diff test-data/ob_prepare_ligands1.mol2 @ 8:e289f65f6b91 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:16:21 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ob_prepare_ligands1.mol2	Fri May 10 08:16:21 2019 -0400
@@ -0,0 +1,96 @@
+@<TRIPOS>MOLECULE
+*****
+ 42 46 0 0 0
+SMALL
+GASTEIGER
+
+@<TRIPOS>ATOM
+      1 O          -8.6396    0.9568    0.0000 O.3     1  UNL1       -0.5067
+      2 C          -7.6023    1.5602    0.0000 C.ar    1  UNL1        0.1175
+      3 C          -7.6071    3.0602    0.0000 C.ar    1  UNL1       -0.0201
+      4 C          -6.3104    3.8143    0.0000 C.ar    1  UNL1       -0.0576
+      5 C          -5.0090    3.0685    0.0000 C.ar    1  UNL1       -0.0508
+      6 C          -5.0040    1.5682    0.0000 C.ar    1  UNL1        0.0226
+      7 C          -6.3008    0.8143    0.0000 C.ar    1  UNL1       -0.0095
+      8 C          -3.7006    0.8244    0.0000 C.ar    1  UNL1        0.1627
+      9 N          -3.7006   -0.6045    0.0000 N.ar    1  UNL1       -0.2088
+     10 C          -2.4915   -1.3190    0.0000 C.ar    1  UNL1        0.1687
+     11 N          -2.5059   -2.8197    0.0000 N.pl3   1  UNL1       -0.3078
+     12 C          -1.2156   -3.5847    0.0000 C.3     1  UNL1        0.0371
+     13 C          -1.2329   -5.0846    0.0000 C.3     1  UNL1        0.0634
+     14 O          -2.5404   -5.8196    0.0000 O.3     1  UNL1       -0.3767
+     15 C          -3.8308   -5.0547    0.0000 C.3     1  UNL1        0.0634
+     16 C          -3.8135   -3.5548    0.0000 C.3     1  UNL1        0.0371
+     17 C          -1.2274   -0.6045    0.0000 C.ar    1  UNL1        0.1961
+     18 O           0.0000   -1.3190    0.0000 O.2     1  UNL1       -0.4317
+     19 C           1.2274   -0.6045    0.0000 C.ar    1  UNL1        0.2301
+     20 N           2.4732   -1.3190    0.0000 N.ar    1  UNL1       -0.2204
+     21 C           3.7372   -0.6045    0.0000 C.ar    1  UNL1        0.0314
+     22 C           3.7372    0.8244    0.0000 C.ar    1  UNL1       -0.0427
+     23 C           2.4732    1.5389    0.0000 C.ar    1  UNL1       -0.0459
+     24 C           1.2274    0.8244    0.0000 C.ar    1  UNL1        0.0660
+     25 C          -1.2274    0.8244    0.0000 C.ar    1  UNL1        0.1241
+     26 N          -2.4915    1.5389    0.0000 N.ar    1  UNL1       -0.2233
+     27 H          -9.4526    1.4227    0.0000 H       1  UNL1        0.2921
+     28 H          -8.5025    3.5734    0.0000 H       1  UNL1        0.0654
+     29 H          -6.3137    4.8463    0.0000 H       1  UNL1        0.0619
+     30 H          -4.1170    3.5874    0.0000 H       1  UNL1        0.0625
+     31 H          -6.2976   -0.2177    0.0000 H       1  UNL1        0.0661
+     32 H          -0.2828   -3.0604    0.0000 H       1  UNL1        0.0487
+     33 H          -0.2952   -4.1304    0.0000 H       1  UNL1        0.0487
+     34 H          -0.3125   -5.6302    0.0000 H       1  UNL1        0.0575
+     35 H          -1.2452   -6.1545    0.0000 H       1  UNL1        0.0575
+     36 H          -4.7635   -5.5790    0.0000 H       1  UNL1        0.0575
+     37 H          -4.7512   -4.5091    0.0000 H       1  UNL1        0.0575
+     38 H          -4.7339   -3.0092    0.0000 H       1  UNL1        0.0487
+     39 H          -3.8012   -2.4849    0.0000 H       1  UNL1        0.0487
+     40 H           4.6286   -1.1246    0.0000 H       1  UNL1        0.0831
+     41 H           4.6286    1.3445    0.0000 H       1  UNL1        0.0633
+     42 H           2.4700    2.5709    0.0000 H       1  UNL1        0.0626
+@<TRIPOS>BOND
+     1     1     2    1
+     2     2     3   ar
+     3     3     4   ar
+     4     4     5   ar
+     5     5     6   ar
+     6     6     7   ar
+     7     2     7   ar
+     8     6     8    1
+     9     8     9   ar
+    10     9    10   ar
+    11    10    11    1
+    12    11    12    1
+    13    12    13    1
+    14    13    14    1
+    15    14    15    1
+    16    15    16    1
+    17    11    16    1
+    18    10    17   ar
+    19    17    18   ar
+    20    18    19   ar
+    21    19    20   ar
+    22    20    21   ar
+    23    21    22   ar
+    24    22    23   ar
+    25    23    24   ar
+    26    19    24   ar
+    27    24    25   ar
+    28    17    25   ar
+    29    25    26   ar
+    30     8    26   ar
+    31     1    27    1
+    32     3    28    1
+    33     4    29    1
+    34     5    30    1
+    35     7    31    1
+    36    12    32    1
+    37    12    33    1
+    38    13    34    1
+    39    13    35    1
+    40    15    36    1
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+    44    21    40    1
+    45    22    41    1
+    46    23    42    1