ketcher-react 2.22.0-rc.1-dev.1 → 2.22.0-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 +396 -221
- package/dist/index.js.map +1 -1
- package/dist/index.modern.js +396 -221
- package/dist/index.modern.js.map +1 -1
- package/dist/script/editor/tool/helper/filterNotInCollapsedSGroup.d.ts +7 -0
- package/dist/script/ui/views/components/ContextMenu/hooks/useAddAttachmentPoint.d.ts +3 -0
- package/dist/script/ui/views/components/ContextMenu/hooks/useRemoveAttachmentPoint.d.ts +3 -0
- package/package.json +1 -1
package/dist/index.js
CHANGED
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@@ -39,6 +39,7 @@ var _typeof$3 = require('@babel/runtime/helpers/typeof');
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var Ajv = require('ajv');
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var fp = require('lodash/fp');
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var _toConsumableArray = require('@babel/runtime/helpers/toConsumableArray');
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var _ = require('lodash');
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var styled = require('@emotion/styled');
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var _taggedTemplateLiteral = require('@babel/runtime/helpers/taggedTemplateLiteral');
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var KN = require('w3c-keyname');
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@@ -46,7 +47,6 @@ var _slicedToArray$1 = require('@babel/runtime/helpers/slicedToArray');
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var ReactDOM = require('react-dom');
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var reactRedux = require('react-redux');
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var redux = require('redux');
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-
var _ = require('lodash');
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var CFB = require('cfb');
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var require$$0$2 = require('util');
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require('redux-logger');
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@@ -118,12 +118,12 @@ var clsx__default = /*#__PURE__*/_interopDefaultLegacy(clsx);
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var _typeof__default = /*#__PURE__*/_interopDefaultLegacy(_typeof$3);
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var Ajv__default = /*#__PURE__*/_interopDefaultLegacy(Ajv);
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var _toConsumableArray__default = /*#__PURE__*/_interopDefaultLegacy(_toConsumableArray);
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+
var ___default = /*#__PURE__*/_interopDefaultLegacy(_);
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var styled__default = /*#__PURE__*/_interopDefaultLegacy(styled);
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var _taggedTemplateLiteral__default = /*#__PURE__*/_interopDefaultLegacy(_taggedTemplateLiteral);
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var KN__namespace = /*#__PURE__*/_interopNamespace(KN);
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var _slicedToArray__default = /*#__PURE__*/_interopDefaultLegacy(_slicedToArray$1);
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var ReactDOM__default = /*#__PURE__*/_interopDefaultLegacy(ReactDOM);
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-
var ___default = /*#__PURE__*/_interopDefaultLegacy(_);
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var CFB__namespace = /*#__PURE__*/_interopNamespace(CFB);
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var require$$0__default = /*#__PURE__*/_interopDefaultLegacy(require$$0$2);
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var thunk__default = /*#__PURE__*/_interopDefaultLegacy(thunk);
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@@ -685,8 +685,8 @@ 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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function ownKeys$1p(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
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function _objectSpread$1p(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1p(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1p(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
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var editor = {
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resetToSelect: {
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title: 'Reset to Select Tool',
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@@ -941,7 +941,7 @@ 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$1p(_objectSpread$1p(_objectSpread$1p(_objectSpread$1p(_objectSpread$1p({}, 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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@@ -1124,8 +1124,8 @@ function prefetchRender(tmpls, baseUrl, cacheEl) {
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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$1o(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
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function _objectSpread$1o(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1o(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1o(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
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var initOptionsState = {
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app: {
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server: false,
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@@ -1223,29 +1223,29 @@ 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$1o(_objectSpread$1o({}, state), {}, {
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app: _objectSpread$1o(_objectSpread$1o({}, state.app), data)
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});
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if (type === 'SAVE_SETTINGS') {
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-
return _objectSpread$
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settings: _objectSpread$
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return _objectSpread$1o(_objectSpread$1o({}, state), {}, {
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settings: _objectSpread$1o(_objectSpread$1o({}, state.settings), data)
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});
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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$1o(_objectSpread$1o({}, 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$1o(_objectSpread$1o({}, state), {}, {
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analyse: _objectSpread$1o(_objectSpread$1o(_objectSpread$1o({}, 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$1o(_objectSpread$1o({}, state), {}, {
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analyse: _objectSpread$1o(_objectSpread$1o({}, 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$1o(_objectSpread$1o({}, state), {}, {
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recognize: _objectSpread$1o(_objectSpread$1o({}, state.recognize), data)
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});
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return state;
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}
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@@ -1549,8 +1549,8 @@ 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$1n(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
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function _objectSpread$1n(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1n(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1n(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
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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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@@ -1588,7 +1588,7 @@ 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$1n(_objectSpread$1n({}, payload), {}, {
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context: context,
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fieldName: fieldName,
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fieldValue: fValue
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@@ -1602,7 +1602,7 @@ 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$1n(_objectSpread$1n({}, payload), {}, {
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fieldName: fieldName,
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fieldValue: fieldValue
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})
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@@ -1610,7 +1610,7 @@ var onFieldNameChange = function onFieldNameChange(state, payload) {
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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$1n(_objectSpread$1n({}, 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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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$1n(_objectSpread$1n({}, 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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@@ -1758,8 +1758,8 @@ 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$1m(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
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function _objectSpread$1m(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1m(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1m(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
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function indigoVerification(data) {
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return {
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type: INDIGO_VERIFICATION,
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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$1m(_objectSpread$1m({}, 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$1m(_objectSpread$1m({}, state), {}, {
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isAnalyzingFile: data
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});
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}
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queryComponent: 'queryComponent'
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};
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function ownKeys$
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function _objectSpread$
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function ownKeys$1l(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
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function _objectSpread$1l(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1l(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1l(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
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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$1l({}, sdataCustomSchema), {
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key: 'MUL',
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title: 'Multiple group',
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type: 'object',
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@@ -2153,12 +2153,12 @@ function matchCharge(charge) {
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var _excluded$z = ["aromaticity", "ringMembership", "ringSize", "connectivity", "chirality", "customQuery"],
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_excluded2$7 = ["type", "radiobuttons"];
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function ownKeys$
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function _objectSpread$
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function ownKeys$1k(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
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function _objectSpread$1k(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1k(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1k(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
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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$1k({
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type: 'rlabel',
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values: fromRlabel(selem.rglabel)
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}, selem);
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@@ -2414,7 +2414,7 @@ function fromBond(sbond) {
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}
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function toBond(bond) {
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var isCustomQuery = bond.customQuery !== '';
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return _objectSpread$
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return _objectSpread$1k({
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topology: bond.topology,
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reactingCenterStatus: bond.center,
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customQuery: !isCustomQuery ? null : bond.customQuery
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@@ -2510,7 +2510,7 @@ function toSgroup(sgroup) {
|
|
|
2510
2510
|
var type = sgroup.type,
|
|
2511
2511
|
radiobuttons = sgroup.radiobuttons,
|
|
2512
2512
|
props = _objectWithoutProperties__default["default"](sgroup, _excluded2$7);
|
|
2513
|
-
var attrs = _objectSpread$
|
|
2513
|
+
var attrs = _objectSpread$1k({}, props);
|
|
2514
2514
|
var absolute = 'absolute';
|
|
2515
2515
|
var attached = 'attached';
|
|
2516
2516
|
switch (radiobuttons) {
|
|
@@ -3065,8 +3065,8 @@ var tools = typeSchema$1["enum"].reduce(function (res, type, i) {
|
|
|
3065
3065
|
|
|
3066
3066
|
var _excluded$y = ["rescale", "fragment"],
|
|
3067
3067
|
_excluded2$6 = ["isPaste", "method"];
|
|
3068
|
-
function ownKeys$
|
|
3069
|
-
function _objectSpread$
|
|
3068
|
+
function ownKeys$1j(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
3069
|
+
function _objectSpread$1j(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1j(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1j(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
3070
3070
|
function onAction(action) {
|
|
3071
3071
|
if (action && action.dialog) {
|
|
3072
3072
|
return {
|
|
@@ -3126,7 +3126,7 @@ var getSelectionFromStruct = function getSelectionFromStruct(struct) {
|
|
|
3126
3126
|
function load(struct, options) {
|
|
3127
3127
|
return function () {
|
|
3128
3128
|
var _ref = _asyncToGenerator__default["default"]( _regeneratorRuntime__default["default"].mark(function _callee(dispatch, getState) {
|
|
3129
|
-
var state, editor, server, errorHandler, _options2, isPaste, method, otherOptions, parsedStruct, _otherOptions, fragment, hasUnsupportedGroups, oldStruct, stereAtomsMap, isIndigoFunctionCalled;
|
|
3129
|
+
var state, editor, server, errorHandler, _options2, isPaste, method, otherOptions, parsedStruct, _otherOptions, fragment, hasUnsupportedGroups, hasMoleculeToMonomerConnections, oldStruct, stereAtomsMap, isIndigoFunctionCalled;
|
|
3130
3130
|
return _regeneratorRuntime__default["default"].wrap(function _callee$(_context) {
|
|
3131
3131
|
while (1) switch (_context.prev = _context.next) {
|
|
3132
3132
|
case 0:
|
|
@@ -3136,7 +3136,7 @@ function load(struct, options) {
|
|
|
3136
3136
|
errorHandler = editor.errorHandler;
|
|
3137
3137
|
options = options || {};
|
|
3138
3138
|
_options2 = options, isPaste = _options2.isPaste, method = _options2.method, otherOptions = _objectWithoutProperties__default["default"](_options2, _excluded2$6);
|
|
3139
|
-
otherOptions = _objectSpread$
|
|
3139
|
+
otherOptions = _objectSpread$1j(_objectSpread$1j({}, otherOptions), {}, {
|
|
3140
3140
|
'dearomatize-on-load': editor.options()['dearomatize-on-load'],
|
|
3141
3141
|
ignoreChiralFlag: editor.options().ignoreChiralFlag
|
|
3142
3142
|
});
|
|
@@ -3150,18 +3150,23 @@ function load(struct, options) {
|
|
|
3150
3150
|
hasUnsupportedGroups = parsedStruct.sgroups.some(function (sGroup) {
|
|
3151
3151
|
return !supportedSGroupTypes[sGroup.type];
|
|
3152
3152
|
});
|
|
3153
|
+
hasMoleculeToMonomerConnections = parsedStruct.bonds.find(function (_$1, bond) {
|
|
3154
|
+
return _.isNumber(bond.beginSuperatomAttachmentPointNumber) || _.isNumber(bond.endSuperatomAttachmentPointNumber);
|
|
3155
|
+
});
|
|
3153
3156
|
if (!hasUnsupportedGroups) {
|
|
3154
|
-
_context.next =
|
|
3157
|
+
_context.next = 19;
|
|
3155
3158
|
break;
|
|
3156
3159
|
}
|
|
3157
|
-
_context.next =
|
|
3160
|
+
_context.next = 18;
|
|
3158
3161
|
return editor.event.confirm.dispatch();
|
|
3159
|
-
case
|
|
3162
|
+
case 18:
|
|
3160
3163
|
parsedStruct.sgroups = parsedStruct.sgroups.filter(function (_key, sGroup) {
|
|
3161
3164
|
return supportedSGroupTypes[sGroup.type];
|
|
3162
3165
|
});
|
|
3163
|
-
case
|
|
3164
|
-
|
|
3166
|
+
case 19:
|
|
3167
|
+
if (!hasMoleculeToMonomerConnections) {
|
|
3168
|
+
parsedStruct.rescale();
|
|
3169
|
+
}
|
|
3165
3170
|
if (editor.struct().atoms.size) {
|
|
3166
3171
|
oldStruct = editor.struct().clone();
|
|
3167
3172
|
parsedStruct.sgroups.forEach(function (sg, sgId) {
|
|
@@ -3215,23 +3220,23 @@ function load(struct, options) {
|
|
|
3215
3220
|
dispatch({
|
|
3216
3221
|
type: 'MODAL_CLOSE'
|
|
3217
3222
|
});
|
|
3218
|
-
_context.next =
|
|
3223
|
+
_context.next = 41;
|
|
3219
3224
|
break;
|
|
3220
|
-
case
|
|
3221
|
-
_context.prev =
|
|
3225
|
+
case 36:
|
|
3226
|
+
_context.prev = 36;
|
|
3222
3227
|
_context.t0 = _context["catch"](8);
|
|
3223
3228
|
ketcherCore.KetcherLogger.error('shared.ts::load', _context.t0);
|
|
3224
3229
|
dispatch(setAnalyzingFile(false));
|
|
3225
3230
|
_context.t0 && errorHandler && errorHandler(_context.t0.message);
|
|
3226
|
-
case
|
|
3227
|
-
_context.prev =
|
|
3231
|
+
case 41:
|
|
3232
|
+
_context.prev = 41;
|
|
3228
3233
|
ketcherCore.notifyRequestCompleted();
|
|
3229
|
-
return _context.finish(
|
|
3230
|
-
case
|
|
3234
|
+
return _context.finish(41);
|
|
3235
|
+
case 44:
|
|
3231
3236
|
case "end":
|
|
3232
3237
|
return _context.stop();
|
|
3233
3238
|
}
|
|
3234
|
-
}, _callee, null, [[8,
|
|
3239
|
+
}, _callee, null, [[8, 36, 41, 44]]);
|
|
3235
3240
|
}));
|
|
3236
3241
|
return function (_x, _x2) {
|
|
3237
3242
|
return _ref.apply(this, arguments);
|
|
@@ -3261,8 +3266,8 @@ function openInfoModalWithCustomMessage(message) {
|
|
|
3261
3266
|
};
|
|
3262
3267
|
}
|
|
3263
3268
|
|
|
3264
|
-
function ownKeys$
|
|
3265
|
-
function _objectSpread$
|
|
3269
|
+
function ownKeys$1i(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
3270
|
+
function _objectSpread$1i(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1i(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1i(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
3266
3271
|
function checkServer() {
|
|
3267
3272
|
return function (dispatch, getState) {
|
|
3268
3273
|
var _getState = getState(),
|
|
@@ -3403,7 +3408,7 @@ function serverCall(editor, server, method, options, struct) {
|
|
|
3403
3408
|
resetStereoFlagsPosition(currentStruct);
|
|
3404
3409
|
}
|
|
3405
3410
|
var ketSerializer = new ketcherCore.KetSerializer();
|
|
3406
|
-
var serializedStruct = ketSerializer.serialize(currentStruct, undefined, _objectSpread$
|
|
3411
|
+
var serializedStruct = ketSerializer.serialize(currentStruct, undefined, _objectSpread$1i(_objectSpread$1i({}, selection), {}, {
|
|
3407
3412
|
atoms: selectedAtoms,
|
|
3408
3413
|
bonds: selectedBonds
|
|
3409
3414
|
}));
|
|
@@ -3655,7 +3660,7 @@ var zoom = {
|
|
|
3655
3660
|
|
|
3656
3661
|
var openHelpLink = function openHelpLink() {
|
|
3657
3662
|
var _window$open;
|
|
3658
|
-
return (_window$open = window.open("https://github.com/epam/ketcher/blob/".concat("v2.
|
|
3663
|
+
return (_window$open = window.open("https://github.com/epam/ketcher/blob/".concat("v2.22.0-rc.3\n", "/documentation/help.md#ketcher-overview"))) === null || _window$open === void 0 ? void 0 : _window$open.focus();
|
|
3659
3664
|
};
|
|
3660
3665
|
var help = {
|
|
3661
3666
|
help: {
|
|
@@ -3729,9 +3734,9 @@ var fullscreen = {
|
|
|
3729
3734
|
}
|
|
3730
3735
|
};
|
|
3731
3736
|
|
|
3732
|
-
function ownKeys$
|
|
3733
|
-
function _objectSpread$
|
|
3734
|
-
var config = _objectSpread$
|
|
3737
|
+
function ownKeys$1h(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
3738
|
+
function _objectSpread$1h(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1h(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1h(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
3739
|
+
var config = _objectSpread$1h(_objectSpread$1h(_objectSpread$1h(_objectSpread$1h(_objectSpread$1h(_objectSpread$1h(_objectSpread$1h(_objectSpread$1h(_objectSpread$1h({
|
|
3735
3740
|
clear: {
|
|
3736
3741
|
shortcut: ['Mod+Delete', 'Mod+Backspace'],
|
|
3737
3742
|
title: 'Clear Canvas',
|
|
@@ -7980,12 +7985,12 @@ var StyledButton = styled__default["default"].button({
|
|
|
7980
7985
|
});
|
|
7981
7986
|
|
|
7982
7987
|
var _excluded$x = ["children"];
|
|
7983
|
-
function ownKeys$
|
|
7984
|
-
function _objectSpread$
|
|
7988
|
+
function ownKeys$1g(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
7989
|
+
function _objectSpread$1g(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1g(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1g(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
7985
7990
|
var Button = function Button(_ref) {
|
|
7986
7991
|
var children = _ref.children,
|
|
7987
7992
|
props = _objectWithoutProperties__default["default"](_ref, _excluded$x);
|
|
7988
|
-
return jsxRuntime.jsx(StyledButton, _objectSpread$
|
|
7993
|
+
return jsxRuntime.jsx(StyledButton, _objectSpread$1g(_objectSpread$1g({}, props), {}, {
|
|
7989
7994
|
children: children
|
|
7990
7995
|
}));
|
|
7991
7996
|
};
|
|
@@ -8043,10 +8048,10 @@ var StyledInput$1 = styled__default["default"].input({
|
|
|
8043
8048
|
}
|
|
8044
8049
|
});
|
|
8045
8050
|
|
|
8046
|
-
function ownKeys$
|
|
8047
|
-
function _objectSpread$
|
|
8051
|
+
function ownKeys$1f(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
8052
|
+
function _objectSpread$1f(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1f(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1f(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
8048
8053
|
var Input$2 = function Input(props) {
|
|
8049
|
-
return jsxRuntime.jsx(StyledInput$1, _objectSpread$
|
|
8054
|
+
return jsxRuntime.jsx(StyledInput$1, _objectSpread$1f({}, props));
|
|
8050
8055
|
};
|
|
8051
8056
|
|
|
8052
8057
|
var Container = styled__default["default"].div({
|
|
@@ -8135,8 +8140,8 @@ var InfoModal$1 = function InfoModal(_ref) {
|
|
|
8135
8140
|
var styles$g = {"button-common-styles":"Dialog-module_button-common-styles__Xehyp","scrollbar":"Dialog-module_scrollbar__L8hUr","dialog":"Dialog-module_dialog__hiRBI","hide":"Dialog-module_hide__bbkvB","header":"Dialog-module_header__8QGek","btnContainer":"Dialog-module_btnContainer__ulrFM","buttonTop":"Dialog-module_buttonTop__91ha8","closeButton":"Dialog-module_closeButton__XyaAE","footer":"Dialog-module_footer__PliV0","ok":"Dialog-module_ok__BUQ6q","cancel":"Dialog-module_cancel__8d83c","withDivider":"Dialog-module_withDivider__YBKiQ","body":"Dialog-module_body__EWh4H","withMargin":"Dialog-module_withMargin__-zVS4"};
|
|
8136
8141
|
|
|
8137
8142
|
var _excluded$w = ["children", "title", "params", "result", "valid", "buttons", "headerContent", "footerContent", "className", "buttonsNameMap", "needMargin", "withDivider", "focusable"];
|
|
8138
|
-
function ownKeys$
|
|
8139
|
-
function _objectSpread$
|
|
8143
|
+
function ownKeys$1e(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
8144
|
+
function _objectSpread$1e(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1e(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1e(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
8140
8145
|
var Dialog = function Dialog(props) {
|
|
8141
8146
|
var children = props.children,
|
|
8142
8147
|
title = props.title,
|
|
@@ -8191,7 +8196,7 @@ var Dialog = function Dialog(props) {
|
|
|
8191
8196
|
event.stopPropagation();
|
|
8192
8197
|
}
|
|
8193
8198
|
};
|
|
8194
|
-
return jsxRuntime.jsxs("div", _objectSpread$
|
|
8199
|
+
return jsxRuntime.jsxs("div", _objectSpread$1e(_objectSpread$1e({
|
|
8195
8200
|
ref: dialogRef,
|
|
8196
8201
|
role: "dialog",
|
|
8197
8202
|
onSubmit: function onSubmit(event) {
|
|
@@ -8517,8 +8522,8 @@ function usePortalStyle(_ref) {
|
|
|
8517
8522
|
return [portalStyle];
|
|
8518
8523
|
}
|
|
8519
8524
|
|
|
8520
|
-
function ownKeys$
|
|
8521
|
-
function _objectSpread$
|
|
8525
|
+
function ownKeys$1d(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
8526
|
+
function _objectSpread$1d(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1d(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1d(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
8522
8527
|
var ToolbarMultiToolItem = function ToolbarMultiToolItem(props) {
|
|
8523
8528
|
var id = props.id,
|
|
8524
8529
|
options = props.options,
|
|
@@ -8592,7 +8597,7 @@ var ToolbarMultiToolItem = function ToolbarMultiToolItem(props) {
|
|
|
8592
8597
|
ref: ref,
|
|
8593
8598
|
className: classes$O.root,
|
|
8594
8599
|
"data-testid": "".concat(dataTestId || iconName, "-in-toolbar"),
|
|
8595
|
-
children: [jsxRuntime.jsx(ActionButton, _objectSpread$
|
|
8600
|
+
children: [jsxRuntime.jsx(ActionButton, _objectSpread$1d(_objectSpread$1d({}, actionButtonProps), {}, {
|
|
8596
8601
|
className: className,
|
|
8597
8602
|
name: iconName,
|
|
8598
8603
|
action: config[currentId],
|
|
@@ -8698,8 +8703,8 @@ var TemplatesList = function TemplatesList(props) {
|
|
|
8698
8703
|
var classes$N = {"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"};
|
|
8699
8704
|
|
|
8700
8705
|
var _excluded$v = ["className"];
|
|
8701
|
-
function ownKeys$
|
|
8702
|
-
function _objectSpread$
|
|
8706
|
+
function ownKeys$1c(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
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|
+
function _objectSpread$1c(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1c(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1c(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
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8708
|
var Group$1 = function Group(_ref) {
|
|
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8709
|
var children = _ref.children,
|
|
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8710
|
className = _ref.className;
|
|
@@ -8724,22 +8729,22 @@ var BottomToolbar = function BottomToolbar(props) {
|
|
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8729
|
indigoVerification: indigoVerification,
|
|
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|
disableableButtons: disableableButtons,
|
|
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8731
|
onAction: onAction
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|
-
}), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
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|
+
}), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$1c({
|
|
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8733
|
id: "template-lib"
|
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|
}, rest))]
|
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})
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|
});
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};
|
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function ownKeys$
|
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8735
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-
function _objectSpread$
|
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+
function ownKeys$1b(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
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|
+
function _objectSpread$1b(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1b(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1b(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
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function openDialog(dispatch, dialogName, props) {
|
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|
return new Promise(function (resolve, reject) {
|
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|
dispatch({
|
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type: 'MODAL_OPEN',
|
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data: {
|
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|
name: dialogName,
|
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prop: _objectSpread$
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prop: _objectSpread$1b(_objectSpread$1b({}, props), {}, {
|
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onResult: resolve,
|
|
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|
onCancel: reject
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|
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8750
|
})
|
|
@@ -8758,14 +8763,14 @@ function modalReducer() {
|
|
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8758
8763
|
return null;
|
|
8759
8764
|
}
|
|
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8765
|
var formState = formReducer(state.form, action);
|
|
8761
|
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return _objectSpread$
|
|
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|
+
return _objectSpread$1b(_objectSpread$1b({}, state), {}, {
|
|
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8767
|
form: formState
|
|
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|
});
|
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}
|
|
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switch (type) {
|
|
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8771
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case 'MODAL_CLOSE':
|
|
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8772
|
if (state !== null && state !== void 0 && state.parentModal) {
|
|
8768
|
-
state.parentModal.prop = _objectSpread$
|
|
8773
|
+
state.parentModal.prop = _objectSpread$1b(_objectSpread$1b(_objectSpread$1b({}, state.parentModal.prop), state.parentModal.form.result), {}, {
|
|
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8774
|
isRestoredModal: true
|
|
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8775
|
});
|
|
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return state.parentModal;
|
|
@@ -8783,8 +8788,8 @@ function modalReducer() {
|
|
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8788
|
}
|
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8789
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}
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function ownKeys$
|
|
8787
|
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function _objectSpread$
|
|
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|
+
function ownKeys$1a(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
8792
|
+
function _objectSpread$1a(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$1a(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$1a(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
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|
function selectTmpl(tmpl) {
|
|
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8794
|
return {
|
|
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8795
|
type: 'TMPL_SELECT',
|
|
@@ -8892,7 +8897,7 @@ function saveUserTmpl(struct) {
|
|
|
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|
var name = _ref.name,
|
|
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|
attach = _ref.attach;
|
|
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|
tmpl.struct.name = name.trim();
|
|
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|
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tmpl.props = _objectSpread$
|
|
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|
+
tmpl.props = _objectSpread$1a(_objectSpread$1a({}, attach), {}, {
|
|
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8901
|
group: 'User Templates'
|
|
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8902
|
});
|
|
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8903
|
var lib = getState().templates.lib.concat(tmpl);
|
|
@@ -8932,7 +8937,7 @@ function templatesReducer() {
|
|
|
8932
8937
|
if (tmplActions.includes(action.type)) return Object.assign({}, state, action.data);
|
|
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|
if (attachActions.includes(action.type)) {
|
|
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8939
|
var attach = Object.assign({}, state.attach, action.data);
|
|
8935
|
-
return _objectSpread$
|
|
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|
+
return _objectSpread$1a(_objectSpread$1a({}, state), {}, {
|
|
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8941
|
attach: attach
|
|
8937
8942
|
});
|
|
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|
}
|
|
@@ -8941,7 +8946,7 @@ function templatesReducer() {
|
|
|
8941
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|
var lib = currentState.lib.filter(function (value) {
|
|
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8947
|
return value !== action.data.tmpl;
|
|
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|
});
|
|
8944
|
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return _objectSpread$
|
|
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|
+
return _objectSpread$1a(_objectSpread$1a({}, currentState), {}, {
|
|
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8950
|
lib: lib
|
|
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8951
|
});
|
|
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|
}
|
|
@@ -9003,8 +9008,8 @@ function abbreviationLookupReducer() {
|
|
|
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9008
|
}
|
|
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9009
|
}
|
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|
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function ownKeys$
|
|
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|
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function _objectSpread$
|
|
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|
+
function ownKeys$19(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
9012
|
+
function _objectSpread$19(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$19(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$19(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
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9013
|
var initialState$3 = {
|
|
9009
9014
|
cursorPosition: {
|
|
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9015
|
x: 0,
|
|
@@ -9029,7 +9034,7 @@ function commonReducer() {
|
|
|
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|
switch (action.type) {
|
|
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|
case COMMON_ACTIONS.COMMON_UPDATE_CURSOR_POSITION:
|
|
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|
{
|
|
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|
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return _objectSpread$
|
|
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|
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return _objectSpread$19(_objectSpread$19({}, state), {}, {
|
|
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|
cursorPosition: {
|
|
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|
x: action.data.x,
|
|
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|
y: action.data.y
|
|
@@ -9042,8 +9047,8 @@ function commonReducer() {
|
|
|
9042
9047
|
}
|
|
9043
9048
|
|
|
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|
var _excluded$u = ["type", "action"];
|
|
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|
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function ownKeys$
|
|
9046
|
-
function _objectSpread$
|
|
9050
|
+
function ownKeys$18(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
9051
|
+
function _objectSpread$18(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$18(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$18(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
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9052
|
function execute(activeTool, _ref) {
|
|
9048
9053
|
var action = _ref.action,
|
|
9049
9054
|
editor = _ref.editor,
|
|
@@ -9101,7 +9106,7 @@ function actionStateReducer () {
|
|
|
9101
9106
|
}
|
|
9102
9107
|
case 'ACTION':
|
|
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9108
|
{
|
|
9104
|
-
activeTool = execute(state && state.activeTool, _objectSpread$
|
|
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|
+
activeTool = execute(state && state.activeTool, _objectSpread$18(_objectSpread$18({}, params), {}, {
|
|
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9110
|
action: action
|
|
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9111
|
}));
|
|
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9112
|
if (activeTool.tool === 'select') {
|
|
@@ -11706,8 +11711,8 @@ var errors = {
|
|
|
11706
11711
|
codes: codes_1
|
|
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|
};
|
|
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|
|
|
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|
-
function ownKeys$
|
|
11710
|
-
function _objectSpread$
|
|
11714
|
+
function ownKeys$17(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
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|
+
function _objectSpread$17(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$17(Object(t), !0).forEach(function (r) { _defineProperty(e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$17(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
11711
11716
|
function _defineProperty(obj, key, value) { key = _toPropertyKey(key); if (key in obj) { Object.defineProperty(obj, key, { value: value, enumerable: true, configurable: true, writable: true }); } else { obj[key] = value; } return obj; }
|
|
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11717
|
function _classCallCheck(instance, Constructor) { if (!(instance instanceof Constructor)) { throw new TypeError("Cannot call a class as a function"); } }
|
|
11713
11718
|
function _defineProperties(target, props) { for (var i = 0; i < props.length; i++) { var descriptor = props[i]; descriptor.enumerable = descriptor.enumerable || false; descriptor.configurable = true; if ("value" in descriptor) descriptor.writable = true; Object.defineProperty(target, _toPropertyKey(descriptor.key), descriptor); } }
|
|
@@ -12135,7 +12140,7 @@ var AssertionError = /*#__PURE__*/function (_Error, _inspect$custom) {
|
|
|
12135
12140
|
// the minimum depth. Otherwise those values would be too verbose compared
|
|
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12141
|
// to the actual error message which contains a combined view of these two
|
|
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12142
|
// input values.
|
|
12138
|
-
return inspect(this, _objectSpread$
|
|
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|
+
return inspect(this, _objectSpread$17(_objectSpread$17({}, ctx), {}, {
|
|
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12144
|
customInspect: false,
|
|
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12145
|
depth: 0
|
|
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12146
|
}));
|
|
@@ -13755,8 +13760,8 @@ function setFunctionalGroupsTooltip(_ref) {
|
|
|
13755
13760
|
showTooltip(editor, infoPanelData);
|
|
13756
13761
|
}
|
|
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13762
|
|
|
13758
|
-
function ownKeys$
|
|
13759
|
-
function _objectSpread$
|
|
13763
|
+
function ownKeys$16(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
13764
|
+
function _objectSpread$16(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$16(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$16(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
13760
13765
|
var initialState$2 = {
|
|
13761
13766
|
lib: [],
|
|
13762
13767
|
functionalGroupInfo: null,
|
|
@@ -13769,9 +13774,9 @@ var functionalGroupsReducer = function functionalGroupsReducer() {
|
|
|
13769
13774
|
payload = _ref.payload;
|
|
13770
13775
|
switch (type) {
|
|
13771
13776
|
case 'FG_INIT':
|
|
13772
|
-
return _objectSpread$
|
|
13777
|
+
return _objectSpread$16(_objectSpread$16({}, state), payload);
|
|
13773
13778
|
case 'FG_HIGHLIGHT':
|
|
13774
|
-
return _objectSpread$
|
|
13779
|
+
return _objectSpread$16(_objectSpread$16({}, state), {}, {
|
|
13775
13780
|
functionalGroupInfo: payload
|
|
13776
13781
|
});
|
|
13777
13782
|
default:
|
|
@@ -13829,8 +13834,8 @@ function initFGTemplates() {
|
|
|
13829
13834
|
|
|
13830
13835
|
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";
|
|
13831
13836
|
|
|
13832
|
-
function ownKeys$
|
|
13833
|
-
function _objectSpread$
|
|
13837
|
+
function ownKeys$15(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
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|
+
function _objectSpread$15(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$15(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$15(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
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13839
|
var initialState$1 = {
|
|
13835
13840
|
lib: [],
|
|
13836
13841
|
mode: MODES.FG
|
|
@@ -13842,7 +13847,7 @@ var saltsAndSolventsReducer = function saltsAndSolventsReducer() {
|
|
|
13842
13847
|
payload = _ref.payload;
|
|
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13848
|
switch (type) {
|
|
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13849
|
case 'SALTS_AND_SOLVENTS_INIT':
|
|
13845
|
-
return _objectSpread$
|
|
13850
|
+
return _objectSpread$15(_objectSpread$15({}, state), payload);
|
|
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13851
|
default:
|
|
13847
13852
|
return state;
|
|
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13853
|
}
|
|
@@ -13891,8 +13896,8 @@ function initSaltsAndSolventsTemplates() {
|
|
|
13891
13896
|
}();
|
|
13892
13897
|
}
|
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13893
13898
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13894
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-
function ownKeys$
|
|
13895
|
-
function _objectSpread$
|
|
13899
|
+
function ownKeys$14(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
13900
|
+
function _objectSpread$14(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$14(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$14(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
13896
13901
|
var initial = {
|
|
13897
13902
|
freqAtoms: [],
|
|
13898
13903
|
currentAtom: 0,
|
|
@@ -13912,7 +13917,7 @@ function updateVisibleTools(visibleTool, activeTool) {
|
|
|
13912
13917
|
if (key === 'shape' && menuHeight > 900) return res;
|
|
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13918
|
if (!key.match(regExp) || menuHeight > 700) res[key] = visibleTool[key];
|
|
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13919
|
return res;
|
|
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|
-
}, _objectSpread$
|
|
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|
+
}, _objectSpread$14({}, activeTool));
|
|
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13921
|
}
|
|
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13922
|
function initResize() {
|
|
13918
13923
|
return function (dispatch, getState) {
|
|
@@ -13936,41 +13941,41 @@ function toolbarReducer () {
|
|
|
13936
13941
|
case 'ACTION':
|
|
13937
13942
|
{
|
|
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13943
|
var visibleTool = toolInMenu(action.action);
|
|
13939
|
-
return visibleTool ? _objectSpread$
|
|
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|
+
return visibleTool ? _objectSpread$14(_objectSpread$14({}, state), {}, {
|
|
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13945
|
opened: null,
|
|
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|
-
visibleTools: _objectSpread$
|
|
13942
|
-
}) : _objectSpread$
|
|
13946
|
+
visibleTools: _objectSpread$14(_objectSpread$14({}, state.visibleTools), visibleTool)
|
|
13947
|
+
}) : _objectSpread$14(_objectSpread$14({}, state), {}, {
|
|
13943
13948
|
opened: null
|
|
13944
13949
|
});
|
|
13945
13950
|
}
|
|
13946
13951
|
case 'ADD_ATOMS':
|
|
13947
13952
|
{
|
|
13948
13953
|
var newState = addFreqAtom(data, state.freqAtoms, state.currentAtom);
|
|
13949
|
-
return _objectSpread$
|
|
13954
|
+
return _objectSpread$14(_objectSpread$14({}, state), newState);
|
|
13950
13955
|
}
|
|
13951
13956
|
case 'CLEAR_VISIBLE':
|
|
13952
13957
|
{
|
|
13953
13958
|
var activeTool = toolInMenu(action.data);
|
|
13954
13959
|
var correctTools = updateVisibleTools(state.visibleTools, activeTool);
|
|
13955
|
-
return _objectSpread$
|
|
13960
|
+
return _objectSpread$14(_objectSpread$14({}, state), {}, {
|
|
13956
13961
|
opened: null,
|
|
13957
|
-
visibleTools: _objectSpread$
|
|
13962
|
+
visibleTools: _objectSpread$14({}, correctTools)
|
|
13958
13963
|
});
|
|
13959
13964
|
}
|
|
13960
13965
|
case 'OPENED':
|
|
13961
13966
|
{
|
|
13962
|
-
return data.isSelected && state.opened ? _objectSpread$
|
|
13967
|
+
return data.isSelected && state.opened ? _objectSpread$14(_objectSpread$14({}, state), {}, {
|
|
13963
13968
|
opened: null
|
|
13964
|
-
}) : _objectSpread$
|
|
13969
|
+
}) : _objectSpread$14(_objectSpread$14({}, state), {}, {
|
|
13965
13970
|
opened: data.menuName
|
|
13966
13971
|
});
|
|
13967
13972
|
}
|
|
13968
13973
|
case 'UPDATE':
|
|
13969
|
-
return _objectSpread$
|
|
13974
|
+
return _objectSpread$14(_objectSpread$14({}, state), {}, {
|
|
13970
13975
|
opened: null
|
|
13971
13976
|
});
|
|
13972
13977
|
case 'MODAL_OPEN':
|
|
13973
|
-
return _objectSpread$
|
|
13978
|
+
return _objectSpread$14(_objectSpread$14({}, state), {}, {
|
|
13974
13979
|
opened: null
|
|
13975
13980
|
});
|
|
13976
13981
|
default:
|
|
@@ -14013,8 +14018,8 @@ function hiddenAncestor(el, base) {
|
|
|
14013
14018
|
return findEl;
|
|
14014
14019
|
}
|
|
14015
14020
|
|
|
14016
|
-
function ownKeys$
|
|
14017
|
-
function _objectSpread$
|
|
14021
|
+
function ownKeys$13(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
14022
|
+
function _objectSpread$13(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$13(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$13(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
14018
14023
|
var initialState = {
|
|
14019
14024
|
visible: false,
|
|
14020
14025
|
rotateHandlePosition: {
|
|
@@ -14036,7 +14041,7 @@ var floatingToolsReducer = function floatingToolsReducer() {
|
|
|
14036
14041
|
payload = _ref.payload;
|
|
14037
14042
|
switch (type) {
|
|
14038
14043
|
case 'UPDATE_FLOATING_TOOLS':
|
|
14039
|
-
return _objectSpread$
|
|
14044
|
+
return _objectSpread$13(_objectSpread$13({}, state), payload);
|
|
14040
14045
|
default:
|
|
14041
14046
|
return state;
|
|
14042
14047
|
}
|
|
@@ -14044,8 +14049,8 @@ var floatingToolsReducer = function floatingToolsReducer() {
|
|
|
14044
14049
|
|
|
14045
14050
|
var _excluded$t = ["type"],
|
|
14046
14051
|
_excluded2$5 = ["buttons"];
|
|
14047
|
-
function ownKeys$
|
|
14048
|
-
function _objectSpread$
|
|
14052
|
+
function ownKeys$12(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
14053
|
+
function _objectSpread$12(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$12(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$12(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
14049
14054
|
var shared = redux.combineReducers({
|
|
14050
14055
|
common: commonReducer,
|
|
14051
14056
|
actionState: actionStateReducer,
|
|
@@ -14078,11 +14083,11 @@ function getRootReducer(setEditor) {
|
|
|
14078
14083
|
{
|
|
14079
14084
|
action.type;
|
|
14080
14085
|
var data = _objectWithoutProperties__default["default"](action, _excluded$t);
|
|
14081
|
-
if (data) state = _objectSpread$
|
|
14086
|
+
if (data) state = _objectSpread$12(_objectSpread$12({}, state), data);
|
|
14082
14087
|
}
|
|
14083
14088
|
}
|
|
14084
|
-
var sh = shared(state, _objectSpread$
|
|
14085
|
-
var finalState = sh === state.shared ? state : _objectSpread$
|
|
14089
|
+
var sh = shared(state, _objectSpread$12(_objectSpread$12({}, action), fp.pick(['editor', 'server', 'options'], state)));
|
|
14090
|
+
var finalState = sh === state.shared ? state : _objectSpread$12(_objectSpread$12({}, state), sh);
|
|
14086
14091
|
global.currentState = finalState;
|
|
14087
14092
|
return finalState;
|
|
14088
14093
|
};
|
|
@@ -14171,8 +14176,8 @@ function useSettingsContext() {
|
|
|
14171
14176
|
return React__default["default"].useContext(settingsContext);
|
|
14172
14177
|
}
|
|
14173
14178
|
|
|
14174
|
-
function ownKeys$
|
|
14175
|
-
function _objectSpread$
|
|
14179
|
+
function ownKeys$11(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
14180
|
+
function _objectSpread$11(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$11(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$11(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
14176
14181
|
var throttleMilliseconds = 100;
|
|
14177
14182
|
function useThrottleResizeObserver() {
|
|
14178
14183
|
var options = arguments.length > 0 && arguments[0] !== undefined ? arguments[0] : {};
|
|
@@ -14186,11 +14191,11 @@ function useThrottleResizeObserver() {
|
|
|
14186
14191
|
var onResize = React.useMemo(function () {
|
|
14187
14192
|
return _.throttle(setSize, throttleMilliseconds);
|
|
14188
14193
|
}, []);
|
|
14189
|
-
var _useResizeObserver = useResizeObserver__default["default"](_objectSpread$
|
|
14194
|
+
var _useResizeObserver = useResizeObserver__default["default"](_objectSpread$11({
|
|
14190
14195
|
onResize: onResize
|
|
14191
14196
|
}, options)),
|
|
14192
14197
|
ref = _useResizeObserver.ref;
|
|
14193
|
-
return _objectSpread$
|
|
14198
|
+
return _objectSpread$11({
|
|
14194
14199
|
ref: ref
|
|
14195
14200
|
}, size);
|
|
14196
14201
|
}
|
|
@@ -14320,13 +14325,13 @@ var mediaSizes$2 = {
|
|
|
14320
14325
|
};
|
|
14321
14326
|
|
|
14322
14327
|
var _excluded$s = ["height"];
|
|
14323
|
-
function ownKeys
|
|
14324
|
-
function _objectSpread
|
|
14328
|
+
function ownKeys$10(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
14329
|
+
function _objectSpread$10(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$10(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$10(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
14325
14330
|
var Bond$1 = function Bond(props) {
|
|
14326
14331
|
var height = props.height,
|
|
14327
14332
|
rest = _objectWithoutProperties__default["default"](props, _excluded$s);
|
|
14328
14333
|
if (height && height <= mediaSizes$2.bondCollapsableHeight) {
|
|
14329
|
-
return jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread
|
|
14334
|
+
return jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$10({
|
|
14330
14335
|
id: "bonds",
|
|
14331
14336
|
options: groupOptions,
|
|
14332
14337
|
variant: "grouped",
|
|
@@ -14334,35 +14339,35 @@ var Bond$1 = function Bond(props) {
|
|
|
14334
14339
|
}, rest));
|
|
14335
14340
|
}
|
|
14336
14341
|
return jsxRuntime.jsxs(jsxRuntime.Fragment, {
|
|
14337
|
-
children: [jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread
|
|
14342
|
+
children: [jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$10({
|
|
14338
14343
|
id: "bond-common",
|
|
14339
14344
|
options: bondCommon
|
|
14340
|
-
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread
|
|
14345
|
+
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$10({
|
|
14341
14346
|
id: "bond-stereo",
|
|
14342
14347
|
options: bondStereo
|
|
14343
|
-
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread
|
|
14348
|
+
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$10({
|
|
14344
14349
|
id: "bond-query",
|
|
14345
14350
|
options: bondQuery
|
|
14346
|
-
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread
|
|
14351
|
+
}, rest)), jsxRuntime.jsx(ToolbarMultiToolItem, _objectSpread$10({
|
|
14347
14352
|
id: "bond-special",
|
|
14348
14353
|
options: bondSpecial
|
|
14349
14354
|
}, rest))]
|
|
14350
14355
|
});
|
|
14351
14356
|
};
|
|
14352
14357
|
|
|
14353
|
-
function ownKeys
|
|
14354
|
-
function _objectSpread
|
|
14358
|
+
function ownKeys$$(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
14359
|
+
function _objectSpread$$(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$$(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$$(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
14355
14360
|
var RGroup$1 = function RGroup(props) {
|
|
14356
|
-
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread
|
|
14361
|
+
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$$({
|
|
14357
14362
|
id: "rgroup",
|
|
14358
14363
|
options: rGroupOptions
|
|
14359
14364
|
}, props));
|
|
14360
14365
|
};
|
|
14361
14366
|
|
|
14362
|
-
function ownKeys$
|
|
14363
|
-
function _objectSpread$
|
|
14367
|
+
function ownKeys$_(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
14368
|
+
function _objectSpread$_(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$_(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$_(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
14364
14369
|
var Shape = function Shape(props) {
|
|
14365
|
-
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
14370
|
+
return jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$_({
|
|
14366
14371
|
id: "shapes",
|
|
14367
14372
|
options: shapeOptions
|
|
14368
14373
|
}, props));
|
|
@@ -14371,8 +14376,8 @@ var Shape = function Shape(props) {
|
|
|
14371
14376
|
var classes$L = {"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"};
|
|
14372
14377
|
|
|
14373
14378
|
var _excluded$r = ["className"];
|
|
14374
|
-
function ownKeys$
|
|
14375
|
-
function _objectSpread$
|
|
14379
|
+
function ownKeys$Z(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
14380
|
+
function _objectSpread$Z(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$Z(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$Z(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
14376
14381
|
var LeftToolbar = function LeftToolbar(props) {
|
|
14377
14382
|
var _scrollRef$current;
|
|
14378
14383
|
var className = props.className,
|
|
@@ -14398,7 +14403,7 @@ var LeftToolbar = function LeftToolbar(props) {
|
|
|
14398
14403
|
var id = _ref.id,
|
|
14399
14404
|
options = _ref.options,
|
|
14400
14405
|
dataTestId = _ref.dataTestId;
|
|
14401
|
-
return ToolbarGroupItem(_objectSpread$
|
|
14406
|
+
return ToolbarGroupItem(_objectSpread$Z({
|
|
14402
14407
|
id: id,
|
|
14403
14408
|
options: options,
|
|
14404
14409
|
dataTestId: dataTestId
|
|
@@ -14435,16 +14440,16 @@ var LeftToolbar = function LeftToolbar(props) {
|
|
|
14435
14440
|
children: visibleItems.map(function (item) {
|
|
14436
14441
|
switch (item.id) {
|
|
14437
14442
|
case 'bond-common':
|
|
14438
|
-
return React.createElement(Bond$1, _objectSpread$
|
|
14443
|
+
return React.createElement(Bond$1, _objectSpread$Z(_objectSpread$Z({}, rest), {}, {
|
|
14439
14444
|
height: height,
|
|
14440
14445
|
key: item.id
|
|
14441
14446
|
}));
|
|
14442
14447
|
case 'rgroup':
|
|
14443
|
-
return React.createElement(RGroup$1, _objectSpread$
|
|
14448
|
+
return React.createElement(RGroup$1, _objectSpread$Z(_objectSpread$Z({}, rest), {}, {
|
|
14444
14449
|
key: item.id
|
|
14445
14450
|
}));
|
|
14446
14451
|
case 'shapes':
|
|
14447
|
-
return React.createElement(Shape, _objectSpread$
|
|
14452
|
+
return React.createElement(Shape, _objectSpread$Z(_objectSpread$Z({}, rest), {}, {
|
|
14448
14453
|
key: item.id
|
|
14449
14454
|
}));
|
|
14450
14455
|
case 'bonds':
|
|
@@ -14572,14 +14577,14 @@ var LeftToolbarContainer = reactRedux.connect(mapStateToProps$k, mapDispatchToPr
|
|
|
14572
14577
|
var classes$K = {"button-common-styles":"Atom-module_button-common-styles__j3EUJ","scrollbar":"Atom-module_scrollbar__iO-Ni","atom":"Atom-module_atom__g2RUu"};
|
|
14573
14578
|
|
|
14574
14579
|
var _excluded$q = ["el", "shortcut", "selected"];
|
|
14575
|
-
function ownKeys$
|
|
14576
|
-
function _objectSpread$
|
|
14580
|
+
function ownKeys$Y(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
14581
|
+
function _objectSpread$Y(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$Y(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$Y(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
14577
14582
|
function Atom$1(_ref) {
|
|
14578
14583
|
var el = _ref.el,
|
|
14579
14584
|
shortcut = _ref.shortcut,
|
|
14580
14585
|
selected = _ref.selected,
|
|
14581
14586
|
props = _objectWithoutProperties__default["default"](_ref, _excluded$q);
|
|
14582
|
-
return jsxRuntime.jsx("button", _objectSpread$
|
|
14587
|
+
return jsxRuntime.jsx("button", _objectSpread$Y(_objectSpread$Y({
|
|
14583
14588
|
title: shortcut ? "".concat(el.title, " (").concat(shortcut, ")") : el.title,
|
|
14584
14589
|
className: clsx__default["default"](classes$K.atom, {
|
|
14585
14590
|
selected: selected
|
|
@@ -14640,8 +14645,8 @@ var HorizontalDivider = function HorizontalDivider() {
|
|
|
14640
14645
|
};
|
|
14641
14646
|
|
|
14642
14647
|
var _excluded$p = ["className"];
|
|
14643
|
-
function ownKeys$
|
|
14644
|
-
function _objectSpread$
|
|
14648
|
+
function ownKeys$X(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
14649
|
+
function _objectSpread$X(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$X(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$X(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
14645
14650
|
var Group = function Group(_ref) {
|
|
14646
14651
|
var children = _ref.children,
|
|
14647
14652
|
className = _ref.className;
|
|
@@ -14707,7 +14712,7 @@ var RightToolbar = function RightToolbar(props) {
|
|
|
14707
14712
|
atoms: freqAtoms,
|
|
14708
14713
|
active: active,
|
|
14709
14714
|
onAction: onAction
|
|
14710
|
-
}), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
14715
|
+
}), jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$X({
|
|
14711
14716
|
id: "period-table"
|
|
14712
14717
|
}, rest))]
|
|
14713
14718
|
})
|
|
@@ -14717,11 +14722,11 @@ var RightToolbar = function RightToolbar(props) {
|
|
|
14717
14722
|
className: classes$J.groupItem,
|
|
14718
14723
|
children: jsxRuntime.jsxs("div", {
|
|
14719
14724
|
ref: sizeRef,
|
|
14720
|
-
children: [jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
14725
|
+
children: [jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$X({
|
|
14721
14726
|
id: "any-atom"
|
|
14722
14727
|
}, rest)), jsxRuntime.jsx("div", {
|
|
14723
14728
|
className: classes$J.button,
|
|
14724
|
-
children: jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$
|
|
14729
|
+
children: jsxRuntime.jsx(ToolbarGroupItem, _objectSpread$X({
|
|
14725
14730
|
id: "extended-table"
|
|
14726
14731
|
}, rest))
|
|
14727
14732
|
})]
|
|
@@ -15579,8 +15584,8 @@ var selectAbbreviationLookupValue = function selectAbbreviationLookupValue(state
|
|
|
15579
15584
|
return (_state$abbreviationLo = state.abbreviationLookup.lookupValue) !== null && _state$abbreviationLo !== void 0 ? _state$abbreviationLo : '';
|
|
15580
15585
|
};
|
|
15581
15586
|
|
|
15582
|
-
function ownKeys$
|
|
15583
|
-
function _objectSpread$
|
|
15587
|
+
function ownKeys$W(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
15588
|
+
function _objectSpread$W(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$W(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$W(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
15584
15589
|
var destinationVectorMapping = {
|
|
15585
15590
|
ArrowUp: new ketcherCore.Vec2(0, -1),
|
|
15586
15591
|
ArrowDown: new ketcherCore.Vec2(0, 1),
|
|
@@ -15605,7 +15610,7 @@ function moveSelectedItems(editor, key, isShiftPressed) {
|
|
|
15605
15610
|
if (isClose) {
|
|
15606
15611
|
var moveStep = isShiftPressed ? getFasterStep(destinationVectorInCanvas) : destinationVectorInCanvas;
|
|
15607
15612
|
editor.render.setViewBox(function (prev) {
|
|
15608
|
-
return _objectSpread$
|
|
15613
|
+
return _objectSpread$W(_objectSpread$W({}, prev), {}, {
|
|
15609
15614
|
minX: prev.minX + moveStep.x,
|
|
15610
15615
|
minY: prev.minY + moveStep.y
|
|
15611
15616
|
});
|
|
@@ -16247,9 +16252,53 @@ function atomLongtapEvent(tool, render) {
|
|
|
16247
16252
|
};
|
|
16248
16253
|
}
|
|
16249
16254
|
|
|
16255
|
+
function filterNotInContractedSGroup(itemsToFilter, struct) {
|
|
16256
|
+
var _itemsToFilter$atoms$, _itemsToFilter$atoms, _itemsToFilter$bonds$, _itemsToFilter$bonds;
|
|
16257
|
+
return {
|
|
16258
|
+
atoms: (_itemsToFilter$atoms$ = (_itemsToFilter$atoms = itemsToFilter.atoms) === null || _itemsToFilter$atoms === void 0 ? void 0 : _itemsToFilter$atoms.filter(function (atomId) {
|
|
16259
|
+
var groupId = struct.getGroupIdFromAtomId(atomId);
|
|
16260
|
+
if (isNotCollapsedSGroup(groupId, struct)) {
|
|
16261
|
+
return true;
|
|
16262
|
+
} else {
|
|
16263
|
+
var sGroup = struct.sgroups.get(groupId);
|
|
16264
|
+
return (sGroup === null || sGroup === void 0 ? void 0 : sGroup.getAttachmentAtomId()) === atomId;
|
|
16265
|
+
}
|
|
16266
|
+
})) !== null && _itemsToFilter$atoms$ !== void 0 ? _itemsToFilter$atoms$ : [],
|
|
16267
|
+
bonds: (_itemsToFilter$bonds$ = (_itemsToFilter$bonds = itemsToFilter.bonds) === null || _itemsToFilter$bonds === void 0 ? void 0 : _itemsToFilter$bonds.filter(function (bondId) {
|
|
16268
|
+
var groupId = struct.getGroupIdFromBondId(bondId);
|
|
16269
|
+
return isNotCollapsedSGroup(groupId, struct);
|
|
16270
|
+
})) !== null && _itemsToFilter$bonds$ !== void 0 ? _itemsToFilter$bonds$ : []
|
|
16271
|
+
};
|
|
16272
|
+
}
|
|
16273
|
+
function isNotCollapsedSGroup(groupId, struct) {
|
|
16274
|
+
if (groupId === null) {
|
|
16275
|
+
return true;
|
|
16276
|
+
}
|
|
16277
|
+
var sGroup = struct.sgroups.get(groupId);
|
|
16278
|
+
if (!sGroup) {
|
|
16279
|
+
throw new Error("sGroup with id = \"".concat(groupId, "\" must be defined, unexpected behaviour"));
|
|
16280
|
+
}
|
|
16281
|
+
return sGroup.checkAttr('expanded', true);
|
|
16282
|
+
}
|
|
16283
|
+
function filterNotPartOfSuperatomWithoutLabel(itemsToFilter, struct) {
|
|
16284
|
+
var _itemsToFilter$atoms$2, _itemsToFilter$atoms2, _itemsToFilter$bonds$2, _itemsToFilter$bonds2;
|
|
16285
|
+
return {
|
|
16286
|
+
atoms: (_itemsToFilter$atoms$2 = (_itemsToFilter$atoms2 = itemsToFilter.atoms) === null || _itemsToFilter$atoms2 === void 0 ? void 0 : _itemsToFilter$atoms2.filter(function (atomId) {
|
|
16287
|
+
var _struct$getGroupFromA;
|
|
16288
|
+
return !((_struct$getGroupFromA = struct.getGroupFromAtomId(atomId)) !== null && _struct$getGroupFromA !== void 0 && _struct$getGroupFromA.isSuperatomWithoutLabel);
|
|
16289
|
+
})) !== null && _itemsToFilter$atoms$2 !== void 0 ? _itemsToFilter$atoms$2 : [],
|
|
16290
|
+
bonds: (_itemsToFilter$bonds$2 = (_itemsToFilter$bonds2 = itemsToFilter.bonds) === null || _itemsToFilter$bonds2 === void 0 ? void 0 : _itemsToFilter$bonds2.filter(function (bondId) {
|
|
16291
|
+
var _struct$getGroupFromB;
|
|
16292
|
+
return !((_struct$getGroupFromB = struct.getGroupFromBondId(bondId)) !== null && _struct$getGroupFromB !== void 0 && _struct$getGroupFromB.isSuperatomWithoutLabel);
|
|
16293
|
+
})) !== null && _itemsToFilter$bonds$2 !== void 0 ? _itemsToFilter$bonds$2 : []
|
|
16294
|
+
};
|
|
16295
|
+
}
|
|
16296
|
+
|
|
16250
16297
|
function _createForOfIteratorHelper$d(o, allowArrayLike) { var it = typeof Symbol !== "undefined" && o[Symbol.iterator] || o["@@iterator"]; if (!it) { if (Array.isArray(o) || (it = _unsupportedIterableToArray$d(o)) || allowArrayLike && o && typeof o.length === "number") { if (it) o = it; var i = 0; var F = function F() {}; return { s: F, n: function n() { if (i >= o.length) return { done: true }; return { done: false, value: o[i++] }; }, e: function e(_e) { throw _e; }, f: F }; } throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method."); } var normalCompletion = true, didErr = false, err; return { s: function s() { it = it.call(o); }, n: function n() { var step = it.next(); normalCompletion = step.done; return step; }, e: function e(_e2) { didErr = true; err = _e2; }, f: function f() { try { if (!normalCompletion && it["return"] != null) it["return"](); } finally { if (didErr) throw err; } } }; }
|
|
16251
16298
|
function _unsupportedIterableToArray$d(o, minLen) { if (!o) return; if (typeof o === "string") return _arrayLikeToArray$d(o, minLen); var n = Object.prototype.toString.call(o).slice(8, -1); if (n === "Object" && o.constructor) n = o.constructor.name; if (n === "Map" || n === "Set") return Array.from(o); if (n === "Arguments" || /^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)) return _arrayLikeToArray$d(o, minLen); }
|
|
16252
16299
|
function _arrayLikeToArray$d(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; }
|
|
16300
|
+
function ownKeys$V(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
16301
|
+
function _objectSpread$V(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$V(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$V(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
16253
16302
|
var searchMaps = ['atoms', 'bonds', 'sgroups', 'functionalGroups', 'sgroupData'];
|
|
16254
16303
|
var SGroupTool = function () {
|
|
16255
16304
|
function SGroupTool(editor) {
|
|
@@ -16262,11 +16311,22 @@ var SGroupTool = function () {
|
|
|
16262
16311
|
key: "checkSelection",
|
|
16263
16312
|
value: function checkSelection() {
|
|
16264
16313
|
var selection = this.editor.selection() || {};
|
|
16314
|
+
var struct = this.editor.render.ctab;
|
|
16315
|
+
var molecule = struct.molecule;
|
|
16316
|
+
var filteredAtomsAndBonds = filterNotPartOfSuperatomWithoutLabel({
|
|
16317
|
+
atoms: selection.atoms,
|
|
16318
|
+
bonds: selection.bonds
|
|
16319
|
+
}, molecule);
|
|
16320
|
+
selection = _objectSpread$V(_objectSpread$V({}, selection), {}, {
|
|
16321
|
+
atoms: filteredAtomsAndBonds.atoms,
|
|
16322
|
+
bonds: filteredAtomsAndBonds.bonds
|
|
16323
|
+
});
|
|
16324
|
+
selection = this.editor.selection(selection) || {};
|
|
16325
|
+
this.editor.rotateController.rerender();
|
|
16326
|
+
this.editor.update(true);
|
|
16265
16327
|
if (selection.atoms && selection.bonds) {
|
|
16266
16328
|
var _this$editor$selectio;
|
|
16267
16329
|
var selectedAtoms = (_this$editor$selectio = this.editor.selection()) === null || _this$editor$selectio === void 0 ? void 0 : _this$editor$selectio.atoms;
|
|
16268
|
-
var struct = this.editor.render.ctab;
|
|
16269
|
-
var molecule = struct.molecule;
|
|
16270
16330
|
var sgroups = molecule.sgroups;
|
|
16271
16331
|
var newSelected = {
|
|
16272
16332
|
atoms: [],
|
|
@@ -16539,6 +16599,9 @@ var SGroupTool = function () {
|
|
|
16539
16599
|
atomsResult.forEach(function (id) {
|
|
16540
16600
|
var _struct$sgroups$get3, _newSelected$atoms3;
|
|
16541
16601
|
var fgId = ketcherCore.FunctionalGroup.findFunctionalGroupByAtom(functionalGroups, id);
|
|
16602
|
+
if (fgId === null) {
|
|
16603
|
+
return;
|
|
16604
|
+
}
|
|
16542
16605
|
var sgroupAtoms = ketcherCore.SGroup.getAtoms(molecule, (_struct$sgroups$get3 = struct.sgroups.get(fgId)) === null || _struct$sgroups$get3 === void 0 ? void 0 : _struct$sgroups$get3.item);
|
|
16543
16606
|
(_newSelected$atoms3 = newSelected.atoms).push.apply(_newSelected$atoms3, _toConsumableArray__default["default"](sgroupAtoms));
|
|
16544
16607
|
});
|
|
@@ -16547,6 +16610,9 @@ var SGroupTool = function () {
|
|
|
16547
16610
|
bondsResult.forEach(function (id) {
|
|
16548
16611
|
var _struct$sgroups$get4, _newSelected$bonds3;
|
|
16549
16612
|
var fgId = ketcherCore.FunctionalGroup.findFunctionalGroupByBond(molecule, functionalGroups, id);
|
|
16613
|
+
if (fgId === null) {
|
|
16614
|
+
return;
|
|
16615
|
+
}
|
|
16550
16616
|
var sgroupBonds = ketcherCore.SGroup.getBonds(molecule, (_struct$sgroups$get4 = struct.sgroups.get(fgId)) === null || _struct$sgroups$get4 === void 0 ? void 0 : _struct$sgroups$get4.item);
|
|
16551
16617
|
(_newSelected$bonds3 = newSelected.bonds).push.apply(_newSelected$bonds3, _toConsumableArray__default["default"](sgroupBonds));
|
|
16552
16618
|
});
|
|
@@ -16601,6 +16667,14 @@ var SGroupTool = function () {
|
|
|
16601
16667
|
var selection = null;
|
|
16602
16668
|
if (this.lassoHelper.running(event)) {
|
|
16603
16669
|
selection = newSelected.atoms.length > 0 ? selMerge(this.lassoHelper.end(event), newSelected, false) : this.lassoHelper.end(event);
|
|
16670
|
+
var filteredAtomsAndBonds = filterNotPartOfSuperatomWithoutLabel({
|
|
16671
|
+
atoms: selection.atoms,
|
|
16672
|
+
bonds: selection.bonds
|
|
16673
|
+
}, molecule);
|
|
16674
|
+
selection = _objectSpread$V(_objectSpread$V({}, selection), {}, {
|
|
16675
|
+
atoms: filteredAtomsAndBonds.atoms,
|
|
16676
|
+
bonds: filteredAtomsAndBonds.bonds
|
|
16677
|
+
});
|
|
16604
16678
|
this.editor.selection(selection);
|
|
16605
16679
|
} else {
|
|
16606
16680
|
if (!ci) {
|
|
@@ -16945,35 +17019,6 @@ function updateSelectedBonds(_ref) {
|
|
|
16945
17019
|
}
|
|
16946
17020
|
}
|
|
16947
17021
|
|
|
16948
|
-
function filterNotInContractedSGroup(itemsToFilter, struct) {
|
|
16949
|
-
var _itemsToFilter$atoms$, _itemsToFilter$atoms, _itemsToFilter$bonds$, _itemsToFilter$bonds;
|
|
16950
|
-
return {
|
|
16951
|
-
atoms: (_itemsToFilter$atoms$ = (_itemsToFilter$atoms = itemsToFilter.atoms) === null || _itemsToFilter$atoms === void 0 ? void 0 : _itemsToFilter$atoms.filter(function (atomId) {
|
|
16952
|
-
var groupId = struct.getGroupIdFromAtomId(atomId);
|
|
16953
|
-
if (isNotCollapsedSGroup(groupId, struct)) {
|
|
16954
|
-
return true;
|
|
16955
|
-
} else {
|
|
16956
|
-
var sGroup = struct.sgroups.get(groupId);
|
|
16957
|
-
return (sGroup === null || sGroup === void 0 ? void 0 : sGroup.getAttachmentAtomId()) === atomId;
|
|
16958
|
-
}
|
|
16959
|
-
})) !== null && _itemsToFilter$atoms$ !== void 0 ? _itemsToFilter$atoms$ : [],
|
|
16960
|
-
bonds: (_itemsToFilter$bonds$ = (_itemsToFilter$bonds = itemsToFilter.bonds) === null || _itemsToFilter$bonds === void 0 ? void 0 : _itemsToFilter$bonds.filter(function (bondId) {
|
|
16961
|
-
var groupId = struct.getGroupIdFromBondId(bondId);
|
|
16962
|
-
return isNotCollapsedSGroup(groupId, struct);
|
|
16963
|
-
})) !== null && _itemsToFilter$bonds$ !== void 0 ? _itemsToFilter$bonds$ : []
|
|
16964
|
-
};
|
|
16965
|
-
}
|
|
16966
|
-
function isNotCollapsedSGroup(groupId, struct) {
|
|
16967
|
-
if (groupId === null) {
|
|
16968
|
-
return true;
|
|
16969
|
-
}
|
|
16970
|
-
var sGroup = struct.sgroups.get(groupId);
|
|
16971
|
-
if (!sGroup) {
|
|
16972
|
-
throw new Error("sGroup with id = \"".concat(groupId, "\" must be defined, unexpected behaviour"));
|
|
16973
|
-
}
|
|
16974
|
-
return sGroup.checkAttr('expanded', true);
|
|
16975
|
-
}
|
|
16976
|
-
|
|
16977
17022
|
function customOnChangeHandler(action, handler) {
|
|
16978
17023
|
var data = [];
|
|
16979
17024
|
action.operations.reverse().forEach(function (operation) {
|
|
@@ -17664,9 +17709,10 @@ function getNewSelectedItems(editor, selectedSgroups) {
|
|
|
17664
17709
|
_step3;
|
|
17665
17710
|
try {
|
|
17666
17711
|
for (_iterator3.s(); !(_step3 = _iterator3.n()).done;) {
|
|
17712
|
+
var _sgroup$item;
|
|
17667
17713
|
var sgId = _step3.value;
|
|
17668
17714
|
var sgroup = editor.render.ctab.sgroups.get(sgId);
|
|
17669
|
-
if (sgroup) {
|
|
17715
|
+
if (sgroup && !((_sgroup$item = sgroup.item) !== null && _sgroup$item !== void 0 && _sgroup$item.isSuperatomWithoutLabel)) {
|
|
17670
17716
|
var _newSelected$atoms2, _newSelected$bonds2;
|
|
17671
17717
|
var sgroupAtoms = ketcherCore.SGroup.getAtoms(editor.struct(), sgroup.item);
|
|
17672
17718
|
var sgroupBonds = ketcherCore.SGroup.getBonds(editor.struct(), sgroup.item);
|
|
@@ -19277,7 +19323,7 @@ function findClosestAtom(restruct, pos, skip, minDist) {
|
|
|
19277
19323
|
minDist = minDist || maxMinDist;
|
|
19278
19324
|
minDist = Math.min(minDist, maxMinDist);
|
|
19279
19325
|
restruct.atoms.forEach(function (atom, aid) {
|
|
19280
|
-
if (ketcherCore.FunctionalGroup.isAtomInContractedFunctionalGroup(atom.a, sGroups, functionalGroups, true)) {
|
|
19326
|
+
if (ketcherCore.FunctionalGroup.isAtomInContractedFunctionalGroup(atom.a, sGroups, functionalGroups, true) || ketcherCore.Atom.isHiddenLeavingGroupAtom(restruct.molecule, aid)) {
|
|
19281
19327
|
return null;
|
|
19282
19328
|
}
|
|
19283
19329
|
var isSkippedAtom = aid === skipId || atom.a.isPreview;
|
|
@@ -19315,7 +19361,7 @@ function findClosestBond(restruct, pos, skip, minDist, options) {
|
|
|
19315
19361
|
}
|
|
19316
19362
|
var p1 = restruct.atoms.get(bond.b.begin).a.pp;
|
|
19317
19363
|
var p2 = restruct.atoms.get(bond.b.end).a.pp;
|
|
19318
|
-
if (ketcherCore.FunctionalGroup.isBondInContractedFunctionalGroup(bond.b, sGroups, functionalGroups) || ketcherCore.SGroup.isBondInContractedSGroup(bond.b, sGroups)) {
|
|
19364
|
+
if (ketcherCore.FunctionalGroup.isBondInContractedFunctionalGroup(bond.b, sGroups, functionalGroups) || ketcherCore.SGroup.isBondInContractedSGroup(bond.b, sGroups) || ketcherCore.Bond.isBondToHiddenLeavingGroup(restruct.molecule, bond.b)) {
|
|
19319
19365
|
return null;
|
|
19320
19366
|
}
|
|
19321
19367
|
var mid = ketcherCore.Vec2.lc2(p1, 0.5, p2, 0.5);
|
|
@@ -19487,7 +19533,7 @@ function findClosestSGroup(restruct, pos) {
|
|
|
19487
19533
|
var ret = null;
|
|
19488
19534
|
var minDist = SELECTION_DISTANCE_COEFFICIENT;
|
|
19489
19535
|
restruct.molecule.sgroups.forEach(function (sg, sgid) {
|
|
19490
|
-
if (sg.isContracted()) return null;
|
|
19536
|
+
if (sg.isContracted() || sg.isSuperatomWithoutLabel) return null;
|
|
19491
19537
|
var d = sg.bracketDirection;
|
|
19492
19538
|
var n = d.rotateSC(1, 0);
|
|
19493
19539
|
var pg = new ketcherCore.Vec2(ketcherCore.Vec2.dot(pos, d), ketcherCore.Vec2.dot(pos, n));
|
|
@@ -19923,10 +19969,12 @@ var BondTool = function () {
|
|
|
19923
19969
|
} finally {
|
|
19924
19970
|
_iterator.f();
|
|
19925
19971
|
}
|
|
19926
|
-
|
|
19927
|
-
|
|
19928
|
-
|
|
19929
|
-
|
|
19972
|
+
if (result.length) {
|
|
19973
|
+
this.editor.event.removeFG.dispatch({
|
|
19974
|
+
fgIds: result
|
|
19975
|
+
});
|
|
19976
|
+
return;
|
|
19977
|
+
}
|
|
19930
19978
|
} else if (bondResult.length > 0) {
|
|
19931
19979
|
var _iterator2 = _createForOfIteratorHelper$6(bondResult),
|
|
19932
19980
|
_step2;
|
|
@@ -19943,10 +19991,12 @@ var BondTool = function () {
|
|
|
19943
19991
|
} finally {
|
|
19944
19992
|
_iterator2.f();
|
|
19945
19993
|
}
|
|
19946
|
-
|
|
19947
|
-
|
|
19948
|
-
|
|
19949
|
-
|
|
19994
|
+
if (result.length) {
|
|
19995
|
+
this.editor.event.removeFG.dispatch({
|
|
19996
|
+
fgIds: result
|
|
19997
|
+
});
|
|
19998
|
+
return;
|
|
19999
|
+
}
|
|
19950
20000
|
}
|
|
19951
20001
|
var attachmentAtomId;
|
|
19952
20002
|
if ((ci === null || ci === void 0 ? void 0 : ci.map) === 'functionalGroups') {
|
|
@@ -20236,10 +20286,12 @@ var ChainTool = function () {
|
|
|
20236
20286
|
} finally {
|
|
20237
20287
|
_iterator.f();
|
|
20238
20288
|
}
|
|
20239
|
-
|
|
20240
|
-
|
|
20241
|
-
|
|
20242
|
-
|
|
20289
|
+
if (result.length) {
|
|
20290
|
+
this.editor.event.removeFG.dispatch({
|
|
20291
|
+
fgIds: result
|
|
20292
|
+
});
|
|
20293
|
+
return;
|
|
20294
|
+
}
|
|
20243
20295
|
} else if (bondResult.length > 0) {
|
|
20244
20296
|
var _iterator2 = _createForOfIteratorHelper$5(bondResult),
|
|
20245
20297
|
_step2;
|
|
@@ -20256,10 +20308,12 @@ var ChainTool = function () {
|
|
|
20256
20308
|
} finally {
|
|
20257
20309
|
_iterator2.f();
|
|
20258
20310
|
}
|
|
20259
|
-
|
|
20260
|
-
|
|
20261
|
-
|
|
20262
|
-
|
|
20311
|
+
if (result.length) {
|
|
20312
|
+
this.editor.event.removeFG.dispatch({
|
|
20313
|
+
fgIds: result
|
|
20314
|
+
});
|
|
20315
|
+
return;
|
|
20316
|
+
}
|
|
20263
20317
|
}
|
|
20264
20318
|
this.editor.hover(null);
|
|
20265
20319
|
this.dragCtx = {
|
|
@@ -21045,12 +21099,6 @@ var PasteTool = function () {
|
|
|
21045
21099
|
this.dragCtx.action = action;
|
|
21046
21100
|
this.editor.update(this.dragCtx.action, true);
|
|
21047
21101
|
} else {
|
|
21048
|
-
var _struct = this.editor.struct();
|
|
21049
|
-
this.struct.sgroups.forEach(function (sgroup) {
|
|
21050
|
-
if (sgroup.isNotContractible(_struct)) {
|
|
21051
|
-
sgroup.setAttr('expanded', true);
|
|
21052
|
-
}
|
|
21053
|
-
});
|
|
21054
21102
|
var _fromPaste5 = ketcherCore.fromPaste(this.restruct, this.struct, this.editor.render.page2obj(event)),
|
|
21055
21103
|
_fromPaste6 = _slicedToArray__default["default"](_fromPaste5, 2),
|
|
21056
21104
|
_action = _fromPaste6[0],
|
|
@@ -23957,6 +24005,106 @@ function ButtonGroup(_ref) {
|
|
|
23957
24005
|
});
|
|
23958
24006
|
}
|
|
23959
24007
|
|
|
24008
|
+
var useAddAttachmentPoint = function useAddAttachmentPoint() {
|
|
24009
|
+
var _useAppContext = useAppContext(),
|
|
24010
|
+
getKetcherInstance = _useAppContext.getKetcherInstance;
|
|
24011
|
+
var handler = React.useCallback( function () {
|
|
24012
|
+
var _ref2 = _asyncToGenerator__default["default"]( _regeneratorRuntime__default["default"].mark(function _callee(_ref) {
|
|
24013
|
+
var _props$atomIds;
|
|
24014
|
+
var props, editor, restruct, struct, atomId, sgroup, bondAdditionResult, action, addedLeavingGroupAtomId, moleculeAtoms, sgroupAttachmentPoints, lastAttachmentPoint;
|
|
24015
|
+
return _regeneratorRuntime__default["default"].wrap(function _callee$(_context) {
|
|
24016
|
+
while (1) switch (_context.prev = _context.next) {
|
|
24017
|
+
case 0:
|
|
24018
|
+
props = _ref.props;
|
|
24019
|
+
editor = getKetcherInstance().editor;
|
|
24020
|
+
restruct = editor.render.ctab;
|
|
24021
|
+
struct = editor.struct();
|
|
24022
|
+
atomId = props === null || props === void 0 || (_props$atomIds = props.atomIds) === null || _props$atomIds === void 0 ? void 0 : _props$atomIds[0];
|
|
24023
|
+
sgroup = struct.getGroupFromAtomId(atomId);
|
|
24024
|
+
if (_.isNumber(atomId)) {
|
|
24025
|
+
_context.next = 8;
|
|
24026
|
+
break;
|
|
24027
|
+
}
|
|
24028
|
+
return _context.abrupt("return");
|
|
24029
|
+
case 8:
|
|
24030
|
+
bondAdditionResult = ketcherCore.fromBondAddition(restruct, {
|
|
24031
|
+
type: ketcherCore.Bond.PATTERN.TYPE.SINGLE
|
|
24032
|
+
}, atomId, {
|
|
24033
|
+
label: 'H'
|
|
24034
|
+
});
|
|
24035
|
+
action = bondAdditionResult[0];
|
|
24036
|
+
addedLeavingGroupAtomId = bondAdditionResult[2];
|
|
24037
|
+
if (!sgroup) {
|
|
24038
|
+
moleculeAtoms = struct.findConnectedComponent(atomId);
|
|
24039
|
+
action.mergeWith(ketcherCore.fromSgroupAddition(restruct, ketcherCore.SGroup.TYPES.SUP, moleculeAtoms, {
|
|
24040
|
+
expanded: true
|
|
24041
|
+
}, restruct.molecule.sgroups.newId(), [new ketcherCore.SGroupAttachmentPoint(atomId, addedLeavingGroupAtomId, undefined, 1)]));
|
|
24042
|
+
} else {
|
|
24043
|
+
sgroupAttachmentPoints = (sgroup === null || sgroup === void 0 ? void 0 : sgroup.getAttachmentPoints()) || [];
|
|
24044
|
+
lastAttachmentPoint = sgroupAttachmentPoints[sgroupAttachmentPoints.length - 1];
|
|
24045
|
+
action.mergeWith(ketcherCore.fromSgroupAttachmentPointAddition(restruct, sgroup.id, new ketcherCore.SGroupAttachmentPoint(atomId, addedLeavingGroupAtomId, undefined, (lastAttachmentPoint.attachmentPointNumber || 0) + 1)));
|
|
24046
|
+
}
|
|
24047
|
+
editor.update(action);
|
|
24048
|
+
editor.selection(null);
|
|
24049
|
+
case 14:
|
|
24050
|
+
case "end":
|
|
24051
|
+
return _context.stop();
|
|
24052
|
+
}
|
|
24053
|
+
}, _callee);
|
|
24054
|
+
}));
|
|
24055
|
+
return function (_x) {
|
|
24056
|
+
return _ref2.apply(this, arguments);
|
|
24057
|
+
};
|
|
24058
|
+
}(), [getKetcherInstance]);
|
|
24059
|
+
return [handler];
|
|
24060
|
+
};
|
|
24061
|
+
|
|
24062
|
+
var useRemoveAttachmentPoint = function useRemoveAttachmentPoint() {
|
|
24063
|
+
var _useAppContext = useAppContext(),
|
|
24064
|
+
getKetcherInstance = _useAppContext.getKetcherInstance;
|
|
24065
|
+
var handler = React.useCallback( function () {
|
|
24066
|
+
var _ref2 = _asyncToGenerator__default["default"]( _regeneratorRuntime__default["default"].mark(function _callee(_ref) {
|
|
24067
|
+
var _props$atomIds;
|
|
24068
|
+
var props, editor, restruct, struct, atomId, sgroup, sgroupAttachmentPoints, atomExternalConnections, atomFreeAttachmentPoints, attachmentPointToDelete, action;
|
|
24069
|
+
return _regeneratorRuntime__default["default"].wrap(function _callee$(_context) {
|
|
24070
|
+
while (1) switch (_context.prev = _context.next) {
|
|
24071
|
+
case 0:
|
|
24072
|
+
props = _ref.props;
|
|
24073
|
+
editor = getKetcherInstance().editor;
|
|
24074
|
+
restruct = editor.render.ctab;
|
|
24075
|
+
struct = editor.struct();
|
|
24076
|
+
atomId = props === null || props === void 0 || (_props$atomIds = props.atomIds) === null || _props$atomIds === void 0 ? void 0 : _props$atomIds[0];
|
|
24077
|
+
sgroup = struct.getGroupFromAtomId(atomId);
|
|
24078
|
+
sgroupAttachmentPoints = (sgroup === null || sgroup === void 0 ? void 0 : sgroup.getAttachmentPoints()) || [];
|
|
24079
|
+
atomExternalConnections = ketcherCore.Atom.getAttachmentAtomExternalConnections(struct, atomId);
|
|
24080
|
+
atomFreeAttachmentPoints = sgroupAttachmentPoints === null || sgroupAttachmentPoints === void 0 ? void 0 : sgroupAttachmentPoints.filter(function (attachmentPoint) {
|
|
24081
|
+
return attachmentPoint.atomId === atomId && !(atomExternalConnections !== null && atomExternalConnections !== void 0 && atomExternalConnections.find(function (_, bond) {
|
|
24082
|
+
return bond.endSuperatomAttachmentPointNumber === attachmentPoint.attachmentPointNumber || bond.beginSuperatomAttachmentPointNumber === attachmentPoint.attachmentPointNumber;
|
|
24083
|
+
}));
|
|
24084
|
+
});
|
|
24085
|
+
attachmentPointToDelete = atomFreeAttachmentPoints[atomFreeAttachmentPoints.length - 1];
|
|
24086
|
+
if (!(!_.isNumber(atomId) || !attachmentPointToDelete)) {
|
|
24087
|
+
_context.next = 12;
|
|
24088
|
+
break;
|
|
24089
|
+
}
|
|
24090
|
+
return _context.abrupt("return");
|
|
24091
|
+
case 12:
|
|
24092
|
+
action = ketcherCore.fromOneAtomDeletion(restruct, attachmentPointToDelete.leaveAtomId);
|
|
24093
|
+
editor.update(action);
|
|
24094
|
+
editor.selection(null);
|
|
24095
|
+
case 15:
|
|
24096
|
+
case "end":
|
|
24097
|
+
return _context.stop();
|
|
24098
|
+
}
|
|
24099
|
+
}, _callee);
|
|
24100
|
+
}));
|
|
24101
|
+
return function (_x) {
|
|
24102
|
+
return _ref2.apply(this, arguments);
|
|
24103
|
+
};
|
|
24104
|
+
}(), [getKetcherInstance]);
|
|
24105
|
+
return [handler];
|
|
24106
|
+
};
|
|
24107
|
+
|
|
23960
24108
|
function ownKeys$M(e, r) { var t = Object.keys(e); if (Object.getOwnPropertySymbols) { var o = Object.getOwnPropertySymbols(e); r && (o = o.filter(function (r) { return Object.getOwnPropertyDescriptor(e, r).enumerable; })), t.push.apply(t, o); } return t; }
|
|
23961
24109
|
function _objectSpread$M(e) { for (var r = 1; r < arguments.length; r++) { var t = null != arguments[r] ? arguments[r] : {}; r % 2 ? ownKeys$M(Object(t), !0).forEach(function (r) { _defineProperty__default["default"](e, r, t[r]); }) : Object.getOwnPropertyDescriptors ? Object.defineProperties(e, Object.getOwnPropertyDescriptors(t)) : ownKeys$M(Object(t)).forEach(function (r) { Object.defineProperty(e, r, Object.getOwnPropertyDescriptor(t, r)); }); } return e; }
|
|
23962
24110
|
var _atom$properties = atom.properties,
|
|
@@ -24025,10 +24173,16 @@ var atomPropertiesForSubMenu = [{
|
|
|
24025
24173
|
};
|
|
24026
24174
|
})));
|
|
24027
24175
|
var AtomMenuItems = function AtomMenuItems(props) {
|
|
24028
|
-
var _props$propsFromTrigg4;
|
|
24176
|
+
var _props$propsFromTrigg4, _props$propsFromTrigg5, _props$propsFromTrigg6;
|
|
24029
24177
|
var _useAtomEdit = useAtomEdit(),
|
|
24030
24178
|
_useAtomEdit2 = _slicedToArray__default["default"](_useAtomEdit, 1),
|
|
24031
24179
|
handleEdit = _useAtomEdit2[0];
|
|
24180
|
+
var _useAddAttachmentPoin = useAddAttachmentPoint(),
|
|
24181
|
+
_useAddAttachmentPoin2 = _slicedToArray__default["default"](_useAddAttachmentPoin, 1),
|
|
24182
|
+
handleAddAttachmentPoint = _useAddAttachmentPoin2[0];
|
|
24183
|
+
var _useRemoveAttachmentP = useRemoveAttachmentPoint(),
|
|
24184
|
+
_useRemoveAttachmentP2 = _slicedToArray__default["default"](_useRemoveAttachmentP, 1),
|
|
24185
|
+
handleRemoveAttachmentPoint = _useRemoveAttachmentP2[0];
|
|
24032
24186
|
var _useAtomStereo = useAtomStereo(),
|
|
24033
24187
|
_useAtomStereo2 = _slicedToArray__default["default"](_useAtomStereo, 2),
|
|
24034
24188
|
handleStereo = _useAtomStereo2[0],
|
|
@@ -24037,6 +24191,7 @@ var AtomMenuItems = function AtomMenuItems(props) {
|
|
|
24037
24191
|
var _useAppContext = useAppContext(),
|
|
24038
24192
|
getKetcherInstance = _useAppContext.getKetcherInstance;
|
|
24039
24193
|
var editor = getKetcherInstance().editor;
|
|
24194
|
+
var struct = editor.struct();
|
|
24040
24195
|
var getPropertyValue = function getPropertyValue(key) {
|
|
24041
24196
|
var _props$propsFromTrigg;
|
|
24042
24197
|
var ctab = editor.render.ctab;
|
|
@@ -24064,10 +24219,24 @@ var AtomMenuItems = function AtomMenuItems(props) {
|
|
|
24064
24219
|
});
|
|
24065
24220
|
}
|
|
24066
24221
|
};
|
|
24222
|
+
var onlyOneAtomSelected = ((_props$propsFromTrigg4 = props.propsFromTrigger) === null || _props$propsFromTrigg4 === void 0 || (_props$propsFromTrigg4 = _props$propsFromTrigg4.atomIds) === null || _props$propsFromTrigg4 === void 0 ? void 0 : _props$propsFromTrigg4.length) === 1;
|
|
24223
|
+
var selectedAtomId = (_props$propsFromTrigg5 = props.propsFromTrigger) === null || _props$propsFromTrigg5 === void 0 || (_props$propsFromTrigg5 = _props$propsFromTrigg5.atomIds) === null || _props$propsFromTrigg5 === void 0 ? void 0 : _props$propsFromTrigg5[0];
|
|
24224
|
+
var sgroup = _.isNumber(selectedAtomId) ? struct.getGroupFromAtomId(selectedAtomId) : undefined;
|
|
24225
|
+
var atomInSgroupWithLabel = sgroup && !(sgroup !== null && sgroup !== void 0 && sgroup.isSuperatomWithoutLabel);
|
|
24226
|
+
var attachmentPoints = (sgroup === null || sgroup === void 0 ? void 0 : sgroup.getAttachmentPoints()) || [];
|
|
24227
|
+
var maxAttachmentPointsAmount = attachmentPoints.length >= 8;
|
|
24228
|
+
var isAtomSuperatomAttachmentPoint = ketcherCore.Atom.isSuperatomAttachmentAtom(struct, selectedAtomId);
|
|
24229
|
+
var isAtomSuperatomLeavingGroup = ketcherCore.Atom.isSuperatomLeavingGroupAtom(struct, selectedAtomId);
|
|
24230
|
+
var atomExternalConnections = _.isNumber(selectedAtomId) ? ketcherCore.Atom.getAttachmentAtomExternalConnections(struct, selectedAtomId) : undefined;
|
|
24231
|
+
var atomFreeAttachmentPoints = attachmentPoints === null || attachmentPoints === void 0 ? void 0 : attachmentPoints.filter(function (attachmentPoint) {
|
|
24232
|
+
return attachmentPoint.atomId === selectedAtomId && !(atomExternalConnections !== null && atomExternalConnections !== void 0 && atomExternalConnections.some(function (bond) {
|
|
24233
|
+
return bond.endSuperatomAttachmentPointNumber === attachmentPoint.attachmentPointNumber || bond.beginSuperatomAttachmentPointNumber === attachmentPoint.attachmentPointNumber;
|
|
24234
|
+
}));
|
|
24235
|
+
});
|
|
24067
24236
|
return jsxRuntime.jsxs(jsxRuntime.Fragment, {
|
|
24068
24237
|
children: [jsxRuntime.jsx(reactContexify.Item, _objectSpread$M(_objectSpread$M({}, props), {}, {
|
|
24069
24238
|
onClick: handleEdit,
|
|
24070
|
-
children: (_props$
|
|
24239
|
+
children: (_props$propsFromTrigg6 = props.propsFromTrigger) !== null && _props$propsFromTrigg6 !== void 0 && _props$propsFromTrigg6.extraItemsSelected ? 'Edit selected atoms...' : 'Edit...'
|
|
24071
24240
|
})), jsxRuntime.jsx(reactContexify.Item, _objectSpread$M(_objectSpread$M({}, props), {}, {
|
|
24072
24241
|
disabled: stereoDisabled,
|
|
24073
24242
|
onClick: handleStereo,
|
|
@@ -24093,6 +24262,12 @@ var AtomMenuItems = function AtomMenuItems(props) {
|
|
|
24093
24262
|
}
|
|
24094
24263
|
}));
|
|
24095
24264
|
})
|
|
24265
|
+
})), onlyOneAtomSelected && !atomInSgroupWithLabel && !maxAttachmentPointsAmount && !isAtomSuperatomLeavingGroup && jsxRuntime.jsx(reactContexify.Item, _objectSpread$M(_objectSpread$M({}, props), {}, {
|
|
24266
|
+
onClick: handleAddAttachmentPoint,
|
|
24267
|
+
children: "Add attachment point"
|
|
24268
|
+
})), isAtomSuperatomAttachmentPoint && atomFreeAttachmentPoints.length > 0 && jsxRuntime.jsx(reactContexify.Item, _objectSpread$M(_objectSpread$M({}, props), {}, {
|
|
24269
|
+
onClick: handleRemoveAttachmentPoint,
|
|
24270
|
+
children: "Remove attachment point"
|
|
24096
24271
|
})), jsxRuntime.jsx(reactContexify.Item, _objectSpread$M(_objectSpread$M({}, props), {}, {
|
|
24097
24272
|
onClick: handleDelete,
|
|
24098
24273
|
children: "Delete"
|
|
@@ -24662,7 +24837,7 @@ function getMenuPropsForClosestItem(editor, closestItem) {
|
|
|
24662
24837
|
case 'bonds':
|
|
24663
24838
|
{
|
|
24664
24839
|
var functionalGroup = ketcherCore.FunctionalGroup.findFunctionalGroupByBond(struct, struct.functionalGroups, closestItem.id, true);
|
|
24665
|
-
return functionalGroup === null ? {
|
|
24840
|
+
return functionalGroup === null || functionalGroup !== null && functionalGroup !== void 0 && functionalGroup.relatedSGroup.isSuperatomWithoutLabel ? {
|
|
24666
24841
|
id: CONTEXT_MENU_ID.FOR_BONDS,
|
|
24667
24842
|
bondIds: [closestItem.id]
|
|
24668
24843
|
} : {
|
|
@@ -24673,7 +24848,7 @@ function getMenuPropsForClosestItem(editor, closestItem) {
|
|
|
24673
24848
|
case 'atoms':
|
|
24674
24849
|
{
|
|
24675
24850
|
var _functionalGroup = ketcherCore.FunctionalGroup.findFunctionalGroupByAtom(struct.functionalGroups, closestItem.id, true);
|
|
24676
|
-
return _functionalGroup === null ? {
|
|
24851
|
+
return _functionalGroup === null || _functionalGroup !== null && _functionalGroup !== void 0 && _functionalGroup.relatedSGroup.isSuperatomWithoutLabel ? {
|
|
24677
24852
|
id: CONTEXT_MENU_ID.FOR_ATOMS,
|
|
24678
24853
|
atomIds: [closestItem.id]
|
|
24679
24854
|
} : {
|
|
@@ -24762,9 +24937,9 @@ var ContextMenuTrigger = function ContextMenuTrigger(_ref) {
|
|
|
24762
24937
|
var selectedSGroupsIds = new Set();
|
|
24763
24938
|
selectedAtomIds === null || selectedAtomIds === void 0 || selectedAtomIds.forEach(function (atomId) {
|
|
24764
24939
|
var functionalGroup = ketcherCore.FunctionalGroup.findFunctionalGroupByAtom(struct.functionalGroups, atomId, true);
|
|
24765
|
-
functionalGroup !== null && selectedFunctionalGroups.set(functionalGroup.relatedSGroupId, functionalGroup);
|
|
24940
|
+
functionalGroup !== null && functionalGroup.relatedSGroup && !functionalGroup.relatedSGroup.isSuperatomWithoutLabel && selectedFunctionalGroups.set(functionalGroup.relatedSGroupId, functionalGroup);
|
|
24766
24941
|
var sGroupId = struct.sgroups.find(function (_, sGroup) {
|
|
24767
|
-
return sGroup.atoms.includes(atomId);
|
|
24942
|
+
return !sGroup.isSuperatomWithoutLabel && sGroup.atoms.includes(atomId);
|
|
24768
24943
|
});
|
|
24769
24944
|
sGroupId !== null && selectedSGroupsIds.add(sGroupId);
|
|
24770
24945
|
});
|
|
@@ -32827,8 +33002,8 @@ var KetcherBuilder = function () {
|
|
|
32827
33002
|
initApp(element, appRoot, staticResourcesUrl, {
|
|
32828
33003
|
buttons: buttons || {},
|
|
32829
33004
|
errorHandler: errorHandler || null,
|
|
32830
|
-
version: "2.22.0-rc.
|
|
32831
|
-
buildDate: "2024-
|
|
33005
|
+
version: "2.22.0-rc.3" ,
|
|
33006
|
+
buildDate: "2024-06-10T12:25:16" ,
|
|
32832
33007
|
buildNumber: ''
|
|
32833
33008
|
}, structService, resolve, togglerComponent);
|
|
32834
33009
|
});
|