ketcher-react 2.9.0-rc.2 → 2.9.0-rc.3
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 +196 -173
- package/dist/index.js.map +1 -1
- package/dist/index.modern.js +197 -174
- package/dist/index.modern.js.map +1 -1
- package/dist/script/editor/Editor.d.ts +1 -0
- package/dist/script/ui/state/editor/index.d.ts +1 -0
- 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.js
CHANGED
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@@ -462,8 +462,8 @@ function exec(action) {
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return enabled;
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}
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-
function ownKeys$
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-
function _objectSpread$
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465
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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; }
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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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1g(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
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var editor = {
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resetToSelect: {
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title: 'Reset to Select Tool',
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@@ -546,6 +546,12 @@ var render = {
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type: 'string',
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"default": 'Mixed'
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},
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ignoreChiralFlag: {
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title: 'Ignore the chiral flag',
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type: 'boolean',
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description: 'slider',
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"default": false
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},
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orFlagLabel: {
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title: 'Text of OR flag',
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type: 'string',
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@@ -711,7 +717,7 @@ var optionsSchema = {
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title: 'Settings',
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type: 'object',
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required: [],
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-
properties: _objectSpread$
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properties: _objectSpread$1g(_objectSpread$1g(_objectSpread$1g(_objectSpread$1g(_objectSpread$1g({}, editor), render), server), debug), miew)
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};
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function getDefaultOptions() {
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if (!optionsSchema.properties) return {};
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@@ -772,8 +778,8 @@ var storage = {
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}
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};
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-
function ownKeys$
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-
function _objectSpread$
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+
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; }
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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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1f(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
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var initOptionsState = {
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app: {
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server: false,
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@@ -870,27 +876,27 @@ function optionsReducer() {
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var action = arguments.length > 1 ? arguments[1] : undefined;
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var type = action.type,
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data = action.data;
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-
if (type === 'APP_OPTIONS') return _objectSpread$
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app: _objectSpread$
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if (type === 'APP_OPTIONS') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
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app: _objectSpread$1f(_objectSpread$1f({}, state.app), data)
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});
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-
if (type === 'SAVE_SETTINGS') return _objectSpread$
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if (type === 'SAVE_SETTINGS') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
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settings: data
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});
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-
if (type === 'SAVE_CHECK_OPTS') return _objectSpread$
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if (type === 'SAVE_CHECK_OPTS') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
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check: data
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});
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if (type === 'CHANGE_ANALYSE') return _objectSpread$
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analyse: _objectSpread$
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if (type === 'CHANGE_ANALYSE') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
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analyse: _objectSpread$1f(_objectSpread$1f(_objectSpread$1f({}, state.analyse), data), {}, {
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loading: false
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})
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});
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-
if (type === 'ANALYSE_LOADING') return _objectSpread$
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-
analyse: _objectSpread$
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if (type === 'ANALYSE_LOADING') return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
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analyse: _objectSpread$1f(_objectSpread$1f({}, state.analyse), {}, {
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loading: true
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})
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});
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-
if (recognizeActions.includes(type)) return _objectSpread$
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-
recognize: _objectSpread$
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if (recognizeActions.includes(type)) return _objectSpread$1f(_objectSpread$1f({}, state), {}, {
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recognize: _objectSpread$1f(_objectSpread$1f({}, state.recognize), data)
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});
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return state;
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}
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@@ -1194,8 +1200,8 @@ function getSdataDefault() {
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return schema[context][fieldName] ? schema[context][fieldName].properties.fieldValue["default"] : '';
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}
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-
function ownKeys$
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-
function _objectSpread$
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+
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; }
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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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1e(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
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var initSdata = function initSdata(schema) {
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var isCustomShema = schema.key === 'Custom';
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var context = isCustomShema ? getSdataDefault(sdataCustomSchema, 'context') : getSdataDefault(sdataSchema);
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@@ -1216,7 +1222,7 @@ var initSdata = function initSdata(schema) {
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};
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function sdataReducer(state, action) {
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if (action.data.result.init) {
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-
return correctErrors(_objectSpread$
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return correctErrors(_objectSpread$1e(_objectSpread$1e({}, state), {}, {
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result: Object.assign({}, state.result, action.data.result)
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}), action.data);
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}
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@@ -1224,7 +1230,7 @@ function sdataReducer(state, action) {
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var actionFieldName = action.data.result.fieldName;
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var newstate = null;
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if (actionContext !== state.result.context) newstate = onContextChange(state, action.data.result);else if (actionFieldName !== state.result.fieldName) newstate = onFieldNameChange(state, action.data.result);
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-
newstate = newstate || _objectSpread$
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newstate = newstate || _objectSpread$1e(_objectSpread$1e({}, state), {}, {
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result: Object.assign({}, state.result, action.data.result)
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});
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return correctErrors(newstate, action.data);
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@@ -1248,7 +1254,7 @@ var onContextChange = function onContextChange(state, payload) {
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var fValue = fieldValue;
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if (fValue === state.result.fieldValue) fValue = getSdataDefault(sdataCustomSchema, 'fieldValue');
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return {
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-
result: _objectSpread$
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result: _objectSpread$1e(_objectSpread$1e({}, payload), {}, {
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context: context,
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fieldName: fieldName,
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fieldValue: fValue
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@@ -1262,7 +1268,7 @@ var onFieldNameChange = function onFieldNameChange(state, payload) {
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if (sdataSchema[context][fieldName]) fieldValue = getSdataDefault(sdataSchema, context, fieldName);
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if (fieldValue === state.result.fieldValue && sdataSchema[context][state.result.fieldName]) fieldValue = '';
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return {
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result: _objectSpread$
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result: _objectSpread$1e(_objectSpread$1e({}, payload), {}, {
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fieldName: fieldName,
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fieldValue: fieldValue
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})
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@@ -1395,8 +1401,8 @@ function formReducer(state, action) {
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var INDIGO_VERIFICATION = 'INDIGO_VERIFICATION';
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var ANALYZING_FILE = 'ANALYZING_FILE';
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function ownKeys$
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function _objectSpread$
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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; }
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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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1d(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
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function indigoVerification(data) {
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return {
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type: INDIGO_VERIFICATION,
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@@ -1421,13 +1427,13 @@ function requestReducer () {
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switch (type) {
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case INDIGO_VERIFICATION:
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{
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return _objectSpread$
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return _objectSpread$1d(_objectSpread$1d({}, state), {}, {
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indigoVerification: data
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});
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}
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case ANALYZING_FILE:
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{
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return _objectSpread$
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return _objectSpread$1d(_objectSpread$1d({}, state), {}, {
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isAnalyzingFile: data
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});
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}
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@@ -1443,8 +1449,8 @@ var supportedSGroupTypes = {
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DAT: 'DAT'
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};
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function ownKeys$
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function _objectSpread$
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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; }
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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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1c(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
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var atom = {
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title: 'Atom',
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type: 'object',
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title: 'SGroup',
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type: 'object',
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required: ['type'],
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oneOf: [_objectSpread$
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oneOf: [_objectSpread$1c({}, sdataCustomSchema), {
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key: 'MUL',
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title: 'Multiple group',
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type: 'object',
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@@ -1692,12 +1698,12 @@ var attachSchema = {
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};
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var _excluded$D = ["type", "radiobuttons"];
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function ownKeys$
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function _objectSpread$
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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; }
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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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1b(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
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var DefaultStereoGroupNumber = 1;
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function fromElement(selem) {
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if (selem.label === 'R#') {
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return _objectSpread$
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return _objectSpread$1b({
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type: 'rlabel',
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values: fromRlabel(selem.rglabel)
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}, selem);
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@@ -1857,7 +1863,7 @@ function fromBond(sbond) {
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};
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}
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function toBond(bond) {
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return _objectSpread$
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return _objectSpread$1b({
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topology: bond.topology,
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reactingCenterStatus: bond.center
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}, toBondType(bond.type));
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@@ -1952,7 +1958,7 @@ function toSgroup(sgroup) {
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var type = sgroup.type,
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radiobuttons = sgroup.radiobuttons,
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props = _objectWithoutProperties__default["default"](sgroup, _excluded$D);
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var attrs = _objectSpread$
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var attrs = _objectSpread$1b({}, props);
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var absolute = 'absolute';
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var attached = 'attached';
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switch (radiobuttons) {
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@@ -2534,8 +2540,8 @@ var tools$1 = typeSchema$1["enum"].reduce(function (res, type, i) {
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var KETCHER_INIT_EVENT_NAME = 'ketcher-init';
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var KETCHER_SAVED_SETTINGS_KEY = 'ketcher_editor_saved_settings';
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function ownKeys$
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function _objectSpread$
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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; }
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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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$1a(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
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var SettingsManager = function () {
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function SettingsManager() {
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_classCallCheck__default["default"](this, SettingsManager);
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@@ -2566,7 +2572,7 @@ var SettingsManager = function () {
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},
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set: function set(selectionTool) {
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var settings = this.getSettings();
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-
this.saveSettings(_objectSpread$
|
|
2575
|
+
this.saveSettings(_objectSpread$1a(_objectSpread$1a({}, settings), {}, {
|
|
2570
2576
|
selectionTool: selectionTool
|
|
2571
2577
|
}));
|
|
2572
2578
|
}
|
|
@@ -2575,8 +2581,8 @@ var SettingsManager = function () {
|
|
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2575
2581
|
}();
|
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2576
2582
|
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2577
2583
|
var _excluded$C = ["rescale", "fragment"];
|
|
2578
|
-
function ownKeys$
|
|
2579
|
-
function _objectSpread$
|
|
2584
|
+
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; }
|
|
2585
|
+
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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$19(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
2580
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|
function onAction(action) {
|
|
2581
2587
|
if (action && action.dialog) {
|
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2582
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|
return {
|
|
@@ -2626,8 +2632,9 @@ function load(struct, options) {
|
|
|
2626
2632
|
server = state.server;
|
|
2627
2633
|
errorHandler = editor.errorHandler;
|
|
2628
2634
|
options = options || {};
|
|
2629
|
-
options = _objectSpread$
|
|
2630
|
-
'dearomatize-on-load': editor.options()['dearomatize-on-load']
|
|
2635
|
+
options = _objectSpread$19(_objectSpread$19({}, options), {}, {
|
|
2636
|
+
'dearomatize-on-load': editor.options()['dearomatize-on-load'],
|
|
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|
+
ignoreChiralFlag: editor.options().ignoreChiralFlag
|
|
2631
2638
|
});
|
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2632
2639
|
dispatch(setAnalyzingFile(true));
|
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|
_context.prev = 7;
|
|
@@ -3066,7 +3073,7 @@ var zoom = {
|
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3066
3073
|
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3067
3074
|
var openHelpLink = function openHelpLink() {
|
|
3068
3075
|
var _window$open;
|
|
3069
|
-
return (_window$open = window.open("https://github.com/epam/ketcher/blob/".concat("v2.9.0-rc.
|
|
3076
|
+
return (_window$open = window.open("https://github.com/epam/ketcher/blob/".concat("v2.9.0-rc.3\n", "/documentation/help.md#ketcher-overview"))) === null || _window$open === void 0 ? void 0 : _window$open.focus();
|
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|
};
|
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|
var help = {
|
|
3072
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|
help: {
|
|
@@ -3127,9 +3134,9 @@ var fullscreen = {
|
|
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3127
3134
|
}
|
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3128
3135
|
};
|
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3129
3136
|
|
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3130
|
-
function ownKeys$
|
|
3131
|
-
function _objectSpread$
|
|
3132
|
-
var config = _objectSpread$
|
|
3137
|
+
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; }
|
|
3138
|
+
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__default["default"](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; }
|
|
3139
|
+
var config = _objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18(_objectSpread$18({
|
|
3133
3140
|
clear: {
|
|
3134
3141
|
shortcut: 'Mod+Delete',
|
|
3135
3142
|
title: 'Clear Canvas',
|
|
@@ -7036,13 +7043,13 @@ function findIconByName(name) {
|
|
|
7036
7043
|
}
|
|
7037
7044
|
|
|
7038
7045
|
var _excluded$B = ["name"];
|
|
7039
|
-
function ownKeys$
|
|
7040
|
-
function _objectSpread$
|
|
7046
|
+
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; }
|
|
7047
|
+
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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$17(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7041
7048
|
function Icon(_ref) {
|
|
7042
7049
|
var name = _ref.name,
|
|
7043
7050
|
props = _objectWithoutProperties__default["default"](_ref, _excluded$B);
|
|
7044
7051
|
var Component = findIconByName(name);
|
|
7045
|
-
return jsxRuntime.jsx(Component, _objectSpread$
|
|
7052
|
+
return jsxRuntime.jsx(Component, _objectSpread$17({}, props));
|
|
7046
7053
|
}
|
|
7047
7054
|
|
|
7048
7055
|
var classes$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"};
|
|
@@ -7336,8 +7343,8 @@ function usePortalStyle(_ref) {
|
|
|
7336
7343
|
return [portalStyle];
|
|
7337
7344
|
}
|
|
7338
7345
|
|
|
7339
|
-
function ownKeys$
|
|
7340
|
-
function _objectSpread$
|
|
7346
|
+
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; }
|
|
7347
|
+
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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$16(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7341
7348
|
var ToolbarMultiToolItem = function ToolbarMultiToolItem(props) {
|
|
7342
7349
|
var id = props.id,
|
|
7343
7350
|
options = props.options,
|
|
@@ -7408,7 +7415,7 @@ var ToolbarMultiToolItem = function ToolbarMultiToolItem(props) {
|
|
|
7408
7415
|
return displayMultiToolItem ? jsxRuntime.jsxs("div", {
|
|
7409
7416
|
ref: ref,
|
|
7410
7417
|
className: classes$K.root,
|
|
7411
|
-
children: [jsxRuntime.jsx(ActionButton, _objectSpread$
|
|
7418
|
+
children: [jsxRuntime.jsx(ActionButton, _objectSpread$16(_objectSpread$16({}, actionButtonProps), {}, {
|
|
7412
7419
|
className: className,
|
|
7413
7420
|
name: currentId,
|
|
7414
7421
|
action: config[currentId],
|
|
@@ -7508,8 +7515,8 @@ var TemplatesList = function TemplatesList(props) {
|
|
|
7508
7515
|
var classes$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"};
|
|
7509
7516
|
|
|
7510
7517
|
var _excluded$A = ["className"];
|
|
7511
|
-
function ownKeys$
|
|
7512
|
-
function _objectSpread$
|
|
7518
|
+
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; }
|
|
7519
|
+
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__default["default"](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; }
|
|
7513
7520
|
var Group$1 = function Group(_ref) {
|
|
7514
7521
|
var children = _ref.children,
|
|
7515
7522
|
className = _ref.className;
|
|
@@ -7535,7 +7542,7 @@ var BottomToolbar = function BottomToolbar(props) {
|
|
|
7535
7542
|
onAction: onAction
|
|
7536
7543
|
})
|
|
7537
7544
|
}), jsxRuntime.jsx(Group$1, {
|
|
7538
|
-
children: jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
7545
|
+
children: jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$15({
|
|
7539
7546
|
id: "template-lib"
|
|
7540
7547
|
}, rest))
|
|
7541
7548
|
})]
|
|
@@ -7629,15 +7636,15 @@ function prefetchRender(tmpls, baseUrl, cacheEl) {
|
|
|
7629
7636
|
});
|
|
7630
7637
|
}
|
|
7631
7638
|
|
|
7632
|
-
function ownKeys$
|
|
7633
|
-
function _objectSpread$
|
|
7639
|
+
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; }
|
|
7640
|
+
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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$14(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7634
7641
|
function openDialog(dispatch, dialogName, props) {
|
|
7635
7642
|
return new Promise(function (resolve, reject) {
|
|
7636
7643
|
dispatch({
|
|
7637
7644
|
type: 'MODAL_OPEN',
|
|
7638
7645
|
data: {
|
|
7639
7646
|
name: dialogName,
|
|
7640
|
-
prop: _objectSpread$
|
|
7647
|
+
prop: _objectSpread$14(_objectSpread$14({}, props), {}, {
|
|
7641
7648
|
onResult: resolve,
|
|
7642
7649
|
onCancel: reject
|
|
7643
7650
|
})
|
|
@@ -7655,7 +7662,7 @@ function modalReducer() {
|
|
|
7655
7662
|
return null;
|
|
7656
7663
|
}
|
|
7657
7664
|
var formState = formReducer(state.form, action);
|
|
7658
|
-
return _objectSpread$
|
|
7665
|
+
return _objectSpread$14(_objectSpread$14({}, state), {}, {
|
|
7659
7666
|
form: formState
|
|
7660
7667
|
});
|
|
7661
7668
|
}
|
|
@@ -7673,8 +7680,8 @@ function modalReducer() {
|
|
|
7673
7680
|
}
|
|
7674
7681
|
}
|
|
7675
7682
|
|
|
7676
|
-
function ownKeys$
|
|
7677
|
-
function _objectSpread$
|
|
7683
|
+
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; }
|
|
7684
|
+
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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$13(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7678
7685
|
function selectTmpl(tmpl) {
|
|
7679
7686
|
return {
|
|
7680
7687
|
type: 'TMPL_SELECT',
|
|
@@ -7782,7 +7789,7 @@ function saveUserTmpl(struct) {
|
|
|
7782
7789
|
var name = _ref.name,
|
|
7783
7790
|
attach = _ref.attach;
|
|
7784
7791
|
tmpl.struct.name = name.trim();
|
|
7785
|
-
tmpl.props = _objectSpread$
|
|
7792
|
+
tmpl.props = _objectSpread$13(_objectSpread$13({}, attach), {}, {
|
|
7786
7793
|
group: 'User Templates'
|
|
7787
7794
|
});
|
|
7788
7795
|
var lib = getState().templates.lib.concat(tmpl);
|
|
@@ -7822,7 +7829,7 @@ function templatesReducer() {
|
|
|
7822
7829
|
if (tmplActions.includes(action.type)) return Object.assign({}, state, action.data);
|
|
7823
7830
|
if (attachActions.includes(action.type)) {
|
|
7824
7831
|
var attach = Object.assign({}, state.attach, action.data);
|
|
7825
|
-
return _objectSpread$
|
|
7832
|
+
return _objectSpread$13(_objectSpread$13({}, state), {}, {
|
|
7826
7833
|
attach: attach
|
|
7827
7834
|
});
|
|
7828
7835
|
}
|
|
@@ -7831,7 +7838,7 @@ function templatesReducer() {
|
|
|
7831
7838
|
var lib = currentState.lib.filter(function (value) {
|
|
7832
7839
|
return value !== action.data.tmpl;
|
|
7833
7840
|
});
|
|
7834
|
-
return _objectSpread$
|
|
7841
|
+
return _objectSpread$13(_objectSpread$13({}, currentState), {}, {
|
|
7835
7842
|
lib: lib
|
|
7836
7843
|
});
|
|
7837
7844
|
}
|
|
@@ -7839,8 +7846,8 @@ function templatesReducer() {
|
|
|
7839
7846
|
}
|
|
7840
7847
|
|
|
7841
7848
|
var _excluded$z = ["type", "action"];
|
|
7842
|
-
function ownKeys$
|
|
7843
|
-
function _objectSpread$
|
|
7849
|
+
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; }
|
|
7850
|
+
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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$12(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
7844
7851
|
function execute(activeTool, _ref) {
|
|
7845
7852
|
var action = _ref.action,
|
|
7846
7853
|
editor = _ref.editor,
|
|
@@ -7897,7 +7904,7 @@ function actionStateReducer () {
|
|
|
7897
7904
|
action = savedSelectedTool || config['select-rectangle'].action;
|
|
7898
7905
|
}
|
|
7899
7906
|
case 'ACTION':
|
|
7900
|
-
activeTool = execute(state && state.activeTool, _objectSpread$
|
|
7907
|
+
activeTool = execute(state && state.activeTool, _objectSpread$12(_objectSpread$12({}, params), {}, {
|
|
7901
7908
|
action: action
|
|
7902
7909
|
}));
|
|
7903
7910
|
if (activeTool.tool === 'select') {
|
|
@@ -7918,8 +7925,8 @@ function actionStateReducer () {
|
|
|
7918
7925
|
|
|
7919
7926
|
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";
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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; }
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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__default["default"](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; }
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var renderCache = new Map();
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@@ -7953,7 +7960,7 @@ var RenderStruct = function () {
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preparedStruct.initNeighbors();
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var rnd = new ketcherCore.Render(el, _objectSpread$
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rnd.setMolecule(preparedStruct);
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@@ -8116,8 +8123,8 @@ function showFunctionalGroupsTooltip(editor) {
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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; }
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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__default["default"](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; }
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var initialState$1 = {
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lib: [],
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functionalGroupInfo: null,
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@@ -8130,9 +8137,9 @@ var functionalGroupsReducer = function functionalGroupsReducer() {
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payload = _ref.payload;
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return _objectSpread
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return _objectSpread$10(_objectSpread$10({}, state), {}, {
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functionalGroupInfo: payload
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});
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default:
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@@ -8192,8 +8199,8 @@ function initFGTemplates() {
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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$$$$\nperfluorocyclohexane\n -INDIGO-11302219142D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n 7.8482 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5982 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5491 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0490 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5982 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8482 -2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0490 -2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5491 -2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0982 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7991 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0982 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7991 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 13 1 0 0 0 0\n 2 13 1 0 0 0 0\n 3 14 1 0 0 0 0\n 4 14 1 0 0 0 0\n 5 15 1 0 0 0 0\n 6 15 1 0 0 0 0\n 7 16 1 0 0 0 0\n 8 16 1 0 0 0 0\n 9 17 1 0 0 0 0\n 10 17 1 0 0 0 0\n 11 18 1 0 0 0 0\n 12 18 1 0 0 0 0\n 13 14 1 0 0 0 0\n 13 15 1 0 0 0 0\n 14 16 1 0 0 0 0\n 15 17 1 0 0 0 0\n 16 18 1 0 0 0 0\n 17 18 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 8 9 10 11 12 13 14 15 16\nM SAL 1 2 17 18\nM SMT 1 perfluorocyclohexane\nM END\n> <name>\nperfluorocyclohexane\n\n> <abbreviation>\nperfluorocyclohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorohexane\n -INDIGO-11302219142D\n\n 20 19 0 0 0 0 0 0 0 0999 V2000\n 6.1472 0.9240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6472 -1.6740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9463 -0.9240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4462 1.6740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3482 -2.4240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8482 0.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7453 2.4240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2453 -0.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0491 -3.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5490 -0.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.6250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0444 3.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5444 0.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0935 2.6250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8972 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1963 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4953 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2991 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7944 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 15 1 0 0 0 0\n 2 15 1 0 0 0 0\n 3 16 1 0 0 0 0\n 4 16 1 0 0 0 0\n 5 17 1 0 0 0 0\n 6 17 1 0 0 0 0\n 7 18 1 0 0 0 0\n 8 18 1 0 0 0 0\n 9 19 1 0 0 0 0\n 10 19 1 0 0 0 0\n 11 19 1 0 0 0 0\n 12 20 1 0 0 0 0\n 13 20 1 0 0 0 0\n 14 20 1 0 0 0 0\n 15 16 1 0 0 0 0\n 15 17 1 0 0 0 0\n 16 18 1 0 0 0 0\n 17 19 1 0 0 0 0\n 18 20 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 8 9 10 11 12 13 14 15 16\nM SAL 1 4 17 18 19 20\nM SMT 1 perfluorohexane\nM END\n> <name>\nperfluorohexane\n\n> <abbreviation>\nperfluorohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorotoluene\n -INDIGO-11302219142D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 3.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1962 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0982 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0982 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1962 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8972 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8972 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 1 0 0 0 0\n 2 11 1 0 0 0 0\n 3 12 1 0 0 0 0\n 4 12 1 0 0 0 0\n 5 12 1 0 0 0 0\n 6 13 1 0 0 0 0\n 7 14 1 0 0 0 0\n 8 15 1 0 0 0 0\n 9 10 2 0 0 0 0\n 9 11 1 0 0 0 0\n 9 12 1 0 0 0 0\n 10 14 1 0 0 0 0\n 11 13 2 0 0 0 0\n 13 15 1 0 0 0 0\n 14 15 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 7 9 10 11 12 13 14 15\nM SMT 1 perfluorotoluene\nM END\n> <name>\nperfluorotoluene\n\n> <abbreviation>\nperfluorotoluene\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrichloroacetic acid\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 4.3154 -3.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6336 -2.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6336 -1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0543 -2.8010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1051 -4.3218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3090 -5.1835 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9579 -3.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\n 4 1 1 0 0 0 0\n 5 1 1 0 0 0 0\n 6 1 1 0 0 0 0\n 7 2 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 trichloroacetic acid\nM END\n> <name>\ntrichloroacetic acid\n\n> <abbreviation>\ntrichloroacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrichloroacetonitrile\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 4.5000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 3 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 trichloroacetonitrile\nM END\n> <name>\ntrichloroacetonitrile\n\n> <abbreviation>\ntrichloroacetonitrile\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrifluoroacetic acid\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 1.0500 -4.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0500 -2.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7000 -3.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 -2.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 -5.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 trifluoroacetic acid\nM END\n> <name>\ntrifluoroacetic acid\n\n> <abbreviation>\ntrifluoroacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrifluoromethylbenzene\n -INDIGO-11302219142D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 9 1 0 0 0 0\n 7 10 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 2 9 10\nM SMT 1 trifluoromethylbenzene\nM END\n> <name>\ntrifluoromethylbenzene\n\n> <abbreviation>\ntrifluoromethylbenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-methylpentane\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 0.5471 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7520 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0509 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3500 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6491 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3500 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-methylpentane\nM END\n> <name>\n2-methylpentane\n\n> <abbreviation>\n2-methylpentane\n\n> <group>\nSalts and Solvents\n\n$$$$\ncis-decalin\n -INDIGO-11302219142D\n\n 12 13 0 0 1 0 0 0 0 0999 V2000\n 2.6130 -0.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6130 -2.2234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3195 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3195 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8754 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8754 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1948 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1948 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5583 0.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6130 -3.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 6 1 0 0 0 0\n 3 10 1 0 0 0 0\n 4 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 6 9 1 0 0 0 0\n 7 10 1 0 0 0 0\n 8 9 1 0 0 0 0\n 1 11 1 1 0 0 0\n 2 12 1 1 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 4 9 10 11 12\nM SMT 1 cis-decalin\nM END\n> <name>\ncis-decalin\n\n> <abbreviation>\ncis-decalin\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclohexane\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 cyclohexane\nM END\n> <name>\ncyclohexane\n\n> <abbreviation>\ncyclohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nisooctane\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1552 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6552 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 isooctane\nM END\n> <name>\nisooctane\n\n> <abbreviation>\nisooctane\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethylcyclohexane\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 methylcyclohexane\nM END\n> <name>\nmethylcyclohexane\n\n> <abbreviation>\nmethylcyclohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethylcyclopentane\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 4.2136 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4271 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0001 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9636 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4636 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2136 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 methylcyclopentane\nM END\n> <name>\nmethylcyclopentane\n\n> <abbreviation>\nmethylcyclopentane\n\n> <group>\nSalts and Solvents\n\n$$$$\nheptane\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1014 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4004 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 n-heptane\nM END\n> <name>\nheptane\n\n> <abbreviation>\nn-heptane\n\n> <group>\nSalts and Solvents\n\n$$$$\nhexane\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1014 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 n-hexane\nM END\n> <name>\nhexane\n\n> <abbreviation>\nn-hexane\n\n> <group>\nSalts and Solvents\n\n$$$$\npentane\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 2.5624 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1578 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8600 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4556 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2647 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 3 1 1 0 0 0 0\n 4 2 1 0 0 0 0\n 5 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 pentane\nM END\n> <name>\npentane\n\n> <abbreviation>\npentane\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-pentanone\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -1.5971 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2980 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0009 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3000 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5991 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-pentanone\nM END\n> <name>\n2-pentanone\n\n> <abbreviation>\n2-pentanone\n\n> <group>\nSalts and Solvents\n\n$$$$\n3-pentanone\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.6558 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9548 4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2538 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2539 6.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5530 4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8520 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 3-pentanone\nM END\n> <name>\n3-pentanone\n\n> <abbreviation>\n3-pentanone\n\n> <group>\nSalts and Solvents\n\n$$$$\nacetone\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 propanone\nM END\n> <name>\nacetone\n\n> <abbreviation>\npropanone\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclohexanone\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 -2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 cyclohexanone\nM END\n> <name>\ncyclohexanone\n\n> <abbreviation>\ncyclohexanone\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclopentanone\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 1.0323 3.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0323 2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2458 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7823 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2824 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1813 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 2 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 cyclopentanone\nM END\n> <name>\ncyclopentanone\n\n> <abbreviation>\ncyclopentanone\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl ethyl ketone\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5409 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 MEK\nM END\n> <name>\nmethyl ethyl ketone\n\n> <abbreviation>\nMEK\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl isobutyl ketone\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5409 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8399 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5409 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 methyl isobutyl ketone\nM END\n> <name>\nmethyl isobutyl ketone\n\n> <abbreviation>\nmethyl isobutyl ketone\n\n> <group>\nSalts and Solvents\n\n$$$$\ncarbon disulfide\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 5.7990 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7989 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0 0 0 0\n 2 3 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 carbon disulfide\nM END\n> <name>\ncarbon disulfide\n\n> <abbreviation>\ncarbon disulfide\n\n> <group>\nSalts and Solvents\n\n$$$$\nnitromethane\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 1.5009 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0991 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 2 0 0 0 0\nM CHG 2 2 1 3 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 nitromethane\nM END\n> <name>\nnitromethane\n\n> <abbreviation>\nnitromethane\n\n> <group>\nSalts and Solvents\n\n$$$$\no-xylene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4481 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\n 6 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 o-xylene\nM END\n> <name>\no-xylene\n\n> <abbreviation>\no-xylene\n\n> <group>\nSalts and Solvents\n\n$$$$\nm-xylene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4480 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\n 5 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 m-xylene\nM END\n> <name>\nm-xylene\n\n> <abbreviation>\nm-xylene\n\n> <group>\nSalts and Solvents\n\n$$$$\np-xylene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 p-xylene\nM END\n> <name>\np-xylene\n\n> <abbreviation>\np-xylene\n\n> <group>\nSalts and Solvents\n\n$$$$\nDIPEA\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.5490 7.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5490 8.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8481 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2500 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1471 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8481 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0490 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2500 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8481 9.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\n 4 7 1 0 0 0 0\n 4 8 1 0 0 0 0\n 2 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 DIPEA\nM END\n> <name>\nn,n-diisopropylethylamine\n\n> <abbreviation>\nDIPEA\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,5-diazabicyclo[5.4.0]undec-7-ene\n -INDIGO-11302219142D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n 1.6852 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3515 1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6852 -0.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1695 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7175 -2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7822 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -2.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 3 0 0 0\n 10 5 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 3 9 10 11\nM SMT 1 DBU\nM END\n> <name>\n1,5-diazabicyclo[5.4.0]undec-7-ene\n\n> <abbreviation>\nDBU\n\n> <group>\nSalts and Solvents\n\n$$$$\nhexamethylphosphoramide\n -INDIGO-11302219142D\n\n 11 10 0 0 0 0 0 0 0 0999 V2000\n 2.3174 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6235 -1.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8900 -0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5935 -3.2519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5935 -4.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0831 -3.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0654 -4.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1687 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1521 -3.2278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3934 -4.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0626 -2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\n 4 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 11 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 3 9 10 11\nM SMT 1 HMPA\nM END\n> <name>\nhexamethylphosphoramide\n\n> <abbreviation>\nHMPA\n\n> <group>\nSalts and Solvents\n\n$$$$\nhexamethylphosphorous triamide\n -INDIGO-11302219142D\n\n 10 9 0 0 0 0 0 0 0 0999 V2000\n 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1992 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6031 -1.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9032 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3053 -2.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 4 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 8 10 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 2 9 10\nM SMT 1 HMPT\nM END\n> <name>\nhexamethylphosphorous triamide\n\n> <abbreviation>\nHMPT\n\n> <group>\nSalts and Solvents\n\n$$$$\nheavy water\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 0.0007 0.0004 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5993 0.0004 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 D2O\nM END\n> <name>\nheavy water\n\n> <abbreviation>\nD2O\n\n> <group>\nSalts and Solvents\n\n$$$$\n";
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function ownKeys
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function _objectSpread
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function ownKeys$$(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; }
|
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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__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$$(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
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var initialState = {
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lib: [],
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mode: 'fg'
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@@ -8205,7 +8212,7 @@ var saltsAndSolventsReducer = function saltsAndSolventsReducer() {
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8212
|
payload = _ref.payload;
|
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switch (type) {
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case 'SALTS_AND_SOLVENTS_INIT':
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return _objectSpread
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+
return _objectSpread$$(_objectSpread$$({}, state), payload);
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default:
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return state;
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}
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@@ -8226,7 +8233,7 @@ var prerenderPartOfStructures = function prerenderPartOfStructures(saltsAndSolve
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div.style.height = '100px';
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document.body.appendChild(div);
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RenderStruct.render(div, struct, _objectSpread$$(_objectSpread$$({}, settings), {}, {
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autoScaleMargin: 10,
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cachePrefix: 'saltsAndSolvents',
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downScale: true
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@@ -8274,8 +8281,8 @@ function initSaltsAndSolventsTemplates() {
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}();
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function ownKeys$
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function _objectSpread$
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function ownKeys$_(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
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function _objectSpread$_(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$_(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$_(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
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var initial = {
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freqAtoms: [],
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currentAtom: 0,
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@@ -8295,7 +8302,7 @@ function updateVisibleTools(visibleTool, activeTool) {
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if (key === 'shape' && menuHeight > 900) return res;
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if (!key.match(regExp) || menuHeight > 700) res[key] = visibleTool[key];
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return res;
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}, _objectSpread$
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}, _objectSpread$_({}, activeTool));
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}
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function initResize() {
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return function (dispatch, getState) {
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@@ -8319,41 +8326,41 @@ function toolbarReducer () {
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case 'ACTION':
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{
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var visibleTool = toolInMenu(action.action);
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return visibleTool ? _objectSpread$
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return visibleTool ? _objectSpread$_(_objectSpread$_({}, state), {}, {
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opened: null,
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visibleTools: _objectSpread$
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}) : _objectSpread$
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visibleTools: _objectSpread$_(_objectSpread$_({}, state.visibleTools), visibleTool)
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}) : _objectSpread$_(_objectSpread$_({}, state), {}, {
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case 'ADD_ATOMS':
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{
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var newState = addFreqAtom(data, state.freqAtoms, state.currentAtom);
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return _objectSpread$
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return _objectSpread$_(_objectSpread$_({}, state), newState);
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case 'CLEAR_VISIBLE':
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|
{
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var correctTools = updateVisibleTools(state.visibleTools, activeTool);
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return _objectSpread$
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return _objectSpread$_(_objectSpread$_({}, state), {}, {
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opened: null,
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visibleTools: _objectSpread$
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|
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|
{
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return data.isSelected && state.opened ? _objectSpread$
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return data.isSelected && state.opened ? _objectSpread$_(_objectSpread$_({}, state), {}, {
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opened: null
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}) : _objectSpread$
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}) : _objectSpread$_(_objectSpread$_({}, state), {}, {
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opened: data.menuName
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|
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return _objectSpread$
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return _objectSpread$_(_objectSpread$_({}, state), {}, {
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|
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|
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return _objectSpread$
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|
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|
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|
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default:
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@@ -8398,8 +8405,8 @@ function hiddenAncestor(el, base) {
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8406
|
var _excluded$y = ["type"],
|
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|
_excluded2$5 = ["buttons"];
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function ownKeys$
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function _objectSpread$
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|
+
function ownKeys$Z(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
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|
+
function _objectSpread$Z(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$Z(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$Z(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
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|
var shared = redux.combineReducers({
|
|
8404
8411
|
actionState: actionStateReducer,
|
|
8405
8412
|
toolbar: toolbarReducer,
|
|
@@ -8426,10 +8433,10 @@ function getRootReducer(setEditor) {
|
|
|
8426
8433
|
case 'UPDATE':
|
|
8427
8434
|
action.type;
|
|
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8435
|
var data = _objectWithoutProperties__default["default"](action, _excluded$y);
|
|
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|
-
if (data) state = _objectSpread$
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|
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|
+
if (data) state = _objectSpread$Z(_objectSpread$Z({}, state), data);
|
|
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|
}
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|
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var sh = shared(state, _objectSpread$
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|
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|
-
var finalState = sh === state.shared ? state : _objectSpread$
|
|
8438
|
+
var sh = shared(state, _objectSpread$Z(_objectSpread$Z({}, action), fp.pick(['editor', 'server', 'options'], state)));
|
|
8439
|
+
var finalState = sh === state.shared ? state : _objectSpread$Z(_objectSpread$Z({}, state), sh);
|
|
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|
global.currentState = finalState;
|
|
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8441
|
return finalState;
|
|
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8442
|
};
|
|
@@ -8518,8 +8525,8 @@ function useSettingsContext() {
|
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8518
8525
|
return React__default["default"].useContext(settingsContext);
|
|
8519
8526
|
}
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function ownKeys$
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|
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function _objectSpread$
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|
+
function ownKeys$Y(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
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|
+
function _objectSpread$Y(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$Y(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$Y(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
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8530
|
var throttleMilliseconds = 100;
|
|
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8531
|
function useThrottleResizeObserver() {
|
|
8525
8532
|
var options = arguments.length > 0 && arguments[0] !== undefined ? arguments[0] : {};
|
|
@@ -8533,11 +8540,11 @@ function useThrottleResizeObserver() {
|
|
|
8533
8540
|
var onResize = React.useMemo(function () {
|
|
8534
8541
|
return _.throttle(setSize, throttleMilliseconds);
|
|
8535
8542
|
}, []);
|
|
8536
|
-
var _useResizeObserver = useResizeObserver__default["default"](_objectSpread$
|
|
8543
|
+
var _useResizeObserver = useResizeObserver__default["default"](_objectSpread$Y({
|
|
8537
8544
|
onResize: onResize
|
|
8538
8545
|
}, options)),
|
|
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8546
|
ref = _useResizeObserver.ref;
|
|
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|
-
return _objectSpread$
|
|
8547
|
+
return _objectSpread$Y({
|
|
8541
8548
|
ref: ref
|
|
8542
8549
|
}, size);
|
|
8543
8550
|
}
|
|
@@ -8669,13 +8676,13 @@ var mediaSizes$2 = {
|
|
|
8669
8676
|
};
|
|
8670
8677
|
|
|
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8678
|
var _excluded$x = ["height"];
|
|
8672
|
-
function ownKeys$
|
|
8673
|
-
function _objectSpread$
|
|
8679
|
+
function ownKeys$X(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8680
|
+
function _objectSpread$X(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$X(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$X(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8674
8681
|
var Bond$1 = function Bond(props) {
|
|
8675
8682
|
var height = props.height,
|
|
8676
8683
|
rest = _objectWithoutProperties__default["default"](props, _excluded$x);
|
|
8677
8684
|
if (height && height <= mediaSizes$2.bondCollapsableHeight) {
|
|
8678
|
-
return jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8685
|
+
return jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8679
8686
|
id: "bonds",
|
|
8680
8687
|
options: groupOptions,
|
|
8681
8688
|
variant: "grouped",
|
|
@@ -8683,58 +8690,58 @@ var Bond$1 = function Bond(props) {
|
|
|
8683
8690
|
}, rest));
|
|
8684
8691
|
}
|
|
8685
8692
|
return jsxRuntime.jsxs(jsxRuntime.Fragment, {
|
|
8686
|
-
children: [jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8693
|
+
children: [jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8687
8694
|
id: "bond-common",
|
|
8688
8695
|
options: bondCommon
|
|
8689
|
-
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8696
|
+
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8690
8697
|
id: "bond-stereo",
|
|
8691
8698
|
options: bondStereo
|
|
8692
|
-
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8699
|
+
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8693
8700
|
id: "bond-query",
|
|
8694
8701
|
options: bondQuery
|
|
8695
|
-
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$
|
|
8702
|
+
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$X({
|
|
8696
8703
|
id: "bond-special",
|
|
8697
8704
|
options: bondSpecial
|
|
8698
8705
|
}, rest))]
|
|
8699
8706
|
});
|
|
8700
8707
|
};
|
|
8701
8708
|
|
|
8702
|
-
function ownKeys$
|
|
8703
|
-
function _objectSpread$
|
|
8709
|
+
function ownKeys$W(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8710
|
+
function _objectSpread$W(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$W(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$W(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8704
8711
|
var RGroup$1 = function RGroup(props) {
|
|
8705
|
-
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
8712
|
+
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$W({
|
|
8706
8713
|
id: "rgroup",
|
|
8707
8714
|
options: rGroupOptions
|
|
8708
8715
|
}, props));
|
|
8709
8716
|
};
|
|
8710
8717
|
|
|
8711
|
-
function ownKeys$
|
|
8712
|
-
function _objectSpread$
|
|
8718
|
+
function ownKeys$V(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8719
|
+
function _objectSpread$V(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$V(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$V(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8713
8720
|
var Shape = function Shape(props) {
|
|
8714
|
-
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
8721
|
+
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$V({
|
|
8715
8722
|
id: "shapes",
|
|
8716
8723
|
options: shapeOptions
|
|
8717
8724
|
}, props));
|
|
8718
8725
|
};
|
|
8719
8726
|
|
|
8720
8727
|
var _excluded$w = ["height"];
|
|
8721
|
-
function ownKeys$
|
|
8722
|
-
function _objectSpread$
|
|
8728
|
+
function ownKeys$U(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8729
|
+
function _objectSpread$U(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$U(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$U(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8723
8730
|
var Transform = function Transform(props) {
|
|
8724
8731
|
var height = props.height,
|
|
8725
8732
|
rest = _objectWithoutProperties__default["default"](props, _excluded$w);
|
|
8726
8733
|
if (height && height <= mediaSizes$2.transformCollapsableHeight) {
|
|
8727
|
-
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
8734
|
+
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$U({
|
|
8728
8735
|
id: "transforms",
|
|
8729
8736
|
options: transformOptions
|
|
8730
8737
|
}, rest));
|
|
8731
8738
|
}
|
|
8732
8739
|
return jsxRuntime.jsxs(jsxRuntime.Fragment, {
|
|
8733
|
-
children: [jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
8740
|
+
children: [jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$U({
|
|
8734
8741
|
id: "transform-rotate"
|
|
8735
|
-
}, rest)), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
8742
|
+
}, rest)), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$U({
|
|
8736
8743
|
id: "transform-flip-h"
|
|
8737
|
-
}, rest)), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
8744
|
+
}, rest)), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$U({
|
|
8738
8745
|
id: "transform-flip-v"
|
|
8739
8746
|
}, rest))]
|
|
8740
8747
|
});
|
|
@@ -8743,8 +8750,8 @@ var Transform = function Transform(props) {
|
|
|
8743
8750
|
var classes$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"};
|
|
8744
8751
|
|
|
8745
8752
|
var _excluded$v = ["className"];
|
|
8746
|
-
function ownKeys$
|
|
8747
|
-
function _objectSpread$
|
|
8753
|
+
function ownKeys$T(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8754
|
+
function _objectSpread$T(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$T(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$T(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8748
8755
|
var LeftToolbar = function LeftToolbar(props) {
|
|
8749
8756
|
var className = props.className,
|
|
8750
8757
|
rest = _objectWithoutProperties__default["default"](props, _excluded$v);
|
|
@@ -8768,7 +8775,7 @@ var LeftToolbar = function LeftToolbar(props) {
|
|
|
8768
8775
|
var Item = function Item(_ref) {
|
|
8769
8776
|
var id = _ref.id,
|
|
8770
8777
|
options = _ref.options;
|
|
8771
|
-
return ToolbarGroupItem(_objectSpread$
|
|
8778
|
+
return ToolbarGroupItem(_objectSpread$T({
|
|
8772
8779
|
id: id,
|
|
8773
8780
|
options: options
|
|
8774
8781
|
}, rest));
|
|
@@ -8804,21 +8811,21 @@ var LeftToolbar = function LeftToolbar(props) {
|
|
|
8804
8811
|
children: visibleItems.map(function (item) {
|
|
8805
8812
|
switch (item.id) {
|
|
8806
8813
|
case 'bond-common':
|
|
8807
|
-
return React.createElement(Bond$1, _objectSpread$
|
|
8814
|
+
return React.createElement(Bond$1, _objectSpread$T(_objectSpread$T({}, rest), {}, {
|
|
8808
8815
|
height: height,
|
|
8809
8816
|
key: item.id
|
|
8810
8817
|
}));
|
|
8811
8818
|
case 'transform-rotate':
|
|
8812
|
-
return React.createElement(Transform, _objectSpread$
|
|
8819
|
+
return React.createElement(Transform, _objectSpread$T(_objectSpread$T({}, rest), {}, {
|
|
8813
8820
|
height: height,
|
|
8814
8821
|
key: item.id
|
|
8815
8822
|
}));
|
|
8816
8823
|
case 'rgroup':
|
|
8817
|
-
return React.createElement(RGroup$1, _objectSpread$
|
|
8824
|
+
return React.createElement(RGroup$1, _objectSpread$T(_objectSpread$T({}, rest), {}, {
|
|
8818
8825
|
key: item.id
|
|
8819
8826
|
}));
|
|
8820
8827
|
case 'shapes':
|
|
8821
|
-
return React.createElement(Shape, _objectSpread$
|
|
8828
|
+
return React.createElement(Shape, _objectSpread$T(_objectSpread$T({}, rest), {}, {
|
|
8822
8829
|
key: item.id
|
|
8823
8830
|
}));
|
|
8824
8831
|
default:
|
|
@@ -8955,14 +8962,14 @@ var LeftToolbarContainer = reactRedux.connect(mapStateToProps$i, mapDispatchToPr
|
|
|
8955
8962
|
var classes$G = {"button-common-styles":"Atom-module_button-common-styles__j3EUJ","scrollbar":"Atom-module_scrollbar__iO-Ni","atom":"Atom-module_atom__g2RUu"};
|
|
8956
8963
|
|
|
8957
8964
|
var _excluded$u = ["el", "shortcut", "selected"];
|
|
8958
|
-
function ownKeys$
|
|
8959
|
-
function _objectSpread$
|
|
8965
|
+
function ownKeys$S(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
8966
|
+
function _objectSpread$S(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$S(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$S(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
8960
8967
|
function Atom$1(_ref) {
|
|
8961
8968
|
var el = _ref.el,
|
|
8962
8969
|
shortcut = _ref.shortcut,
|
|
8963
8970
|
selected = _ref.selected,
|
|
8964
8971
|
props = _objectWithoutProperties__default["default"](_ref, _excluded$u);
|
|
8965
|
-
return jsxRuntime.jsx("button", _objectSpread$
|
|
8972
|
+
return jsxRuntime.jsx("button", _objectSpread$S(_objectSpread$S({
|
|
8966
8973
|
title: shortcut ? "".concat(el.title, " (").concat(shortcut, ")") : el.title,
|
|
8967
8974
|
className: clsx__default["default"](classes$G.atom, {
|
|
8968
8975
|
selected: selected
|
|
@@ -9346,8 +9353,8 @@ var AtomsList = React.forwardRef(function (props, ref) {
|
|
|
9346
9353
|
var classes$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"};
|
|
9347
9354
|
|
|
9348
9355
|
var _excluded$t = ["className"];
|
|
9349
|
-
function ownKeys$
|
|
9350
|
-
function _objectSpread$
|
|
9356
|
+
function ownKeys$R(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
9357
|
+
function _objectSpread$R(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$R(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$R(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
9351
9358
|
var Group = function Group(_ref) {
|
|
9352
9359
|
var children = _ref.children,
|
|
9353
9360
|
className = _ref.className;
|
|
@@ -9398,15 +9405,15 @@ var RightToolbar = function RightToolbar(props) {
|
|
|
9398
9405
|
atoms: freqAtoms,
|
|
9399
9406
|
active: active,
|
|
9400
9407
|
onAction: onAction
|
|
9401
|
-
}), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
9408
|
+
}), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$R({
|
|
9402
9409
|
id: "period-table"
|
|
9403
9410
|
}, rest))]
|
|
9404
9411
|
}), jsxRuntime.jsx(Group, {
|
|
9405
9412
|
children: jsxRuntime.jsxs("div", {
|
|
9406
9413
|
ref: sizeRef,
|
|
9407
|
-
children: [jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
9414
|
+
children: [jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$R({
|
|
9408
9415
|
id: "any-atom"
|
|
9409
|
-
}, rest)), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
9416
|
+
}, rest)), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$R({
|
|
9410
9417
|
id: "extended-table"
|
|
9411
9418
|
}, rest))]
|
|
9412
9419
|
})
|
|
@@ -12222,10 +12229,10 @@ function getExpandGroupsInMergeAction(restruct, mergeItems) {
|
|
|
12222
12229
|
return action;
|
|
12223
12230
|
}
|
|
12224
12231
|
|
|
12225
|
-
function ownKeys$
|
|
12226
|
-
function _objectSpread$
|
|
12232
|
+
function ownKeys$Q(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
12233
|
+
function _objectSpread$Q(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$Q(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$Q(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
12227
12234
|
function getMergeItems(editor, items) {
|
|
12228
|
-
var nonGroupItemsAndAttachPoints = _objectSpread$
|
|
12235
|
+
var nonGroupItemsAndAttachPoints = _objectSpread$Q(_objectSpread$Q({}, items), utils.getNonGroupItemsAndAttachmentPoints(items, editor.render.ctab.molecule));
|
|
12229
12236
|
return ketcherCore.getItemsToFuse(editor, nonGroupItemsAndAttachPoints);
|
|
12230
12237
|
}
|
|
12231
12238
|
|
|
@@ -12368,8 +12375,8 @@ function scrollByVector(vector, render) {
|
|
|
12368
12375
|
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; } } }; }
|
|
12369
12376
|
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); }
|
|
12370
12377
|
function _arrayLikeToArray$6(arr, len) { if (len == null || len > arr.length) len = arr.length; for (var i = 0, arr2 = new Array(len); i < len; i++) { arr2[i] = arr[i]; } return arr2; }
|
|
12371
|
-
function ownKeys$
|
|
12372
|
-
function _objectSpread$
|
|
12378
|
+
function ownKeys$P(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
12379
|
+
function _objectSpread$P(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$P(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$P(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
12373
12380
|
function _classPrivateFieldInitSpec$1(obj, privateMap, value) { _checkPrivateRedeclaration$1(obj, privateMap); privateMap.set(obj, value); }
|
|
12374
12381
|
function _checkPrivateRedeclaration$1(obj, privateCollection) { if (privateCollection.has(obj)) { throw new TypeError("Cannot initialize the same private elements twice on an object"); } }
|
|
12375
12382
|
var _mode = new WeakMap();
|
|
@@ -12404,7 +12411,7 @@ var SelectTool = function () {
|
|
|
12404
12411
|
this.editor.hover(null);
|
|
12405
12412
|
var map = getMapsForClosestItem(_classPrivateFieldGet__default["default"](this, _lassoHelper).fragment || event.ctrlKey);
|
|
12406
12413
|
var ci = this.editor.findItem(event, map, null);
|
|
12407
|
-
var selected = _objectSpread$
|
|
12414
|
+
var selected = _objectSpread$P(_objectSpread$P({}, (ci === null || ci === void 0 ? void 0 : ci.map) === 'atoms' && {
|
|
12408
12415
|
atoms: [ci.id]
|
|
12409
12416
|
}), (ci === null || ci === void 0 ? void 0 : ci.map) === 'bonds' && {
|
|
12410
12417
|
bonds: [ci.id]
|
|
@@ -12646,7 +12653,7 @@ var SelectTool = function () {
|
|
|
12646
12653
|
} else if (ci.map === 'texts') {
|
|
12647
12654
|
editor.selection(closestToSel(ci));
|
|
12648
12655
|
var text = molecule.texts.get(ci.id);
|
|
12649
|
-
var dialog = editor.event.elementEdit.dispatch(_objectSpread$
|
|
12656
|
+
var dialog = editor.event.elementEdit.dispatch(_objectSpread$P(_objectSpread$P({}, text), {}, {
|
|
12650
12657
|
type: 'text'
|
|
12651
12658
|
}));
|
|
12652
12659
|
dialog.then(function (_ref) {
|
|
@@ -13194,8 +13201,8 @@ var HandTool = function () {
|
|
|
13194
13201
|
return HandTool;
|
|
13195
13202
|
}();
|
|
13196
13203
|
|
|
13197
|
-
function ownKeys$
|
|
13198
|
-
function _objectSpread$
|
|
13204
|
+
function ownKeys$O(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
13205
|
+
function _objectSpread$O(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$O(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$O(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
13199
13206
|
var PasteTool = function () {
|
|
13200
13207
|
function PasteTool(editor, struct) {
|
|
13201
13208
|
_classCallCheck__default["default"](this, PasteTool);
|
|
@@ -13293,7 +13300,7 @@ var PasteTool = function () {
|
|
|
13293
13300
|
}, {
|
|
13294
13301
|
key: "mouseup",
|
|
13295
13302
|
value: function mouseup() {
|
|
13296
|
-
var idsOfItemsMerged = this.mergeItems && _objectSpread$
|
|
13303
|
+
var idsOfItemsMerged = this.mergeItems && _objectSpread$O(_objectSpread$O({}, this.mergeItems.atoms && {
|
|
13297
13304
|
atoms: Array.from(this.mergeItems.atoms.values())
|
|
13298
13305
|
}), this.mergeItems.bonds && {
|
|
13299
13306
|
bonds: Array.from(this.mergeItems.bonds.values())
|
|
@@ -14135,8 +14142,8 @@ var SimpleObjectTool = function () {
|
|
|
14135
14142
|
return SimpleObjectTool;
|
|
14136
14143
|
}();
|
|
14137
14144
|
|
|
14138
|
-
function ownKeys$
|
|
14139
|
-
function _objectSpread$
|
|
14145
|
+
function ownKeys$N(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
14146
|
+
function _objectSpread$N(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$N(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$N(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
14140
14147
|
var TemplateTool = function () {
|
|
14141
14148
|
function TemplateTool(editor, tmpl) {
|
|
14142
14149
|
_classCallCheck__default["default"](this, TemplateTool);
|
|
@@ -14185,7 +14192,7 @@ var TemplateTool = function () {
|
|
|
14185
14192
|
var ctab = this.editor.render.ctab;
|
|
14186
14193
|
var struct = ctab.molecule;
|
|
14187
14194
|
if (struct.functionalGroups.size) {
|
|
14188
|
-
this.targetGroupsIds = getGroupIdsFromItemArrays(struct, _objectSpread$
|
|
14195
|
+
this.targetGroupsIds = getGroupIdsFromItemArrays(struct, _objectSpread$N(_objectSpread$N({}, (closestItem === null || closestItem === void 0 ? void 0 : closestItem.map) === 'atoms' && {
|
|
14189
14196
|
atoms: [closestItem.id]
|
|
14190
14197
|
}), (closestItem === null || closestItem === void 0 ? void 0 : closestItem.map) === 'bonds' && {
|
|
14191
14198
|
bonds: [closestItem.id]
|
|
@@ -14672,8 +14679,8 @@ var tools = {
|
|
|
14672
14679
|
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; } } }; }
|
|
14673
14680
|
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); }
|
|
14674
14681
|
function _arrayLikeToArray$2(arr, len) { if (len == null || len > arr.length) len = arr.length; for (var i = 0, arr2 = new Array(len); i < len; i++) { arr2[i] = arr[i]; } return arr2; }
|
|
14675
|
-
function ownKeys$
|
|
14676
|
-
function _objectSpread$
|
|
14682
|
+
function ownKeys$M(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
14683
|
+
function _objectSpread$M(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$M(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$M(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
14677
14684
|
function handleHotkeyOverItem(props) {
|
|
14678
14685
|
if (props.newAction.tool === 'eraser') {
|
|
14679
14686
|
handleEraser(props);
|
|
@@ -14850,7 +14857,7 @@ function handleAtomTool(_ref8) {
|
|
|
14850
14857
|
var hoveredItemId = _ref8.hoveredItemId,
|
|
14851
14858
|
newAction = _ref8.newAction,
|
|
14852
14859
|
editor = _ref8.editor;
|
|
14853
|
-
var atomProps = _objectSpread$
|
|
14860
|
+
var atomProps = _objectSpread$M({}, newAction.opts);
|
|
14854
14861
|
var updatedAtoms = ketcherCore.fromAtomsAttrs(editor.render.ctab, hoveredItemId, atomProps, true);
|
|
14855
14862
|
editor.update(updatedAtoms);
|
|
14856
14863
|
}
|
|
@@ -15245,8 +15252,8 @@ var mediaSizes$1 = {
|
|
|
15245
15252
|
var styles$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"};
|
|
15246
15253
|
|
|
15247
15254
|
var _excluded$s = ["children", "title", "params", "result", "valid", "buttons", "headerContent", "footerContent", "className", "buttonsNameMap", "needMargin", "withDivider", "focusable"];
|
|
15248
|
-
function ownKeys$
|
|
15249
|
-
function _objectSpread$
|
|
15255
|
+
function ownKeys$L(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
15256
|
+
function _objectSpread$L(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$L(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$L(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
15250
15257
|
var Dialog = function Dialog(props) {
|
|
15251
15258
|
var children = props.children,
|
|
15252
15259
|
title = props.title,
|
|
@@ -15301,7 +15308,7 @@ var Dialog = function Dialog(props) {
|
|
|
15301
15308
|
event.stopPropagation();
|
|
15302
15309
|
}
|
|
15303
15310
|
};
|
|
15304
|
-
return jsxRuntime.jsxs("div", _objectSpread$
|
|
15311
|
+
return jsxRuntime.jsxs("div", _objectSpread$L(_objectSpread$L({
|
|
15305
15312
|
ref: dialogRef,
|
|
15306
15313
|
role: "dialog",
|
|
15307
15314
|
onSubmit: function onSubmit(event) {
|
|
@@ -15358,8 +15365,8 @@ var LoadingCircles = function LoadingCircles() {
|
|
|
15358
15365
|
};
|
|
15359
15366
|
|
|
15360
15367
|
var _excluded$r = ["id", "dist"];
|
|
15361
|
-
function ownKeys$
|
|
15362
|
-
function _objectSpread$
|
|
15368
|
+
function ownKeys$K(object, enumerableOnly) { var keys = Object.keys(object); if (Object.getOwnPropertySymbols) { var symbols = Object.getOwnPropertySymbols(object); enumerableOnly && (symbols = symbols.filter(function (sym) { return Object.getOwnPropertyDescriptor(object, sym).enumerable; })), keys.push.apply(keys, symbols); } return keys; }
|
|
15369
|
+
function _objectSpread$K(target) { for (var i = 1; i < arguments.length; i++) { var source = null != arguments[i] ? arguments[i] : {}; i % 2 ? ownKeys$K(Object(source), !0).forEach(function (key) { _defineProperty__default["default"](target, key, source[key]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(target, Object.getOwnPropertyDescriptors(source)) : ownKeys$K(Object(source)).forEach(function (key) { Object.defineProperty(target, key, Object.getOwnPropertyDescriptor(source, key)); }); } return target; }
|
|
15363
15370
|
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; } } }; }
|
|
15364
15371
|
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); }
|
|
15365
15372
|
function _arrayLikeToArray$1(arr, len) { if (len == null || len > arr.length) len = arr.length; for (var i = 0, arr2 = new Array(len); i < len; i++) { arr2[i] = arr[i]; } return arr2; }
|
|
@@ -15714,7 +15721,7 @@ function findClosestItem(restruct, pos, maps, skip, scale) {
|
|
|
15714
15721
|
var id = item.id,
|
|
15715
15722
|
dist = item.dist,
|
|
15716
15723
|
other = _objectWithoutProperties__default["default"](item, _excluded$r);
|
|
15717
|
-
return _objectSpread$
|
|
15724
|
+
return _objectSpread$K({
|
|
15718
15725
|
map: mp,
|
|
15719
15726
|
id: id,
|
|
15720
15727
|
dist: dist
|
|
@@ -15989,6 +15996,8 @@ function getValidInputOnly(struct, atoms, bonds) {
|
|
|
15989
15996
|
};
|
|
15990
15997
|
}
|
|
15991
15998
|
|
|
15999
|
+
function ownKeys$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; }
|
|
16000
|
+
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__default["default"](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; }
|
|
15992
16001
|
function _classPrivateFieldInitSpec(obj, privateMap, value) { _checkPrivateRedeclaration(obj, privateMap); privateMap.set(obj, value); }
|
|
15993
16002
|
function _checkPrivateRedeclaration(obj, privateCollection) { if (privateCollection.has(obj)) { throw new TypeError("Cannot initialize the same private elements twice on an object"); } }
|
|
15994
16003
|
var SCALE = 40;
|
|
@@ -16053,7 +16062,8 @@ var Editor$3 = function () {
|
|
|
16053
16062
|
enhancedStereoEdit: new subscription.PipelineSubscription(),
|
|
16054
16063
|
confirm: new subscription.PipelineSubscription(),
|
|
16055
16064
|
cursor: new subscription.PipelineSubscription(),
|
|
16056
|
-
showInfo: new subscription.PipelineSubscription()
|
|
16065
|
+
showInfo: new subscription.PipelineSubscription(),
|
|
16066
|
+
apiSettings: new subscription.PipelineSubscription()
|
|
16057
16067
|
};
|
|
16058
16068
|
domEventSetup(this, clientArea);
|
|
16059
16069
|
}
|
|
@@ -16148,6 +16158,8 @@ var Editor$3 = function () {
|
|
|
16148
16158
|
}, {
|
|
16149
16159
|
key: "setOptions",
|
|
16150
16160
|
value: function setOptions(opts) {
|
|
16161
|
+
var options = JSON.parse(opts);
|
|
16162
|
+
this.event.apiSettings.dispatch(_objectSpread$J(_objectSpread$J({}, this.options()), options));
|
|
16151
16163
|
return this.render.updateOptions(opts);
|
|
16152
16164
|
}
|
|
16153
16165
|
}, {
|
|
@@ -17581,7 +17593,7 @@ var InfoPanel$1 = reactRedux.connect(function (store) {
|
|
|
17581
17593
|
};
|
|
17582
17594
|
})(InfoPanel);
|
|
17583
17595
|
|
|
17584
|
-
var _excluded$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"];
|
|
17596
|
+
var _excluded$p = ["Tag", "struct", "tool", "toolOpts", "options", "onInit", "onSelectionChange", "onElementEdit", "onEnhancedStereoEdit", "onQuickEdit", "onBondEdit", "onRgroupEdit", "onSgroupEdit", "onRemoveFG", "onMessage", "onAromatizeStruct", "onDearomatizeStruct", "onAttachEdit", "indigoVerification", "onCipChange", "className", "onConfirm", "onShowInfo", "onApiSettings", "showAttachmentPoints"];
|
|
17585
17597
|
function ownKeys$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; }
|
|
17586
17598
|
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__default["default"](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; }
|
|
17587
17599
|
function _createSuper$9(Derived) { var hasNativeReflectConstruct = _isNativeReflectConstruct$9(); return function _createSuperInternal() { var Super = _getPrototypeOf__default["default"](Derived), result; if (hasNativeReflectConstruct) { var NewTarget = _getPrototypeOf__default["default"](this).constructor; result = Reflect.construct(Super, arguments, NewTarget); } else { result = Super.apply(this, arguments); } return _possibleConstructorReturn__default["default"](this, result); }; }
|
|
@@ -17751,6 +17763,7 @@ var StructEditor = function (_Component) {
|
|
|
17751
17763
|
var className = _this$props.className;
|
|
17752
17764
|
_this$props.onConfirm;
|
|
17753
17765
|
_this$props.onShowInfo;
|
|
17766
|
+
_this$props.onApiSettings;
|
|
17754
17767
|
_this$props.showAttachmentPoints;
|
|
17755
17768
|
var props = _objectWithoutProperties__default["default"](_this$props, _excluded$p);
|
|
17756
17769
|
var _this$state = this.state,
|
|
@@ -18454,10 +18467,13 @@ function Label(_ref) {
|
|
|
18454
18467
|
title = _ref.title,
|
|
18455
18468
|
children = _ref.children,
|
|
18456
18469
|
props = _objectWithoutProperties__default["default"](_ref, _excluded2$3);
|
|
18470
|
+
var tooltip = props.tooltip ? props.tooltip : null;
|
|
18457
18471
|
return jsxRuntime.jsxs("label", _objectSpread$z(_objectSpread$z({}, props), {}, {
|
|
18458
18472
|
children: [title && labelPos !== 'after' ? jsxRuntime.jsx("span", {
|
|
18473
|
+
title: tooltip,
|
|
18459
18474
|
children: title
|
|
18460
18475
|
}) : '', children, title && labelPos === 'after' ? jsxRuntime.jsx("span", {
|
|
18476
|
+
title: tooltip,
|
|
18461
18477
|
children: title
|
|
18462
18478
|
}) : '']
|
|
18463
18479
|
}));
|
|
@@ -18500,6 +18516,7 @@ function Field(props) {
|
|
|
18500
18516
|
error: dataError,
|
|
18501
18517
|
title: rest.title || desc.title,
|
|
18502
18518
|
labelPos: labelPos,
|
|
18519
|
+
tooltip: rest === null || rest === void 0 ? void 0 : rest.tooltip,
|
|
18503
18520
|
children: [jsxRuntime.jsx("span", {
|
|
18504
18521
|
className: classes$z.inputWrapper,
|
|
18505
18522
|
onMouseEnter: handlePopoverOpen,
|
|
@@ -19085,6 +19102,7 @@ var fieldGroups = {
|
|
|
19085
19102
|
andFlagLabel: 'Stereochemistry',
|
|
19086
19103
|
orFlagLabel: 'Stereochemistry',
|
|
19087
19104
|
mixedFlagLabel: 'Stereochemistry',
|
|
19105
|
+
ignoreChiralFlag: 'Stereochemistry',
|
|
19088
19106
|
carbonExplicitly: 'Atoms',
|
|
19089
19107
|
showCharge: 'Atoms',
|
|
19090
19108
|
showValence: 'Atoms',
|
|
@@ -19236,6 +19254,9 @@ var SettingsDialog = function SettingsDialog(props) {
|
|
|
19236
19254
|
name: "orFlagLabel"
|
|
19237
19255
|
}), jsxRuntime.jsx(Field, {
|
|
19238
19256
|
name: "mixedFlagLabel"
|
|
19257
|
+
}), jsxRuntime.jsx(Field, {
|
|
19258
|
+
name: "ignoreChiralFlag",
|
|
19259
|
+
tooltip: "Ignore chiral flag while loading from molfiles. By default all the stereo will be ABS"
|
|
19239
19260
|
})]
|
|
19240
19261
|
})
|
|
19241
19262
|
};
|
|
@@ -20744,7 +20765,7 @@ var ViewSwitcher = function ViewSwitcher(props) {
|
|
|
20744
20765
|
}
|
|
20745
20766
|
};
|
|
20746
20767
|
|
|
20747
|
-
var _excluded$9 = ["server", "onImageUpload", "errorHandler", "isAnalyzingFile", "isRecognizeDisabled"];
|
|
20768
|
+
var _excluded$9 = ["server", "onImageUpload", "errorHandler", "isAnalyzingFile", "isRecognizeDisabled", "ignoreChiralFlag"];
|
|
20748
20769
|
function ownKeys$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; }
|
|
20749
20770
|
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__default["default"](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; }
|
|
20750
20771
|
var MODAL_STATES = {
|
|
@@ -20785,8 +20806,9 @@ var Open = function Open(props) {
|
|
|
20785
20806
|
onImageUpload = props.onImageUpload,
|
|
20786
20807
|
errorHandler = props.errorHandler,
|
|
20787
20808
|
isAnalyzingFile = props.isAnalyzingFile,
|
|
20788
|
-
isRecognizeDisabled = props.isRecognizeDisabled
|
|
20789
|
-
|
|
20809
|
+
isRecognizeDisabled = props.isRecognizeDisabled;
|
|
20810
|
+
props.ignoreChiralFlag;
|
|
20811
|
+
var rest = _objectWithoutProperties__default["default"](props, _excluded$9);
|
|
20790
20812
|
var _useState = React.useState(''),
|
|
20791
20813
|
_useState2 = _slicedToArray__default["default"](_useState, 2),
|
|
20792
20814
|
structStr = _useState2[0],
|
|
@@ -20884,7 +20906,8 @@ var mapStateToProps$4 = function mapStateToProps(state) {
|
|
|
20884
20906
|
server: state.server,
|
|
20885
20907
|
errorHandler: state.editor.errorHandler,
|
|
20886
20908
|
isRecognizeDisabled: (_state$actionState$re = state.actionState.recognize) === null || _state$actionState$re === void 0 ? void 0 : _state$actionState$re.disabled,
|
|
20887
|
-
isAnalyzingFile: state.requestsStatuses.isAnalyzingFile
|
|
20909
|
+
isAnalyzingFile: state.requestsStatuses.isAnalyzingFile,
|
|
20910
|
+
ignoreChiralFlag: state.editor.render.options.ignoreChiralFlag
|
|
20888
20911
|
};
|
|
20889
20912
|
};
|
|
20890
20913
|
var mapDispatchToProps$5 = function mapDispatchToProps(dispatch) {
|
|
@@ -21094,7 +21117,8 @@ var SaveDialog = function (_Component) {
|
|
|
21094
21117
|
struct = _this$props.struct,
|
|
21095
21118
|
server = _this$props.server,
|
|
21096
21119
|
options = _this$props.options,
|
|
21097
|
-
formState = _this$props.formState
|
|
21120
|
+
formState = _this$props.formState,
|
|
21121
|
+
ignoreChiralFlag = _this$props.ignoreChiralFlag;
|
|
21098
21122
|
var errorHandler = _this.context.errorHandler;
|
|
21099
21123
|
if (_this.isImageFormat(type)) {
|
|
21100
21124
|
var ketSerialize = new ketcherCore.KetSerializer();
|
|
@@ -21126,7 +21150,9 @@ var SaveDialog = function (_Component) {
|
|
|
21126
21150
|
isLoading: true
|
|
21127
21151
|
});
|
|
21128
21152
|
var factory = new ketcherCore.FormatterFactory(server);
|
|
21129
|
-
var service = factory.create(type, options)
|
|
21153
|
+
var service = factory.create(type, _objectSpread$j(_objectSpread$j({}, options), {}, {
|
|
21154
|
+
ignoreChiralFlag: ignoreChiralFlag
|
|
21155
|
+
}));
|
|
21130
21156
|
return service.getStructureFromStructAsync(struct).then(function (structStr) {
|
|
21131
21157
|
_this.setState({
|
|
21132
21158
|
tabIndex: 0,
|
|
@@ -21408,7 +21434,8 @@ var mapStateToProps$3 = function mapStateToProps(state) {
|
|
|
21408
21434
|
options: state.options.getServerSettings(),
|
|
21409
21435
|
formState: state.modal.form,
|
|
21410
21436
|
moleculeErrors: state.modal.form.moleculeErrors,
|
|
21411
|
-
checkState: state.options.check
|
|
21437
|
+
checkState: state.options.check,
|
|
21438
|
+
ignoreChiralFlag: state.editor.render.options.ignoreChiralFlag
|
|
21412
21439
|
};
|
|
21413
21440
|
};
|
|
21414
21441
|
var mapDispatchToProps$4 = function mapDispatchToProps(dispatch) {
|
|
@@ -23902,6 +23929,9 @@ function initEditor(dispatch, getState) {
|
|
|
23902
23929
|
sGroup: null
|
|
23903
23930
|
});
|
|
23904
23931
|
}
|
|
23932
|
+
},
|
|
23933
|
+
onApiSettings: function onApiSettings(payload) {
|
|
23934
|
+
return dispatch(saveSettings(payload));
|
|
23905
23935
|
}
|
|
23906
23936
|
};
|
|
23907
23937
|
}
|
|
@@ -24004,14 +24034,7 @@ var KetcherBuilder = function () {
|
|
|
24004
24034
|
while (1) {
|
|
24005
24035
|
switch (_context.prev = _context.next) {
|
|
24006
24036
|
case 0:
|
|
24007
|
-
this.structService = createApi(structServiceProvider,
|
|
24008
|
-
'smart-layout': true,
|
|
24009
|
-
'ignore-stereochemistry-errors': true,
|
|
24010
|
-
'mass-skip-error-on-pseudoatoms': false,
|
|
24011
|
-
'gross-formula-add-rsites': true,
|
|
24012
|
-
'aromatize-skip-superatoms': true,
|
|
24013
|
-
'dearomatize-on-load': false
|
|
24014
|
-
});
|
|
24037
|
+
this.structService = createApi(structServiceProvider, ketcherCore.DefaultStructServiceOptions);
|
|
24015
24038
|
case 1:
|
|
24016
24039
|
case "end":
|
|
24017
24040
|
return _context.stop();
|
|
@@ -24044,8 +24067,8 @@ var KetcherBuilder = function () {
|
|
|
24044
24067
|
initApp(element, staticResourcesUrl, {
|
|
24045
24068
|
buttons: buttons || {},
|
|
24046
24069
|
errorHandler: errorHandler || null,
|
|
24047
|
-
version: "2.9.0-rc.
|
|
24048
|
-
buildDate: "2023-03-
|
|
24070
|
+
version: "2.9.0-rc.3" ,
|
|
24071
|
+
buildDate: "2023-03-11T13:55:42" ,
|
|
24049
24072
|
buildNumber: ''
|
|
24050
24073
|
}, structService, resolve);
|
|
24051
24074
|
});
|