Mercurial > repos > bgruening > openbabel_addh
annotate test-data/filterd_by_name.sdf @ 12:43167f164076 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
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date | Tue, 28 Jul 2020 08:37:32 -0400 |
parents | 976a5975b952 |
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rev | line source |
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10
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
1 abc_one |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
2 OpenBabel03212013422D |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
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3 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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4 26 30 0 0 0 0 0 0 0 0999 V2000 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
5 -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
6 -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
7 -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
8 -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
9 -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
10 -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
11 -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
12 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
13 -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
14 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
15 -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
16 -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
17 -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
18 -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
19 -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
20 -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
21 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
22 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
23 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
24 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
25 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
26 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
27 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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28 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
29 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
30 -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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31 1 2 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
32 2 3 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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33 2 7 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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34 3 4 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
35 4 5 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
36 5 6 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
37 6 7 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
38 6 8 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
39 8 9 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
40 8 26 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
41 9 10 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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42 10 11 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
43 10 17 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
44 11 12 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
45 11 16 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
46 12 13 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
47 13 14 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
48 14 15 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
49 15 16 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
50 17 18 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
51 17 25 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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52 18 19 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
53 19 20 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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54 19 24 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
55 20 21 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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56 21 22 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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57 22 23 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
58 23 24 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
59 24 25 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
60 25 26 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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61 M END |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
62 > <mr_id> |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
63 4358263 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
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64 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
65 > <SMI> |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
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66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
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67 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
68 $$$$ |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
69 abc_eleven |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
70 OpenBabel03212013422D |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
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|
71 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
72 32 35 0 0 1 0 0 0 0 0999 V2000 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
73 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
74 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
75 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
76 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
77 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
78 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
79 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
80 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
81 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
82 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
83 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
84 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
85 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
86 -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
87 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
88 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
89 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
90 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
91 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
92 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
93 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
94 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
95 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
96 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
97 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
98 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
99 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
100 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
101 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
102 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
103 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
104 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
105 1 2 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
106 2 3 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
107 2 19 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
108 3 4 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
109 4 5 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
110 4 17 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
111 5 6 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
112 6 7 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
113 6 16 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
114 7 8 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
115 7 9 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
116 9 10 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
117 10 11 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
118 10 16 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
119 11 12 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
120 12 13 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
121 13 14 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
122 13 15 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
123 15 16 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
124 17 18 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
125 17 19 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
126 19 20 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
127 20 21 2 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
128 20 22 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
129 22 23 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
130 23 24 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
131 24 25 1 6 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
132 24 26 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
133 26 27 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
134 27 28 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
135 27 32 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
136 28 29 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
137 29 30 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
138 30 31 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
139 31 32 1 0 0 0 0 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
140 M END |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
141 > <mr_id> |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
142 4362206 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
143 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
144 > <SMI> |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
145 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
146 |
976a5975b952
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff
changeset
|
147 $$$$ |