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a |
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b/tests/data/pdb/4ljh_ligand.sdf |
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1 |
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2 |
RDKit 3D |
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3 |
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4 |
11 12 0 0 0 0 0 0 0 0999 V2000 |
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5 |
17.1490 16.6180 35.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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6 |
16.4580 15.3420 35.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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7 |
16.9010 14.1450 35.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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8 |
15.2670 15.2030 36.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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9 |
14.3780 16.1850 36.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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10 |
13.1880 15.7440 37.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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11 |
12.8310 14.3650 37.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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12 |
13.7130 13.3920 36.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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13 |
14.9150 13.8400 36.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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14 |
15.9520 13.1770 35.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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15 |
15.9720 11.7520 35.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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16 |
1 2 1 0 |
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17 |
2 3 1 0 |
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18 |
2 4 1 0 |
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19 |
3 10 2 0 |
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20 |
4 5 2 0 |
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21 |
4 9 1 0 |
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22 |
5 6 1 0 |
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23 |
6 7 2 0 |
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24 |
7 8 1 0 |
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25 |
8 9 2 0 |
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26 |
9 10 1 0 |
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27 |
10 11 1 0 |
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28 |
M END |