Mercurial > repos > chemteam > ambertools_parmchk2

annotate test-data/JZ4.mol2 @ 8:7afe7044a2aa draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit cc13bd32ef2d80b01dc197a3ca120a4ff9f0dacc"
author chemteam
date Fri, 12 Mar 2021 12:31:39 +0000
parents a0099ea2ef8b
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
1 @<TRIPOS>MOLECULE
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
2 /data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
3 22 22 0 0 0
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
4 SMALL
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
5 GASTEIGER
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
6
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
7 @<TRIPOS>ATOM
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
8 1 C4 0.7939 1.3702 2.1983 C.3 167 JZ4167 -0.0650
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
9 2 C7 6.5984 0.4172 2.4451 C.ar 167 JZ4167 -0.0613
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
10 3 C8 7.3182 0.9119 1.3612 C.ar 167 JZ4167 -0.0583
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
11 4 C9 6.6461 1.3322 0.2147 C.ar 167 JZ4167 -0.0199
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
12 5 C10 5.2522 1.2617 0.1608 C.ar 167 JZ4167 0.1200
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
13 6 C11 5.2053 0.3427 2.3837 C.ar 167 JZ4167 -0.0551
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
14 7 C12 4.5084 0.7745 1.2426 C.ar 167 JZ4167 -0.0060
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
15 8 C13 3.0004 0.6682 1.1973 C.3 167 JZ4167 -0.0245
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
16 9 C14 2.3079 1.4796 2.2975 C.3 167 JZ4167 -0.0518
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
17 10 OAB 4.5987 1.6713 -0.9677 O.3 167 JZ4167 -0.5065
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
18 11 H 0.3197 1.9287 3.0114 H 167 JZ4167 0.0230
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
19 12 H 0.4705 0.3267 2.2700 H 167 JZ4167 0.0230
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
20 13 H 0.4322 1.7786 1.2494 H 167 JZ4167 0.0230
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
21 14 H 7.1195 0.0849 3.3395 H 167 JZ4167 0.0618
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
22 15 H 8.4028 0.9664 1.4088 H 167 JZ4167 0.0619
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
23 16 H 7.2222 1.7087 -0.6246 H 167 JZ4167 0.0654
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
24 17 H 4.6638 -0.0590 3.2368 H 167 JZ4167 0.0621
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
25 18 H 2.7296 -0.3918 1.2845 H 167 JZ4167 0.0314
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
26 19 H 2.6172 0.9976 0.2247 H 167 JZ4167 0.0314
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
27 20 H 2.6004 2.5342 2.2276 H 167 JZ4167 0.0266
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
28 21 H 2.6177 1.1288 3.2886 H 167 JZ4167 0.0266
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
29 22 H 5.2561 1.9626 -1.6199 H 167 JZ4167 0.2921
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
30 @<TRIPOS>BOND
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
31 1 4 3 ar
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
32 2 4 5 ar
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
33 3 3 2 ar
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
34 4 10 5 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
35 5 5 7 ar
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
36 6 2 6 ar
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
37 7 7 6 ar
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
38 8 7 8 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
39 9 8 9 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
40 10 9 1 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
41 11 1 11 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
42 12 1 12 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
43 13 1 13 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
44 14 2 14 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
45 15 3 15 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
46 16 4 16 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
47 17 6 17 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
48 18 8 18 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
49 19 8 19 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
50 20 9 20 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
51 21 9 21 1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff changeset
52 22 10 22 1