Mercurial > repos > marpiech > norwich_tools_docking2

comparison test-data/rdock/1nem_lig.sd @ 0:4cc079c67fab draft

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planemo upload
author marpiech
date Mon, 29 Aug 2016 08:34:42 -0400
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comparison
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-1:000000000000 0:4cc079c67fab
1 1NEM.B
2 MOE2001 3D
3 RIBONUCLEIC ACID
4 67 70 0 0 1 0 0 0 0 0 1 V2000
5 2.0910 -4.2300 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
6 2.0050 -4.8350 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
7 2.2770 -2.8980 2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
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9 1.2130 -1.7610 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
10 2.6680 -0.4460 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
11 4.0070 -0.3880 2.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
12 2.3970 0.2860 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
13 3.4170 0.0490 -0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
14 3.2060 0.5320 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
15 1.1010 -0.4250 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
16 4.2860 0.6400 2.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
17 5.7400 0.5150 3.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
18 5.9910 -0.8550 3.9150 N 0 3 0 0 0 0 0 0 0 0 0 0
19 6.9630 -0.9450 4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 6.3270 3.5360 4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
25 5.0180 1.6050 5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
26 5.1070 0.4200 6.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
27 4.4410 0.4450 7.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
28 3.6230 1.7250 4.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
29 3.3990 0.6390 4.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
30 2.5140 1.6970 5.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
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32 1.3250 3.1120 5.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
33 0.9550 1.5680 4.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
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35 -4.4520 -2.2830 4.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
36 -1.6050 -2.1450 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
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38 -0.4010 -3.8770 0.5270 N 0 3 0 0 0 0 0 0 0 0 0 0
39 -0.1260 -4.8480 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
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54 -2.7830 1.9810 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
55 -3.0090 3.4320 -1.5060 N 0 3 0 0 0 0 0 0 0 0 0 0
56 -3.8660 3.5740 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
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58 -2.2380 3.8270 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
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62 -4.9200 -0.1680 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
63 -5.7070 -0.4800 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
64 -4.7380 -1.6290 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
65 -2.4190 -0.3500 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
66 -2.2040 -1.7650 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
67 -1.2310 0.2610 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
68 -0.0370 0.1190 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
69 -1.4520 1.7450 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
70 -0.3900 2.2380 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
71 0.4530 2.0890 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
72 1 2 1 0 0 0 0
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142 M CHG 1 14 1
143 M CHG 1 27 1
144 M CHG 1 34 1
145 M CHG 1 44 1
146 M CHG 1 51 1
147 M CHG 1 57 1
148 M END