Mercurial > repos > bgruening > sucos_max_score

comparison test-data/cluster1.sdf @ 0:bb5365381c8f draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:57:54 -0400
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comparison
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-1:000000000000 0:bb5365381c8f
1
2 RDKit 3D
3
4 16 18 0 0 0 0 0 0 0 0999 V2000
5 19.9510 12.4320 19.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
6 20.0820 11.0800 19.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
7 20.2110 12.9210 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
8 20.4730 10.2080 20.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
9 20.6070 12.0470 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
10 20.7310 10.6920 21.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
11 20.8690 12.5020 23.5750 N 0 0 0 0 0 0 0 0 0 0 0 0
12 21.1210 9.8120 22.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
13 21.2630 11.6100 24.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
14 21.3860 10.2600 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
15 21.5170 12.0970 25.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
16 21.7700 9.2670 25.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
17 20.6720 13.9160 27.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
18 20.3000 12.6550 27.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
19 21.7880 13.5100 26.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
20 20.8880 11.5200 27.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
21 2 1 2 0
22 3 1 1 0
23 4 2 1 0
24 5 3 2 0
25 6 4 2 0
26 6 5 1 0
27 7 5 1 0
28 8 6 1 0
29 9 7 2 0
30 10 8 2 0
31 10 9 1 0
32 11 9 1 0
33 12 10 1 0
34 14 13 1 0
35 15 13 1 0
36 15 11 1 0
37 16 11 1 0
38 16 14 1 0
39 M END
40 $$$$
41
42 RDKit 3D
43
44 15 16 0 0 0 0 0 0 0 0999 V2000
45 18.6370 11.5460 19.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0
46 19.3410 11.4910 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
47 19.1300 12.5410 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
48 20.1120 10.3920 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
49 19.7080 12.5060 22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
50 20.6710 10.3800 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
51 20.4820 11.4070 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
52 21.4530 9.4460 22.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
53 21.7320 9.9040 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
54 21.1510 11.1000 24.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
55 22.5310 9.1910 24.8790 N 0 0 0 0 0 0 0 0 0 0 0 0
56 21.2170 11.9110 25.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
57 20.4620 11.2450 26.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
58 21.0350 11.5770 27.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
59 20.9480 12.9640 28.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
60 2 1 1 0
61 3 2 2 0
62 4 2 1 0
63 5 3 1 0
64 6 4 2 0
65 7 6 1 0
66 7 5 2 0
67 8 6 1 0
68 9 8 2 0
69 10 9 1 0
70 10 7 1 0
71 11 9 1 0
72 12 10 1 0
73 13 12 1 0
74 14 13 1 0
75 15 14 1 0
76 M END
77 $$$$