annotate test-data/acpc/output_mol2reader @ 5:a2f9c8a46a4b draft default tip

planemo upload commit b9501ecca66b6a66c8cb87b945ad5f95181d7790-dirty
author marpiech
date Thu, 06 Oct 2016 07:09:26 -0400
parents 8c2e85bb2ce9
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
3
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
1 ZINC01061693 0
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
2 -6.617400 -0.336600 -0.518500 -0.173400
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
3 -5.932700 -1.784100 1.290600 -0.249800
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
4 -5.293900 -0.250300 -0.950500 0.005600
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
5 -4.609200 -1.698000 0.858600 0.010800
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
6 -6.936700 -1.103400 0.602000 0.147300
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
7 -4.289800 -0.931000 -0.262000 -0.800000
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
8 -9.633300 0.373800 -0.136100 0.301300
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
9 -2.845300 1.806400 -0.174800 -0.034700
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
10 -1.919600 0.319900 1.552900 -0.034500
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
11 -2.111000 2.958400 0.496500 -0.030800
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
12 -1.224500 1.534600 2.151800 -0.030400
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
13 -9.244500 -1.076500 0.028100 -0.041200
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
14 -2.096500 0.542600 0.088000 -0.841400
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
15 -10.610700 0.550100 -1.090900 -0.430900
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
16 -9.131800 1.289500 0.509600 -0.328400
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
17 -1.915600 -1.994900 -0.329400 -0.915700
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
18 -2.626100 -0.482800 -2.215300 -0.913300
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
19 -1.986800 2.717100 1.899800 -0.270100
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
20 -8.228300 -1.188000 1.023400 -0.171500
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
21 -2.614500 -0.821300 -0.808100 2.766700
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
22 -7.395400 0.195400 -1.059400 0.156600
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
23 -6.175300 -2.383000 2.164100 0.135400
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
24 -5.056300 0.349900 -1.824500 0.154000
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
25 -3.834600 -2.231900 1.402400 0.148300
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
26 -3.858900 1.710300 0.231400 0.102700
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
27 -2.904900 1.985900 -1.252900 0.109700
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
28 -1.310500 -0.573600 1.722300 0.107700
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
29 -2.904500 0.177600 2.012500 0.102600
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
30 -1.114000 3.106800 0.064500 0.071100
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
31 -2.673700 3.888000 0.365500 0.115600
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
32 -1.136700 1.418400 3.236500 0.069200
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
33 -0.213900 1.661400 1.745600 0.114500
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
34 -8.862100 -1.462100 -0.921900 0.097600
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
35 -10.119100 -1.655700 0.339800 0.094900
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
36 -10.993600 -0.240800 -1.598300 0.214100
8c2e85bb2ce9 planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
marpiech
parents:
diff changeset
37 -10.984400 1.465100 -1.322600 0.240400