|
}
|
|
15240
15251
|
};
|
|
15241
|
-
return jsxs("div", _objectSpread$
|
|
15252
|
+
return jsxs("div", _objectSpread$L(_objectSpread$L({
|
|
15242
15253
|
ref: dialogRef,
|
|
15243
15254
|
role: "dialog",
|
|
15244
15255
|
onSubmit: function onSubmit(event) {
|
|
@@ -15295,8 +15306,8 @@ var LoadingCircles = function LoadingCircles() {
|
|
|
15295
15306
|
};
|
|
15296
15307
|
|
|
15297
15308
|
var _excluded$r = ["id", "dist"];
|
|
15298
|
-
function ownKeys$
|
|
15299
|
-
function _objectSpread$
|
|
15309
|
+
function ownKeys$K(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
15310
|
+
function _objectSpread$K(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$K(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$K(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
15300
15311
|
function _createForOfIteratorHelper$1(o, allowArrayLike) { var it = typeof Symbol !== "undefined" && o[Symbol.iterator] || o["@@iterator"]; if (!it) { if (Array.isArray(o) || (it = _unsupportedIterableToArray$1(o)) || allowArrayLike && o && typeof o.length === "number") { if (it) o = it; var i = 0; var F = function F() {}; return { s: F, n: function n() { if (i >= o.length) return { done: true }; return { done: false, value: o[i++] }; }, e: function e(_e) { throw _e; }, f: F }; } throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method."); } var normalCompletion = true, didErr = false, err; return { s: function s() { it = it.call(o); }, n: function n() { var step = it.next(); normalCompletion = step.done; return step; }, e: function e(_e2) { didErr = true; err = _e2; }, f: function f() { try { if (!normalCompletion && it["return"] != null) it["return"](); } finally { if (didErr) throw err; } } }; }
|
|
15301
15312
|
function _unsupportedIterableToArray$1(o, minLen) { if (!o) return; if (typeof o === "string") return _arrayLikeToArray$1(o, minLen); var n = Object.prototype.toString.call(o).slice(8, -1); if (n === "Object" && o.constructor) n = o.constructor.name; if (n === "Map" || n === "Set") return Array.from(o); if (n === "Arguments" || /^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)) return _arrayLikeToArray$1(o, minLen); }
|
|
15302
15313
|
function _arrayLikeToArray$1(arr, len) { if (len == null || len > arr.length) len = arr.length; for (var i = 0, arr2 = new Array(len); i < len; i++) { arr2[i] = arr[i]; } return arr2; }
|
|
@@ -15651,7 +15662,7 @@ function findClosestItem(restruct, pos, maps, skip, scale) {
|
|
|
15651
15662
|
var id = item.id,
|
|
15652
15663
|
dist = item.dist,
|
|
15653
15664
|
other = _objectWithoutProperties(item, _excluded$r);
|
|
15654
|
-
return _objectSpread$
|
|
15665
|
+
return _objectSpread$K({
|
|
15655
15666
|
map: mp,
|
|
15656
15667
|
id: id,
|
|
15657
15668
|
dist: dist
|
|
@@ -15926,6 +15937,8 @@ function getValidInputOnly(struct, atoms, bonds) {
|
|
|
15926
15937
|
};
|
|
15927
15938
|
}
|
|
15928
15939
|
|
|
15940
|
+
function ownKeys$J(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
15941
|
+
function _objectSpread$J(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$J(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$J(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
15929
15942
|
function _classPrivateFieldInitSpec(obj, privateMap, value) { _checkPrivateRedeclaration(obj, privateMap); privateMap.set(obj, value); }
|
|
15930
15943
|
function _checkPrivateRedeclaration(obj, privateCollection) { if (privateCollection.has(obj)) { throw new TypeError("Cannot initialize the same private elements twice on an object"); } }
|
|
15931
15944
|
var SCALE = 40;
|
|
@@ -15990,7 +16003,8 @@ var Editor$3 = function () {
|
|
|
15990
16003
|
enhancedStereoEdit: new PipelineSubscription(),
|
|
15991
16004
|
confirm: new PipelineSubscription(),
|
|
15992
16005
|
cursor: new PipelineSubscription(),
|
|
15993
|
-
showInfo: new PipelineSubscription()
|
|
16006
|
+
showInfo: new PipelineSubscription(),
|
|
16007
|
+
apiSettings: new PipelineSubscription()
|
|
15994
16008
|
};
|
|
15995
16009
|
domEventSetup(this, clientArea);
|
|
15996
16010
|
}
|
|
@@ -16085,6 +16099,8 @@ var Editor$3 = function () {
|
|
|
16085
16099
|
}, {
|
|
16086
16100
|
key: "setOptions",
|
|
16087
16101
|
value: function setOptions(opts) {
|
|
16102
|
+
var options = JSON.parse(opts);
|
|
16103
|
+
this.event.apiSettings.dispatch(_objectSpread$J(_objectSpread$J({}, this.options()), options));
|
|
16088
16104
|
return this.render.updateOptions(opts);
|
|
16089
16105
|
}
|
|
16090
16106
|
}, {
|
|
@@ -16171,8 +16187,11 @@ var Editor$3 = function () {
|
|
|
16171
16187
|
}, {
|
|
16172
16188
|
key: "update",
|
|
16173
16189
|
value: function update(action, ignoreHistory) {
|
|
16190
|
+
var options = arguments.length > 2 && arguments[2] !== undefined ? arguments[2] : {
|
|
16191
|
+
extendCanvas: true
|
|
16192
|
+
};
|
|
16174
16193
|
if (action === true) {
|
|
16175
|
-
this.render.update(true);
|
|
16194
|
+
this.render.update(true, null, options);
|
|
16176
16195
|
} else {
|
|
16177
16196
|
if (!ignoreHistory && !action.isDummy()) {
|
|
16178
16197
|
this.historyStack.splice(this.historyPtr, HISTORY_SIZE + 1, action);
|
|
@@ -16182,7 +16201,7 @@ var Editor$3 = function () {
|
|
|
16182
16201
|
this.historyPtr = this.historyStack.length;
|
|
16183
16202
|
this.event.change.dispatch(action);
|
|
16184
16203
|
}
|
|
16185
|
-
this.render.update();
|
|
16204
|
+
this.render.update(false, null, options);
|
|
16186
16205
|
}
|
|
16187
16206
|
}
|
|
16188
16207
|
}, {
|
|
@@ -16560,9 +16579,7 @@ var useAtomEdit = function useAtomEdit() {
|
|
|
16560
16579
|
atoms = mapAtomIdsToAtoms(atomIds, molecule);
|
|
16561
16580
|
newAtom = editor.event.elementEdit.dispatch(atoms);
|
|
16562
16581
|
updateSelectedAtoms({
|
|
16563
|
-
|
|
16564
|
-
atoms: atoms
|
|
16565
|
-
},
|
|
16582
|
+
atoms: atomIds,
|
|
16566
16583
|
changeAtomPromise: newAtom,
|
|
16567
16584
|
editor: editor
|
|
16568
16585
|
});
|
|
@@ -17126,6 +17143,9 @@ var ContextMenuTrigger = function ContextMenuTrigger(_ref) {
|
|
|
17126
17143
|
var selection = editor.selection();
|
|
17127
17144
|
var functionalGroupsInSelection = getSelectedFunctionalGroups();
|
|
17128
17145
|
var showProps = null;
|
|
17146
|
+
if (selection && !selection.bonds && !selection.atoms) {
|
|
17147
|
+
return;
|
|
17148
|
+
}
|
|
17129
17149
|
if (selection) {
|
|
17130
17150
|
if (functionalGroupsInSelection.size > 0) {
|
|
17131
17151
|
var functionalGroups = Array.from(functionalGroupsInSelection.values());
|
|
@@ -17320,6 +17340,9 @@ function getPanelPositionRelativeToRect(clientX, clientY, sGroup, render, width,
|
|
|
17320
17340
|
var viewportLeftLimit = BAR_PANEL_SIZE * LEFT_PADDING_MULTIPLIER + width;
|
|
17321
17341
|
var viewportBottomLimit = (render === null || render === void 0 ? void 0 : (_render$clientArea = render.clientArea) === null || _render$clientArea === void 0 ? void 0 : _render$clientArea.clientHeight) - BAR_PANEL_SIZE - height;
|
|
17322
17342
|
var viewportRightLimit = (render === null || render === void 0 ? void 0 : (_render$clientArea2 = render.clientArea) === null || _render$clientArea2 === void 0 ? void 0 : _render$clientArea2.clientWidth) - BAR_PANEL_SIZE - width;
|
|
17343
|
+
if (!sGroup.hovering) {
|
|
17344
|
+
return null;
|
|
17345
|
+
}
|
|
17323
17346
|
var rectCoords = (_sGroup$hovering$attr = sGroup.hovering.attrs) === null || _sGroup$hovering$attr === void 0 ? void 0 : (_sGroup$hovering$attr2 = _sGroup$hovering$attr.path) === null || _sGroup$hovering$attr2 === void 0 ? void 0 : _sGroup$hovering$attr2.map(function (line) {
|
|
17324
17347
|
return line.slice(1);
|
|
17325
17348
|
});
|
|
@@ -17518,7 +17541,7 @@ var InfoPanel$1 = connect(function (store) {
|
|
|
17518
17541
|
};
|
|
17519
17542
|
})(InfoPanel);
|
|
17520
17543
|
|
|
17521
|
-
var _excluded$p = ["Tag", "struct", "tool", "toolOpts", "options", "onInit", "onSelectionChange", "onElementEdit", "onEnhancedStereoEdit", "onQuickEdit", "onBondEdit", "onRgroupEdit", "onSgroupEdit", "onRemoveFG", "onMessage", "onAromatizeStruct", "onDearomatizeStruct", "onAttachEdit", "indigoVerification", "onCipChange", "className", "onConfirm", "onShowInfo", "showAttachmentPoints"];
|
|
17544
|
+
var _excluded$p = ["Tag", "struct", "tool", "toolOpts", "options", "onInit", "onSelectionChange", "onElementEdit", "onEnhancedStereoEdit", "onQuickEdit", "onBondEdit", "onRgroupEdit", "onSgroupEdit", "onRemoveFG", "onMessage", "onAromatizeStruct", "onDearomatizeStruct", "onAttachEdit", "indigoVerification", "onCipChange", "className", "onConfirm", "onShowInfo", "onApiSettings", "showAttachmentPoints"];
|
|
17522
17545
|
function ownKeys$B(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
17523
17546
|
function _objectSpread$B(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$B(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$B(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
17524
17547
|
function _createSuper$9(Derived) { var hasNativeReflectConstruct = _isNativeReflectConstruct$9(); return function _createSuperInternal() { var Super = _getPrototypeOf(Derived), result; if (hasNativeReflectConstruct) { var NewTarget = _getPrototypeOf(this).constructor; result = Reflect.construct(Super, arguments, NewTarget); } else { result = Super.apply(this, arguments); } return _possibleConstructorReturn(this, result); }; }
|
|
@@ -17688,6 +17711,7 @@ var StructEditor = function (_Component) {
|
|
|
17688
17711
|
var className = _this$props.className;
|
|
17689
17712
|
_this$props.onConfirm;
|
|
17690
17713
|
_this$props.onShowInfo;
|
|
17714
|
+
_this$props.onApiSettings;
|
|
17691
17715
|
_this$props.showAttachmentPoints;
|
|
17692
17716
|
var props = _objectWithoutProperties(_this$props, _excluded$p);
|
|
17693
17717
|
var _this$state = this.state,
|
|
@@ -18391,10 +18415,13 @@ function Label(_ref) {
|
|
|
18391
18415
|
title = _ref.title,
|
|
18392
18416
|
children = _ref.children,
|
|
18393
18417
|
props = _objectWithoutProperties(_ref, _excluded2$3);
|
|
18418
|
+
var tooltip = props.tooltip ? props.tooltip : null;
|
|
18394
18419
|
return jsxs("label", _objectSpread$z(_objectSpread$z({}, props), {}, {
|
|
18395
18420
|
children: [title && labelPos !== 'after' ? jsx("span", {
|
|
18421
|
+
title: tooltip,
|
|
18396
18422
|
children: title
|
|
18397
18423
|
}) : '', children, title && labelPos === 'after' ? jsx("span", {
|
|
18424
|
+
title: tooltip,
|
|
18398
18425
|
children: title
|
|
18399
18426
|
}) : '']
|
|
18400
18427
|
}));
|
|
@@ -18437,6 +18464,7 @@ function Field(props) {
|
|
|
18437
18464
|
error: dataError,
|
|
18438
18465
|
title: rest.title || desc.title,
|
|
18439
18466
|
labelPos: labelPos,
|
|
18467
|
+
tooltip: rest === null || rest === void 0 ? void 0 : rest.tooltip,
|
|
18440
18468
|
children: [jsx("span", {
|
|
18441
18469
|
className: classes$z.inputWrapper,
|
|
18442
18470
|
onMouseEnter: handlePopoverOpen,
|
|
@@ -19022,6 +19050,7 @@ var fieldGroups = {
|
|
|
19022
19050
|
andFlagLabel: 'Stereochemistry',
|
|
19023
19051
|
orFlagLabel: 'Stereochemistry',
|
|
19024
19052
|
mixedFlagLabel: 'Stereochemistry',
|
|
19053
|
+
ignoreChiralFlag: 'Stereochemistry',
|
|
19025
19054
|
carbonExplicitly: 'Atoms',
|
|
19026
19055
|
showCharge: 'Atoms',
|
|
19027
19056
|
showValence: 'Atoms',
|
|
@@ -19173,6 +19202,9 @@ var SettingsDialog = function SettingsDialog(props) {
|
|
|
19173
19202
|
name: "orFlagLabel"
|
|
19174
19203
|
}), jsx(Field, {
|
|
19175
19204
|
name: "mixedFlagLabel"
|
|
19205
|
+
}), jsx(Field, {
|
|
19206
|
+
name: "ignoreChiralFlag",
|
|
19207
|
+
tooltip: "Ignore chiral flag while loading from molfiles. By default all the stereo will be ABS"
|
|
19176
19208
|
})]
|
|
19177
19209
|
})
|
|
19178
19210
|
};
|
|
@@ -20681,7 +20713,7 @@ var ViewSwitcher = function ViewSwitcher(props) {
|
|
|
20681
20713
|
}
|
|
20682
20714
|
};
|
|
20683
20715
|
|
|
20684
|
-
var _excluded$9 = ["server", "onImageUpload", "errorHandler", "isAnalyzingFile", "isRecognizeDisabled"];
|
|
20716
|
+
var _excluded$9 = ["server", "onImageUpload", "errorHandler", "isAnalyzingFile", "isRecognizeDisabled", "ignoreChiralFlag"];
|
|
20685
20717
|
function ownKeys$l(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
20686
20718
|
function _objectSpread$l(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$l(Object(source), !0).forEach(function (key) { _defineProperty(target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$l(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
20687
20719
|
var MODAL_STATES = {
|
|
@@ -20722,8 +20754,9 @@ var Open = function Open(props) {
|
|
|
20722
20754
|
onImageUpload = props.onImageUpload,
|
|
20723
20755
|
errorHandler = props.errorHandler,
|
|
20724
20756
|
isAnalyzingFile = props.isAnalyzingFile,
|
|
20725
|
-
isRecognizeDisabled = props.isRecognizeDisabled
|
|
20726
|
-
|
|
20757
|
+
isRecognizeDisabled = props.isRecognizeDisabled;
|
|
20758
|
+
props.ignoreChiralFlag;
|
|
20759
|
+
var rest = _objectWithoutProperties(props, _excluded$9);
|
|
20727
20760
|
var _useState = useState(''),
|
|
20728
20761
|
_useState2 = _slicedToArray(_useState, 2),
|
|
20729
20762
|
structStr = _useState2[0],
|
|
@@ -20821,7 +20854,8 @@ var mapStateToProps$4 = function mapStateToProps(state) {
|
|
|
20821
20854
|
server: state.server,
|
|
20822
20855
|
errorHandler: state.editor.errorHandler,
|
|
20823
20856
|
isRecognizeDisabled: (_state$actionState$re = state.actionState.recognize) === null || _state$actionState$re === void 0 ? void 0 : _state$actionState$re.disabled,
|
|
20824
|
-
isAnalyzingFile: state.requestsStatuses.isAnalyzingFile
|
|
20857
|
+
isAnalyzingFile: state.requestsStatuses.isAnalyzingFile,
|
|
20858
|
+
ignoreChiralFlag: state.editor.render.options.ignoreChiralFlag
|
|
20825
20859
|
};
|
|
20826
20860
|
};
|
|
20827
20861
|
var mapDispatchToProps$5 = function mapDispatchToProps(dispatch) {
|
|
@@ -21031,7 +21065,8 @@ var SaveDialog = function (_Component) {
|
|
|
21031
21065
|
struct = _this$props.struct,
|
|
21032
21066
|
server = _this$props.server,
|
|
21033
21067
|
options = _this$props.options,
|
|
21034
|
-
formState = _this$props.formState
|
|
21068
|
+
formState = _this$props.formState,
|
|
21069
|
+
ignoreChiralFlag = _this$props.ignoreChiralFlag;
|
|
21035
21070
|
var errorHandler = _this.context.errorHandler;
|
|
21036
21071
|
if (_this.isImageFormat(type)) {
|
|
21037
21072
|
var ketSerialize = new KetSerializer();
|
|
@@ -21063,7 +21098,9 @@ var SaveDialog = function (_Component) {
|
|
|
21063
21098
|
isLoading: true
|
|
21064
21099
|
});
|
|
21065
21100
|
var factory = new FormatterFactory(server);
|
|
21066
|
-
var service = factory.create(type, options)
|
|
21101
|
+
var service = factory.create(type, _objectSpread$j(_objectSpread$j({}, options), {}, {
|
|
21102
|
+
ignoreChiralFlag: ignoreChiralFlag
|
|
21103
|
+
}));
|
|
21067
21104
|
return service.getStructureFromStructAsync(struct).then(function (structStr) {
|
|
21068
21105
|
_this.setState({
|
|
21069
21106
|
tabIndex: 0,
|
|
@@ -21345,7 +21382,8 @@ var mapStateToProps$3 = function mapStateToProps(state) {
|
|
|
21345
21382
|
options: state.options.getServerSettings(),
|
|
21346
21383
|
formState: state.modal.form,
|
|
21347
21384
|
moleculeErrors: state.modal.form.moleculeErrors,
|
|
21348
|
-
checkState: state.options.check
|
|
21385
|
+
checkState: state.options.check,
|
|
21386
|
+
ignoreChiralFlag: state.editor.render.options.ignoreChiralFlag
|
|
21349
21387
|
};
|
|
21350
21388
|
};
|
|
21351
21389
|
var mapDispatchToProps$4 = function mapDispatchToProps(dispatch) {
|
|
@@ -23839,6 +23877,9 @@ function initEditor(dispatch, getState) {
|
|
|
23839
23877
|
sGroup: null
|
|
23840
23878
|
});
|
|
23841
23879
|
}
|
|
23880
|
+
},
|
|
23881
|
+
onApiSettings: function onApiSettings(payload) {
|
|
23882
|
+
return dispatch(saveSettings(payload));
|
|
23842
23883
|
}
|
|
23843
23884
|
};
|
|
23844
23885
|
}
|
|
@@ -23941,14 +23982,7 @@ var KetcherBuilder = function () {
|
|
|
23941
23982
|
while (1) {
|
|
23942
23983
|
switch (_context.prev = _context.next) {
|
|
23943
23984
|
case 0:
|
|
23944
|
-
this.structService = createApi(structServiceProvider,
|
|
23945
|
-
'smart-layout': true,
|
|
23946
|
-
'ignore-stereochemistry-errors': true,
|
|
23947
|
-
'mass-skip-error-on-pseudoatoms': false,
|
|
23948
|
-
'gross-formula-add-rsites': true,
|
|
23949
|
-
'aromatize-skip-superatoms': true,
|
|
23950
|
-
'dearomatize-on-load': false
|
|
23951
|
-
});
|
|
23985
|
+
this.structService = createApi(structServiceProvider, DefaultStructServiceOptions);
|
|
23952
23986
|
case 1:
|
|
23953
23987
|
case "end":
|
|
23954
23988
|
return _context.stop();
|
|
@@ -23981,8 +24015,8 @@ var KetcherBuilder = function () {
|
|
|
23981
24015
|
initApp(element, staticResourcesUrl, {
|
|
23982
24016
|
buttons: buttons || {},
|
|
23983
24017
|
errorHandler: errorHandler || null,
|
|
23984
|
-
version: "2.9.0-rc.
|
|
23985
|
-
buildDate: "2023-03-
|
|
24018
|
+
version: "2.9.0-rc.4" ,
|
|
24019
|
+
buildDate: "2023-03-20T17:32:42" ,
|
|
23986
24020
|
buildNumber: ''
|
|
23987
24021
|
}, structService, resolve);
|
|
23988
24022
|
});
|