Mercurial > repos > chemteam > ambertools_acpype
annotate test-data/LigA_prmchk.mol2 @ 3:c6afbb28f547 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
author | chemteam |
---|---|
date | Fri, 28 Feb 2020 03:48:10 -0500 |
parents | 2e202f6c3034 |
children |
rev | line source |
---|---|
0
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
1 @<TRIPOS>MOLECULE |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
2 MOL |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
3 24 24 1 0 0 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
4 SMALL |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
5 bcc |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
6 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
7 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
8 @<TRIPOS>ATOM |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
9 1 C 49.2110 26.9920 85.5530 c2 1 MOL -0.412000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
10 2 H 49.1050 28.0330 85.7020 ha 1 MOL 0.190500 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
11 3 H1 48.8320 26.6060 84.6410 ha 1 MOL 0.190500 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
12 4 C1 49.8460 26.1960 86.4430 c2 1 MOL 0.290000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
13 5 C2 50.0590 24.7460 86.2630 c2 1 MOL 0.448000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
14 6 O 50.4810 24.0440 87.2160 o 1 MOL -0.224000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
15 7 O1 49.8330 24.2110 85.1490 o 1 MOL -0.224000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
16 8 O2 50.3730 26.8140 87.5890 os 1 MOL -0.260000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
17 9 C3 51.7280 27.3660 87.5930 c3 1 MOL -0.040000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
18 10 H2 51.8840 27.9250 88.5040 h1 1 MOL 0.169000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
19 11 C4 51.8170 28.2920 86.3980 c2 1 MOL -0.190000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
20 12 H3 51.3990 29.2560 86.5300 ha 1 MOL 0.188000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
21 13 C5 52.1840 27.8630 85.1670 c2 1 MOL 0.171000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
22 14 C6 52.8190 26.5610 85.0450 c2 1 MOL -0.190000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
23 15 H4 53.0370 26.2220 84.0630 ha 1 MOL 0.188000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
24 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.040000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
25 17 H5 53.5700 24.8590 86.0130 ha 1 MOL 0.169000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
26 18 C8 52.7610 26.1980 87.5410 c3 1 MOL -0.003000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
27 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.221000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
28 20 O3 54.0020 26.6280 88.1730 oh 1 MOL -0.280000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
29 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.215000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
30 22 C9 51.9410 28.6780 83.9640 c2 1 MOL 0.366000 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
31 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.472500 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
32 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.472500 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
33 @<TRIPOS>BOND |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
34 1 1 2 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
35 2 1 3 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
36 3 1 4 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
37 4 4 5 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
38 5 4 8 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
39 6 5 6 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
40 7 5 7 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
41 8 8 9 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
42 9 9 10 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
43 10 9 11 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
44 11 9 18 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
45 12 11 12 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
46 13 11 13 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
47 14 13 14 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
48 15 13 22 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
49 16 14 15 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
50 17 14 16 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
51 18 16 17 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
52 19 16 18 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
53 20 18 19 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
54 21 18 20 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
55 22 20 21 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
56 23 22 23 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
57 24 22 24 1 |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
58 @<TRIPOS>SUBSTRUCTURE |
2e202f6c3034
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
changeset
|
59 1 MOL 1 TEMP 0 **** **** 0 ROOT |