Mercurial > repos > bgruening > rdock_rbdock
annotate test-data/ligands_nonames.sdf @ 5:e4b7d1507a75 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
author | bgruening |
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date | Tue, 14 Apr 2020 06:23:24 -0400 |
parents | 1a1600fde77a |
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rev | line source |
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0
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
1 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
2 Cerius2 12180216023D 1 1.00000 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
3 Structure written by MMmdl. |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
4 30 31 0 0 0 0 0 0 0 0999 V2000 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
5 -2.8357 0.2028 0.4209 N 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
6 -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
7 -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
8 -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
9 -0.4439 0.2086 0.1358 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
10 -1.6550 0.8467 0.4052 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
11 0.8362 0.9302 0.0951 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
12 1.6327 1.0444 1.2466 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
13 2.8536 1.7244 1.2069 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
14 3.2885 2.2979 0.0146 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
15 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
16 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
17 -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
18 -1.7348 2.2137 0.6034 N 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
19 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
20 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
21 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
22 1.3065 0.6014 2.1872 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
23 3.4548 1.8000 2.1100 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
24 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
25 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
26 -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
27 -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
28 -0.9674 2.6820 1.0738 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
29 -2.6605 2.5780 0.8038 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
30 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
31 -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
32 -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
33 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
34 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
35 1 2 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
36 1 6 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
37 2 3 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
38 2 13 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
39 3 4 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
40 4 5 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
41 4 17 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
42 5 6 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
43 5 7 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
44 6 14 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
45 7 8 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
46 7 12 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
47 8 9 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
48 8 18 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
49 9 10 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
50 9 19 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
51 10 11 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
52 10 15 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
53 11 12 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
54 11 20 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
55 12 21 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
56 13 22 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
57 13 23 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
58 14 24 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
59 14 25 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
60 16 17 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
61 16 26 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
62 16 27 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
63 16 28 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
64 17 29 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
65 17 30 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
66 M END |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
67 > <Name> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
68 1-pyrimethamine |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
69 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
70 > <Family> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
71 A |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
72 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
73 > <PC_uM> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
74 3.7 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
75 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
76 > <TG_uM> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
77 0.39 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
78 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
79 > <RL_uM> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
80 2.3 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
81 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
82 > <set> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
83 1 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
84 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
85 $$$$ |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
86 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
87 Cerius2 12180216023D 1 1.00000 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
88 Structure written by MMmdl. |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
89 30 31 0 0 0 0 0 0 0 0999 V2000 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
90 -2.8168 0.2065 0.4735 N 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
91 -2.8206 -1.1045 0.2371 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
92 -1.7327 -1.8208 -0.0438 N 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
93 -0.5439 -1.1720 -0.0988 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
94 -0.4317 0.1989 0.1374 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
95 -1.6324 0.8424 0.4390 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
96 0.8521 0.9130 0.0752 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
97 1.6858 0.9917 1.2029 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
98 2.9119 1.6650 1.1430 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
99 3.3184 2.2713 -0.0498 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
100 2.4965 2.2018 -1.1763 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
101 1.2730 1.5284 -1.1135 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
102 -4.0128 -1.7579 0.2830 N 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
103 -1.6980 2.2076 0.6534 N 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
104 4.8189 3.1175 -0.1945 Cl 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
105 0.3929 -3.4780 -0.7058 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
106 0.6782 -2.0057 -0.4320 C 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
107 3.8777 1.7088 2.5773 Cl 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
108 1.3763 0.5224 2.1357 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
109 2.7982 2.6697 -2.1110 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
110 0.6467 1.4886 -2.0046 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
111 -4.0437 -2.7510 0.1067 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
112 -4.8568 -1.2458 0.4914 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
113 -0.9218 2.6660 1.1184 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
114 -2.6181 2.5747 0.8742 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
115 1.3238 -4.0040 -0.9412 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
116 -0.2872 -3.5999 -1.5556 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
117 -0.0575 -3.9650 0.1657 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
118 1.3854 -1.9447 0.4035 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
119 1.1636 -1.5839 -1.3199 H 0 0 0 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
120 1 2 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
121 1 6 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
122 2 3 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
123 2 13 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
124 3 4 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
125 4 5 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
126 4 17 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
127 5 6 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
128 5 7 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
129 6 14 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
130 7 8 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
131 7 12 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
132 8 9 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
133 8 19 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
134 9 10 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
135 9 18 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
136 10 11 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
137 10 15 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
138 11 12 2 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
139 11 20 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
140 12 21 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
141 13 22 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
142 13 23 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
143 14 24 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
144 14 25 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
145 16 17 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
146 16 26 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
147 16 27 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
148 16 28 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
149 17 29 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
150 17 30 1 0 0 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
151 M END |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
152 > <Name> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
153 1-3062 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
154 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
155 > <Family> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
156 A |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
157 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
158 > <PC_uM> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
159 1.08 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
160 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
161 > <TG_uM> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
162 0.094 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
163 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
164 > <RL_uM> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
165 0.19 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
166 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
167 > <set> |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
168 0 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
169 |
1a1600fde77a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
170 $$$$ |