mirror of
https://github.com/rdkit/rdkit.git
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154 lines
5.1 KiB
Plaintext
154 lines
5.1 KiB
Plaintext
mol_102
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32 36 0 0 0 0 0 0 0 0999 V2000
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-2.3122 0.0491 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5224 -0.5535 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6132 1.8273 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6765 0.9426 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8612 1.0929 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7167 1.8137 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1355 1.5590 1.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.8925 0.6712 0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.3342 0.8470 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1287 -0.3767 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6717 -1.5475 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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3 4 1 0
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4 5 1 0
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5 6 1 0
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5 7 1 0
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7 8 1 0
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8 9 2 0
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9 10 1 0
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10 11 2 0
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11 12 1 0
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12 13 2 0
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2 3 1 0
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2 14 1 0
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14 15 2 0
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16 17 1 0
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17 18 1 0
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17 19 2 0
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20 21 2 0
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22 23 2 0
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25 26 1 0
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26 27 1 0
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26 28 2 0
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28 29 1 0
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29 30 1 0
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29 31 1 0
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31 32 1 0
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1 6 1 0
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1 18 1 0
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8 13 1 0
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16 21 1 0
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25 31 2 0
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M END
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> <E1>
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578.462856
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> <E2>
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106.858503
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$$$$
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mol_107
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26 29 0 0 0 0 0 0 0 0999 V2000
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-0.9460 1.7752 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0538 1.5818 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1599 0.8129 0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.3658 0.1544 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3459 -0.6292 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5146 -1.0400 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3997 -1.8274 -1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6637 -0.5747 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8564 -1.0451 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8601 -0.4912 2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0665 -1.0496 -2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7929 -0.4006 -3.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.4246 0.3087 -1.9524 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7220 1.1589 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5686 1.3149 -2.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3494 2.1378 1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6591 -2.5812 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2563 -0.2947 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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3 4 1 0
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4 5 2 0
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6 7 2 0
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6 8 1 0
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8 9 1 0
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9 10 1 0
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5 6 1 0
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5 11 1 0
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11 12 1 0
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12 13 1 0
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13 14 1 0
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14 15 2 0
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2 3 1 0
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2 16 1 0
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16 17 1 0
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18 19 1 0
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17 18 1 0
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17 20 1 0
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20 21 1 0
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21 22 2 0
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22 23 1 0
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23 24 2 0
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24 25 1 0
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25 26 2 0
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1 14 1 0
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1 19 1 0
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4 13 1 0
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21 26 1 0
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M END
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> <E1>
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212.730002
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> <E2>
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56.891118
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$$$$
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