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a |
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b/tests/data/pdb/4bfq_ligand.sdf |
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1 |
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2 |
RDKit 3D |
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3 |
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4 |
27 30 0 0 0 0 0 0 0 0999 V2000 |
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5 |
24.7300 10.6150 48.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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6 |
25.5160 10.9130 47.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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7 |
24.9270 11.0400 46.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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8 |
23.5950 10.8600 46.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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9 |
23.0950 10.9800 44.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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10 |
21.6230 10.7780 44.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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11 |
23.9630 11.2880 43.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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12 |
25.7790 11.3450 45.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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13 |
25.3210 11.4760 43.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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14 |
26.2860 11.7990 42.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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15 |
26.7590 11.1040 47.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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16 |
27.4610 11.0260 48.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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17 |
28.8300 11.2520 48.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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18 |
29.5020 11.5520 47.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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19 |
30.8750 11.7780 47.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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20 |
31.5750 11.7000 48.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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21 |
30.9010 11.4000 50.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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22 |
29.5270 11.1780 50.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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23 |
28.8360 10.8770 51.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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24 |
27.4550 10.6500 51.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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25 |
26.8120 10.7330 50.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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26 |
26.7240 10.3450 52.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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27 |
27.3500 10.2590 53.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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28 |
26.6730 9.9630 54.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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29 |
25.2960 9.7460 54.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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30 |
24.6280 9.8360 53.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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31 |
25.3380 10.1370 52.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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32 |
1 2 1 0 |
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33 |
2 3 1 0 |
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34 |
2 11 2 3 |
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35 |
3 4 2 0 |
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36 |
3 8 1 0 |
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37 |
4 5 1 0 |
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38 |
5 6 1 0 |
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39 |
5 7 2 0 |
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40 |
7 9 1 0 |
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41 |
8 9 2 0 |
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42 |
9 10 1 0 |
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43 |
11 12 1 0 |
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44 |
12 13 1 0 |
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45 |
12 21 2 0 |
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46 |
13 14 2 0 |
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47 |
13 18 1 0 |
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48 |
14 15 1 0 |
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49 |
15 16 2 0 |
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50 |
16 17 1 0 |
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51 |
17 18 2 0 |
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52 |
18 19 1 0 |
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53 |
19 20 2 0 |
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54 |
20 21 1 0 |
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55 |
20 22 1 0 |
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56 |
22 23 2 0 |
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57 |
22 27 1 0 |
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58 |
23 24 1 0 |
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59 |
24 25 2 0 |
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60 |
25 26 1 0 |
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61 |
26 27 2 0 |
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62 |
M END |