Mercurial > repos > earlhaminst > rdock

comparison test-data/1sj0_ligand.sd @ 0:63f3f7b17aa4 draft default tip

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planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/master/tools/rdock/ commit d3da4ff3bfb86ce0686a87c4987e94486854d839
author earlhaminst
date Fri, 12 May 2017 09:56:42 -0400
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-1:000000000000 0:63f3f7b17aa4
1 LIGAND
2 OpenBabel03061313403D
3
4 63 67 0 0 1 0 0 0 0 0999 V2000
5 31.1720 -0.2380 28.7070 C 0 0 2 0 0 0 0 0 0 0 0 0
6 31.0931 -0.3224 29.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
7 31.2760 -1.6690 28.1770 C 0 0 1 0 0 0 0 0 0 0 0 0
8 32.0203 -2.2068 28.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
9 30.0500 -2.3690 28.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
10 28.8610 -1.9480 27.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
11 27.9320 -2.9010 27.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
12 28.1542 -3.9573 27.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
13 26.7240 -2.5350 27.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
14 26.0814 -3.2823 26.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
15 26.3460 -1.1830 27.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
16 25.1280 -0.8570 26.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
17 25.0516 0.1675 26.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
18 27.2840 -0.2150 27.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
19 27.0045 0.8381 27.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
20 28.5550 -0.5630 27.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
21 29.6080 0.4570 28.1910 S 0 0 0 0 0 0 0 0 0 0 0 0
22 32.4700 0.4800 28.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
23 32.6800 1.3800 27.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
24 31.8675 1.6111 26.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
25 33.9320 1.9870 27.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
26 34.0953 2.6824 26.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
27 34.9760 1.6980 28.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
28 36.1910 2.2510 27.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
29 36.9000 1.6860 28.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
30 34.7830 0.7840 29.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
31 35.6032 0.5288 29.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
32 33.5190 0.2030 29.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
33 33.3474 -0.4750 30.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
34 31.6300 -1.8400 26.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
35 32.6480 -2.7670 26.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
36 33.1205 -3.2805 27.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
37 33.0730 -3.0500 25.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
38 33.8424 -3.8019 24.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
39 32.4960 -2.3520 24.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
40 31.4550 -1.4710 24.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
41 30.9433 -1.0029 23.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
42 31.0470 -1.1710 25.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
43 30.2786 -0.4184 25.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
44 32.9110 -2.5720 22.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
45 34.0020 -3.4000 22.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
46 34.3997 -4.0684 23.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
47 34.8354 -2.7288 22.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
48 33.6550 -4.3840 21.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
49 33.0771 -5.2015 21.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
50 34.5750 -4.8437 20.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
51 32.8000 -4.0120 20.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
52 32.4248 -4.9327 19.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
53 31.5970 -3.2410 20.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
54 31.8950 -2.1972 20.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
55 31.1253 -3.6247 21.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
56 30.5570 -3.2640 19.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
57 29.7656 -2.5506 19.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
58 30.0729 -4.2549 19.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
59 31.1870 -2.9120 17.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
60 31.5113 -1.8555 17.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
61 30.4559 -3.0304 16.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
62 32.4130 -3.8420 17.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
63 32.9393 -3.6069 16.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
64 32.0839 -4.8933 17.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
65 33.4340 -3.6740 18.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
66 34.2956 -4.3392 18.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
67 33.8078 -2.6408 18.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
68 1 3 1 0 0 0 0
69 1 17 1 0 0 0 0
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71 1 2 1 1 0 0 0
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134 61 63 1 0 0 0 0
135 M END
136 $$$$