/**************************************************************************** * Copyright 2017 EPAM Systems * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. * You may obtain a copy of the License at * * http://www.apache.org/licenses/LICENSE-2.0 * * Unless required by applicable law or agreed to in writing, software * distributed under the License is distributed on an "AS IS" BASIS, * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. * See the License for the specific language governing permissions and * limitations under the License. ***************************************************************************/ import molfile from '../../chem/molfile'; export default [ 'Benzene\n' + ' Ketcher 11161218352D 1 1.00000 0.00000 0\n' + '\n' + ' 6 6 0 0 0 999 V2000\n' + ' 0.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.0000 0.5000 0.0000 C 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\n' + ' 1 2 1 0 0 0\n' + ' 2 3 2 0 0 0\n' + ' 3 4 1 0 0 0\n' + ' 4 5 2 0 0 0\n' + ' 5 6 1 0 0 0\n' + ' 6 1 2 0 0 0\n' + 'M END\n', 'Cyclopentadiene\n' + ' Ketcher 11161218352D 1 1.00000 0.00000 0\n' + '\n' + ' 5 5 0 0 0 999 V2000\n' + ' 0.0000 1.4257 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.8090 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.5000 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' -0.5000 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' -0.8090 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1 2 1 0 0 0\n' + ' 2 3 2 0 0 0\n' + ' 3 4 1 0 0 0\n' + ' 4 5 2 0 0 0\n' + ' 5 1 1 0 0 0\n' + 'M END\n', 'Cyclohexane\n' + ' Ketcher 11161218352D 1 1.00000 0.00000 0\n' + '\n' + ' 6 6 0 0 0 999 V2000\n' + ' 0.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.0000 0.5000 0.0000 C 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\n' + ' 1 2 1 0 0 0\n' + ' 2 3 1 0 0 0\n' + ' 3 4 1 0 0 0\n' + ' 4 5 1 0 0 0\n' + ' 5 6 1 0 0 0\n' + ' 6 1 1 0 0 0\n' + 'M END\n', 'Cyclopentane\n' + ' Ketcher 11161218352D 1 1.00000 0.00000 0\n' + '\n' + ' 5 5 0 0 0 999 V2000\n' + ' 0.8090 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.6180 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.3090 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.3090 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.0000 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1 2 1 0 0 0\n' + ' 2 3 1 0 0 0\n' + ' 3 4 1 0 0 0\n' + ' 4 5 1 0 0 0\n' + ' 5 1 1 0 0 0\n' + 'M END\n', 'Cyclopropane\n' + ' Ketcher 11161218352D 1 1.00000 0.00000 0\n' + '\n' + ' 3 3 0 0 0 999 V2000\n' + ' -3.2250 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' -2.2250 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' -2.7250 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1 2 1 0 0 0\n' + ' 2 3 1 0 0 0\n' + ' 1 3 1 0 0 0\n' + 'M END\n', 'Cyclobutane\n' + ' Ketcher 11161218352D 1 1.00000 0.00000 0\n' + '\n' + ' 4 4 0 0 0 999 V2000\n' + ' -3.8250 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' -3.8250 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' -2.8250 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' -2.8250 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1 2 1 0 0 0\n' + ' 1 3 1 0 0 0\n' + ' 3 4 1 0 0 0\n' + ' 4 2 1 0 0 0\n' + 'M END\n', 'Cycloheptane\n' + ' Ketcher 11161218352D 1 1.00000 0.00000 0\n' + '\n' + ' 7 7 0 0 0 999 V2000\n' + ' 0.0000 1.6293 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.7835 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.7559 2.0242 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 2.1897 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.0000 0.6228 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.7566 0.2224 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.7835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 6 7 1 0 0 0\n' + ' 5 7 1 0 0 0\n' + ' 1 5 1 0 0 0\n' + ' 4 6 1 0 0 0\n' + ' 3 4 1 0 0 0\n' + ' 2 3 1 0 0 0\n' + ' 1 2 1 0 0 0\n' + 'M END\n', 'Cyclooctane\n' + ' Ketcher 11161218352D 1 1.00000 0.00000 0\n' + '\n' + ' 8 8 0 0 0 999 V2000\n' + ' 0.0000 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.0000 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.7053 2.4131 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 0.7056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.7079 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 2.4133 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 2.4133 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 1.7079 2.4131 0.0000 C 0 0 0 0 0 0 0 0 0\n' + ' 8 3 1 0 0 0\n' + ' 7 8 1 0 0 0\n' + ' 6 7 1 0 0 0\n' + ' 5 6 1 0 0 0\n' + ' 4 5 1 0 0 0\n' + ' 1 4 1 0 0 0\n' + ' 2 3 1 0 0 0\n' + ' 1 2 1 0 0 0\n' + 'M END\n' ].map(structStr => molfile.parse(structStr));