Mercurial > repos > earlhaminst > rdock
view test-data/1sj0_ligand.sd @ 0:63f3f7b17aa4 draft default tip
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 |
| parents | |
| children |
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LIGAND OpenBabel03061313403D 63 67 0 0 1 0 0 0 0 0999 V2000 31.1720 -0.2380 28.7070 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0931 -0.3224 29.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 31.2760 -1.6690 28.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0203 -2.2068 28.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0500 -2.3690 28.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8610 -1.9480 27.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9320 -2.9010 27.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1542 -3.9573 27.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7240 -2.5350 27.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0814 -3.2823 26.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 -1.1830 27.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1280 -0.8570 26.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0516 0.1675 26.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2840 -0.2150 27.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0045 0.8381 27.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5550 -0.5630 27.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6080 0.4570 28.1910 S 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 0.4800 28.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 1.3800 27.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8675 1.6111 26.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9320 1.9870 27.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0953 2.6824 26.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 34.9760 1.6980 28.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1910 2.2510 27.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9000 1.6860 28.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 34.7830 0.7840 29.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6032 0.5288 29.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5190 0.2030 29.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3474 -0.4750 30.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 31.6300 -1.8400 26.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 -2.7670 26.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1205 -3.2805 27.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 33.0730 -3.0500 25.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8424 -3.8019 24.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 -2.3520 24.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4550 -1.4710 24.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9433 -1.0029 23.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 -1.1710 25.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2786 -0.4184 25.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 32.9110 -2.5720 22.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0020 -3.4000 22.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3997 -4.0684 23.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8354 -2.7288 22.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 33.6550 -4.3840 21.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0771 -5.2015 21.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 34.5750 -4.8437 20.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 32.8000 -4.0120 20.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4248 -4.9327 19.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 31.5970 -3.2410 20.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 -2.1972 20.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1253 -3.6247 21.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 -3.2640 19.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7656 -2.5506 19.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0729 -4.2549 19.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1870 -2.9120 17.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5113 -1.8555 17.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4559 -3.0304 16.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 -3.8420 17.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9393 -3.6069 16.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 32.0839 -4.8933 17.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 33.4340 -3.6740 18.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2956 -4.3392 18.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8078 -2.6408 18.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 2 1 1 0 0 0 3 5 1 0 0 0 0 3 30 1 0 0 0 0 3 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 38 2 0 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 47 49 1 0 0 0 0 47 61 1 0 0 0 0 47 48 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 55 58 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 58 61 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 M END $$$$