Mercurial > repos > bgruening > openbabel_remduplicates

comparison test-data/ob_prepare_ligands2.pdbqt @ 12:50ca8845e7f5 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:38:56 -0400
parents e289f65f6b91
children
comparison
equal deleted inserted replaced
11:854a7a169623 12:50ca8845e7f5
8 REMARK 5 A between atoms: N_34 and C_35 8 REMARK 5 A between atoms: N_34 and C_35
9 REMARK 6 A between atoms: C_36 and C_38 9 REMARK 6 A between atoms: C_36 and C_38
10 REMARK x y z vdW Elec q Type 10 REMARK x y z vdW Elec q Type
11 REMARK _______ _______ _______ _____ _____ ______ ____ 11 REMARK _______ _______ _______ _____ _____ ______ ____
12 ROOT 12 ROOT
13 ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.191 C 13 ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.000 C
14 ATOM 2 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.174 C 14 ATOM 2 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.000 C
15 ATOM 3 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 -0.307 N 15 ATOM 3 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.000 C
16 ATOM 4 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.077 A 16 ATOM 4 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.000 C
17 ATOM 5 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.015 A 17 ATOM 5 O UNL 1 -1.060 2.180 0.000 0.00 0.00 +0.000 OA
18 ATOM 6 C UNL 1 1.430 -3.470 0.000 0.00 0.00 -0.008 A 18 ATOM 6 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.000 C
19 ATOM 7 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.052 A 19 ATOM 7 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.000 C
20 ATOM 8 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.022 A 20 ATOM 8 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 +0.000 N
21 ATOM 9 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.008 A 21 ATOM 9 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.000 A
22 ATOM 10 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.052 A 22 ATOM 10 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.000 A
23 ATOM 11 N UNL 1 1.490 0.540 0.000 0.00 0.00 -0.311 N 23 ATOM 11 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.000 A
24 ATOM 12 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.224 C 24 ATOM 12 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.000 A
25 ATOM 13 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.080 C 25 ATOM 13 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.000 A
26 ATOM 14 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.026 A 26 ATOM 14 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.000 A
27 ATOM 15 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.002 A 27 ATOM 15 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.000 A
28 ATOM 16 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.001 A 28 ATOM 16 C UNL 1 1.430 -3.470 0.000 0.00 0.00 +0.000 A
29 ATOM 17 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.010 A 29 ATOM 17 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.000 C
30 ATOM 18 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.245 C 30 ATOM 18 N UNL 1 3.260 -5.080 0.000 0.00 0.00 +0.000 N
31 ATOM 19 O UNL 1 4.997 -3.278 0.000 0.00 0.00 -0.270 OA 31 ATOM 19 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.000 C
32 ATOM 20 N UNL 1 3.260 -5.080 0.000 0.00 0.00 -0.307 N 32 ATOM 20 O UNL 1 4.997 -3.278 0.000 0.00 0.00 +0.000 OA
33 ATOM 21 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.149 HD 33 ATOM 21 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.000 A
34 ATOM 22 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.141 C 34 ATOM 22 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.000 A
35 ATOM 23 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.008 A 35 ATOM 23 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.000 A
36 ATOM 24 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.010 A 36 ATOM 24 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.000 A
37 ATOM 25 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.001 A 37 ATOM 25 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.000 A
38 ATOM 26 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.002 A 38 ATOM 26 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.000 A
39 ATOM 27 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.026 A 39 ATOM 27 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.000 A
40 ATOM 28 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.077 A 40 ATOM 28 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.000 A
41 ATOM 29 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.053 A 41 ATOM 29 N UNL 1 1.490 0.540 0.000 0.00 0.00 +0.000 N
42 ATOM 30 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.069 C 42 ATOM 30 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.000 A
43 ATOM 31 O UNL 1 -1.060 2.180 0.000 0.00 0.00 -0.328 OA 43 ATOM 31 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.000 A
44 ATOM 32 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.114 C 44 ATOM 32 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.000 HD
45 ENDROOT 45 ENDROOT
46 BRANCH 32 33 46 BRANCH 2 33
47 ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 -0.295 N 47 ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 +0.000 N
48 ATOM 34 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.247 C 48 ATOM 34 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.000 C
49 ATOM 35 O UNL 1 -4.659 3.778 0.000 0.00 0.00 -0.270 OA 49 ATOM 35 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.000 C
50 ATOM 36 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.132 C 50 ATOM 36 O UNL 1 -4.659 3.778 0.000 0.00 0.00 +0.000 OA
51 BRANCH 34 37 51 BRANCH 35 37
52 ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.037 A 52 ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.000 A
53 ATOM 38 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.013 A 53 ATOM 38 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.000 A
54 ATOM 39 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.001 A 54 ATOM 39 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.000 A
55 ATOM 40 C UNL 1 -6.272 8.729 0.000 0.00 0.00 +0.000 A 55 ATOM 40 C UNL 1 -6.272 8.729 0.000 0.00 0.00 +0.000 A
56 ATOM 41 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.001 A 56 ATOM 41 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.000 A
57 ATOM 42 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.013 A 57 ATOM 42 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.000 A
58 ENDBRANCH 34 37 58 ENDBRANCH 35 37
59 ENDBRANCH 32 33 59 ENDBRANCH 2 33
60 BRANCH 1 44 60 BRANCH 1 44
61 ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.194 C 61 ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.000 C
62 ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 -0.373 OA 62 ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 +0.000 OA
63 ENDBRANCH 1 44 63 ENDBRANCH 1 44
64 TORSDOF 3 64 TORSDOF 3