diff test-data/acpc/query.mol2 @ 3:8c2e85bb2ce9 draft

planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
author marpiech
date Tue, 20 Sep 2016 09:57:24 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/acpc/query.mol2	Tue Sep 20 09:57:24 2016 -0400
@@ -0,0 +1,82 @@
+@<TRIPOS>MOLECULE
+ZINC01061693
+   36    37     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
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+      2 C1          -5.9327   -1.7841    1.2906 C.ar      1 <0>        -0.2498
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+     13 N12         -2.0965    0.5426    0.0880 N.pl3     1 <0>        -0.8414
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+     18 O17         -1.9868    2.7171    1.8998 O.3       1 <0>        -0.2701
+     19 O18         -8.2283   -1.1880    1.0234 O.3       1 <0>        -0.1715
+     20 S19         -2.6145   -0.8213   -0.8081 S.o2      1 <0>         2.7667
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+     25 H24         -3.8589    1.7103    0.2314 H         1 <0>         0.1027
+     26 H25         -2.9049    1.9859   -1.2529 H         1 <0>         0.1097
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+     28 H27         -2.9045    0.1776    2.0125 H         1 <0>         0.1026
+     29 H28         -1.1140    3.1068    0.0645 H         1 <0>         0.0711
+     30 H29         -2.6737    3.8880    0.3655 H         1 <0>         0.1156
+     31 H30         -1.1367    1.4184    3.2365 H         1 <0>         0.0692
+     32 H31         -0.2139    1.6614    1.7456 H         1 <0>         0.1145
+     33 H32         -8.8621   -1.4621   -0.9219 H         1 <0>         0.0976
+     34 H33        -10.1191   -1.6557    0.3398 H         1 <0>         0.0949
+     35 H34        -10.9936   -0.2408   -1.5983 H         1 <0>         0.2141
+     36 H35        -10.9844    1.4651   -1.3226 H         1 <0>         0.2404
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5   19 1
+     8    6   20 1
+     9    7   12 1
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+    34   12   33 1
+    35   12   34 1
+    36   14   35 1
+    37   14   36 1
+@<TRIPOS>SUBSTRUCTURE