mirror of
https://github.com/rdkit/rdkit.git
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158 lines
5.7 KiB
Plaintext
158 lines
5.7 KiB
Plaintext
1-1
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Cerius2 12120216093D 1 1.00000
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Structure written by MMmdl.
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39 41 0 0 0 0 0 0 0 0999 V2000
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27.7051 22.0403 17.0243 C 0 0 0 0 0 0
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26.4399 22.0976 16.4318 N 0 0 0 0 0 0
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25.5381 21.4424 17.2831 C 0 0 0 0 0 0
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26.2525 20.9753 18.3748 C 0 0 0 0 0 0
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27.5943 21.3608 18.2218 C 0 0 0 0 0 0
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24.0821 21.3670 17.1082 C 0 0 0 0 0 0
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26.1324 22.6824 15.1634 C 0 0 0 0 0 0
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23.4105 22.2668 16.2675 C 0 0 0 0 0 0
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22.0220 22.2007 16.1197 C 0 0 0 0 0 0
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21.2976 21.2409 16.8307 C 0 0 0 0 0 0
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21.9509 20.3402 17.6750 C 0 0 0 0 0 0
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23.3399 20.4115 17.8175 C 0 0 0 0 0 0
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26.3695 24.0457 14.9358 C 0 0 0 0 0 0
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26.0627 24.6119 13.6959 C 0 0 0 0 0 0
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25.5236 23.8179 12.6910 C 0 0 0 0 0 0
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25.2821 22.4660 12.9010 C 0 0 0 0 0 0
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25.5848 21.8942 14.1391 C 0 0 0 0 0 0
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25.2311 24.3643 11.5034 F 0 0 0 0 0 0
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28.9655 22.5443 16.4025 C 0 0 0 0 0 0
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19.5328 21.1457 16.6315 S 0 0 0 0 0 0
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19.0413 22.4851 16.3229 O 0 0 0 0 0 0
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18.9873 20.4577 17.7975 O 0 0 0 0 0 0
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19.3258 20.1152 15.2035 C 0 0 0 0 0 0
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25.8309 20.4354 19.2156 H 0 0 0 0 0 0
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28.4100 21.1477 18.9041 H 0 0 0 0 0 0
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23.9630 23.0298 15.7210 H 0 0 0 0 0 0
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21.5209 22.9035 15.4575 H 0 0 0 0 0 0
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21.3956 19.5863 18.2287 H 0 0 0 0 0 0
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23.8404 19.7079 18.4815 H 0 0 0 0 0 0
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26.7480 24.6961 15.7203 H 0 0 0 0 0 0
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26.2341 25.6696 13.5167 H 0 0 0 0 0 0
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24.8658 21.8592 12.1019 H 0 0 0 0 0 0
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25.4187 20.8273 14.2701 H 0 0 0 0 0 0
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29.8338 22.0387 16.8401 H 0 0 0 0 0 0
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29.0870 23.6157 16.5858 H 0 0 0 0 0 0
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28.9947 22.3510 15.3261 H 0 0 0 0 0 0
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18.2555 20.0118 15.0126 H 0 0 0 0 0 0
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19.7633 19.1356 15.4046 H 0 0 0 0 0 0
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19.8115 20.5898 14.3489 H 0 0 0 0 0 0
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1 2 1 0 0 0
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1 5 2 0 0 0
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1 19 1 0 0 0
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2 3 1 0 0 0
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2 7 1 0 0 0
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3 4 2 0 0 0
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3 6 1 0 0 0
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4 5 1 0 0 0
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4 24 1 0 0 0
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5 25 1 0 0 0
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6 8 2 0 0 0
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6 12 1 0 0 0
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7 13 2 0 0 0
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7 17 1 0 0 0
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8 9 1 0 0 0
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8 26 1 0 0 0
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9 10 2 0 0 0
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9 27 1 0 0 0
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10 11 1 0 0 0
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10 20 1 0 0 0
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11 12 2 0 0 0
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11 28 1 0 0 0
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12 29 1 0 0 0
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13 14 1 0 0 0
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13 30 1 0 0 0
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14 15 2 0 0 0
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14 31 1 0 0 0
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15 16 1 0 0 0
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15 18 1 0 0 0
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16 17 2 0 0 0
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16 32 1 0 0 0
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17 33 1 0 0 0
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19 34 1 0 0 0
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19 35 1 0 0 0
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19 36 1 0 0 0
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20 21 2 0 0 0
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20 22 2 0 0 0
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20 23 1 0 0 0
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23 37 1 0 0 0
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23 38 1 0 0 0
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23 39 1 0 0 0
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M END
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$$$$
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-ISIS- 03290413112D
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30 33 0 0 0 0 0 0 0 0999 V2000
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0.9875 -0.7333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3458 -2.0958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3292 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0125 -1.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.5500 -1.6208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2167 -2.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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1.8375 -0.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.5500 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2167 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2417 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5625 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8583 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1125 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3792 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1000 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0542 0.4833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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0.9875 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9000 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9000 -2.9833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3458 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6667 -3.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7250 1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4875 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8750 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6292 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9000 2.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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2.3167 3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7792 3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7417 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8458 -2.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 5 1 0 0 0 0
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3 2 1 0 0 0 0
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4 1 1 0 0 0 0
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5 11 1 0 0 0 0
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6 4 1 0 0 0 0
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7 1 1 0 0 0 0
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8 10 1 0 0 0 0
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9 1 1 0 0 0 0
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10 6 1 0 0 0 0
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11 9 1 0 0 0 0
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12 4 1 0 0 0 0
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13 2 1 0 0 0 0
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14 7 1 0 0 0 0
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15 3 1 0 0 0 0
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7 16 1 1 0 0 0
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1 17 1 1 0 0 0
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18 13 1 0 0 0 0
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19 18 1 0 0 0 0
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2 20 1 1 0 0 0
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19 21 1 1 0 0 0
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22 23 1 0 0 0 0
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23 16 1 0 0 0 0
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24 16 1 0 0 0 0
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25 22 1 0 0 0 0
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26 25 1 0 0 0 0
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27 26 1 0 0 0 0
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28 26 1 0 0 0 0
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4 29 1 6 0 0 0
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5 30 1 6 0 0 0
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14 12 1 0 0 0 0
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5 6 1 0 0 0 0
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3 8 2 0 0 0 0
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19 15 1 0 0 0 0
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M END
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$$$$
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