Mercurial > repos > bgruening > rdock_rbdock
comparison test-data/ligand.mol @ 0:1a1600fde77a draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
author | bgruening |
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date | Wed, 02 Oct 2019 12:33:51 -0400 |
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-1:000000000000 | 0:1a1600fde77a |
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1 1S3V | |
2 OpenBabel07031809403D | |
3 | |
4 54 56 0 0 1 0 0 0 0 0999 V2000 | |
5 -0.0237 32.0851 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6 -1.0257 32.5701 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7 -1.5816 31.2781 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8 -2.2645 30.7721 3.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9 -3.1514 29.5300 3.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10 -2.3824 28.4990 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11 -1.7845 29.0260 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12 -1.3126 30.4241 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13 -3.6244 28.9840 4.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14 -4.2442 26.5599 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15 -5.1391 25.6479 4.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
16 -4.8561 24.2849 4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
17 -7.0120 23.8848 3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
18 -3.6611 23.8468 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
19 -2.5581 22.0928 3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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21 -0.4583 25.1339 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
22 -3.0123 26.0899 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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24 0.8412 32.3751 -0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
25 -0.2388 32.9722 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
26 -1.2847 33.4632 3.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
27 -4.6273 27.9210 4.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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38 -0.9492 28.3958 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
39 -4.0540 29.8010 5.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
40 -2.7656 28.5900 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
41 -6.0962 26.0040 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
42 -6.7524 24.4932 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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49 0.4051 24.5711 6.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
50 -0.1871 25.7386 5.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
51 -2.2964 26.7805 5.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
52 1.2433 33.2980 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
53 1.0822 31.6679 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
54 -0.8759 34.3850 3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
55 -1.8862 33.2055 4.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
56 -6.2045 28.9156 3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
57 -6.6528 27.3942 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
58 -6.3454 28.8348 5.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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115 M END |