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comparison test-data/LigA_prmchk.mol2 @ 0:3de1359b86cc draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:17:54 +0000
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comparison
equal deleted inserted replaced
-1:000000000000 0:3de1359b86cc
1 @<TRIPOS>MOLECULE
2 MOL
3 24 24 1 0 0
4 SMALL
5 bcc
6
7
8 @<TRIPOS>ATOM
9 1 C 49.2110 26.9920 85.5530 c2 1 MOL -0.412000
10 2 H 49.1050 28.0330 85.7020 ha 1 MOL 0.190500
11 3 H1 48.8320 26.6060 84.6410 ha 1 MOL 0.190500
12 4 C1 49.8460 26.1960 86.4430 c2 1 MOL 0.290000
13 5 C2 50.0590 24.7460 86.2630 c2 1 MOL 0.448000
14 6 O 50.4810 24.0440 87.2160 o 1 MOL -0.224000
15 7 O1 49.8330 24.2110 85.1490 o 1 MOL -0.224000
16 8 O2 50.3730 26.8140 87.5890 os 1 MOL -0.260000
17 9 C3 51.7280 27.3660 87.5930 c3 1 MOL -0.040000
18 10 H2 51.8840 27.9250 88.5040 h1 1 MOL 0.169000
19 11 C4 51.8170 28.2920 86.3980 c2 1 MOL -0.190000
20 12 H3 51.3990 29.2560 86.5300 ha 1 MOL 0.188000
21 13 C5 52.1840 27.8630 85.1670 c2 1 MOL 0.171000
22 14 C6 52.8190 26.5610 85.0450 c2 1 MOL -0.190000
23 15 H4 53.0370 26.2220 84.0630 ha 1 MOL 0.188000
24 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.040000
25 17 H5 53.5700 24.8590 86.0130 ha 1 MOL 0.169000
26 18 C8 52.7610 26.1980 87.5410 c3 1 MOL -0.003000
27 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.221000
28 20 O3 54.0020 26.6280 88.1730 oh 1 MOL -0.280000
29 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.215000
30 22 C9 51.9410 28.6780 83.9640 c2 1 MOL 0.366000
31 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.472500
32 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.472500
33 @<TRIPOS>BOND
34 1 1 2 1
35 2 1 3 1
36 3 1 4 1
37 4 4 5 1
38 5 4 8 1
39 6 5 6 1
40 7 5 7 1
41 8 8 9 1
42 9 9 10 1
43 10 9 11 1
44 11 9 18 1
45 12 11 12 1
46 13 11 13 1
47 14 13 14 1
48 15 13 22 1
49 16 14 15 1
50 17 14 16 1
51 18 16 17 1
52 19 16 18 1
53 20 18 19 1
54 21 18 20 1
55 22 20 21 1
56 23 22 23 1
57 24 22 24 1
58 @<TRIPOS>SUBSTRUCTURE
59 1 MOL 1 TEMP 0 **** **** 0 ROOT