diff test-data/NuBBE_1_obabel_3D.mol2 @ 1:d9ee79230d31 draft

planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
author bgruening
date Fri, 03 Jun 2016 16:49:02 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NuBBE_1_obabel_3D.mol2	Fri Jun 03 16:49:02 2016 -0400
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+NuBBE_1
+ 21 21 0 0 0
+SMALL
+GASTEIGER
+
+@<TRIPOS>ATOM
+      1 O          -0.9469   -0.4359   -3.2099 O.2     1  LIG1       -0.2449
+      2 C          -1.2069    0.2449   -2.2351 C.2     1  LIG1        0.3396
+      3 O          -1.9353   -0.1138   -1.1515 O.3     1  LIG1       -0.4570
+      4 C          -2.3385   -1.4828   -1.0650 C.3     1  LIG1        0.1113
+      5 C          -1.7447   -2.0319    0.2001 C.2     1  LIG1       -0.0480
+      6 C          -0.5501   -2.6439    0.3381 C.2     1  LIG1       -0.0731
+      7 C           0.4046   -2.8855   -0.8015 C.3     1  LIG1       -0.0437
+      8 C          -0.0862   -3.1529    1.6937 C.3     1  LIG1       -0.0285
+      9 C           0.7304   -2.1137    2.4728 C.3     1  LIG1       -0.0308
+     10 C           1.1870   -2.6184    3.8183 C.2     1  LIG1       -0.0850
+     11 C           2.3521   -3.2333    4.1099 C.2     1  LIG1       -0.0796
+     12 C           3.4007   -3.6048    3.0986 C.3     1  LIG1       -0.0440
+     13 C           2.6989   -3.6136    5.5272 C.3     1  LIG1       -0.0440
+     14 C          -0.7776    1.6572   -2.0661 C.ar    1  LIG1        0.0627
+     15 C          -0.6402    2.2240   -0.7903 C.ar    1  LIG1       -0.0026
+     16 C          -0.2486    3.5509   -0.6768 C.ar    1  LIG1        0.1590
+     17 O          -0.1045    4.1587    0.5397 O.3     1  LIG1       -0.5033
+     18 C           0.0124    4.3080   -1.8161 C.ar    1  LIG1        0.1583
+     19 O           0.3891    5.6141   -1.6913 O.3     1  LIG1       -0.5033
+     20 C          -0.1020    3.7535   -3.0825 C.ar    1  LIG1       -0.0158
+     21 C          -0.4936    2.4191   -3.2122 C.ar    1  LIG1       -0.0441
+@<TRIPOS>BOND
+     1     1     2    2
+     2     2     3    1
+     3     3     4    1
+     4     4     5    1
+     5     5     6    2
+     6     6     7    1
+     7     6     8    1
+     8     8     9    1
+     9     9    10    1
+    10    10    11    2
+    11    11    12    1
+    12    11    13    1
+    13     2    14    1
+    14    14    15   ar
+    15    15    16   ar
+    16    16    17    1
+    17    16    18   ar
+    18    18    19    1
+    19    18    20   ar
+    20    20    21   ar
+    21    14    21   ar