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rdkit/Code/GraphMol/DistGeomHelpers/test_data/combi_coords.sdf
Greg Landrum 75a79b6327 initial import
2006-05-06 22:20:08 +00:00

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XXCombChem11190408423D 25.92140
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mol_749
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mol_922
XXCombChem11190408423D 174.81082
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XXCombChem11190408423D 5.29906
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mol_3283
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XXCombChem11190408423D 10.05178
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mol_3502
XXCombChem11190408423D 5.47742
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mol_4473
XXCombChem11190408423D 14.73330
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mol_4474
XXCombChem11190408423D 18.18502
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mol_4486
XXCombChem11190408423D 7.76000
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M END
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mol_4488
XXCombChem11190408423D 2.33067
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mol_4489
XXCombChem11190408423D 5.57790
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mol_4495
XXCombChem11190408423D 7.73317
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mol_4503
XXCombChem11190408423D 18.40131
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mol_4517
XXCombChem11190408423D 11.52835
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mol_8803
XXCombChem11190408423D 33.84419
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mol_8874
XXCombChem11190408423D 50.44142
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mol_9350
XXCombChem11190408423D 41.08713
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XXCombChem11190408423D 23.31779
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mol_10087
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mol_10094
XXCombChem11190408433D 1.22371
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mol_10107
XXCombChem11190408433D 31.24349
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mol_10151
XXCombChem11190408433D 22.77979
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mol_10247
XXCombChem11190408433D 11.95323
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mol_10248
XXCombChem11190408433D 12.77543
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mol_10666
XXCombChem11190408433D 3.94969
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mol_10968
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mol_11201
XXCombChem11190408433D 3.05374
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mol_11207
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mol_11219
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mol_11425
XXCombChem11190408433D 27.69226
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mol_11554
XXCombChem11190408433D 25.62041
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XXCombChem11190408433D 4.52904
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mol_12551
XXCombChem11190408433D 5.95491
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mol_12795
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mol_12915
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mol_13203
XXCombChem11190408433D 7.75623
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mol_13343
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mol_13639
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mol_14410
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mol_14416
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mol_14417
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mol_14455
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mol_14456
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mol_14582
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mol_16355
XXCombChem11190408433D 28.79713
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mol_16381
XXCombChem11190408433D 33.33917
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mol_16549
XXCombChem11190408433D 25.48710
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mol_17179
XXCombChem11190408433D 41.75294
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mol_17180
XXCombChem11190408433D 45.35333
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mol_17269
XXCombChem11190408433D 36.56377
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mol_17271
XXCombChem11190408433D 29.44973
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mol_17336
XXCombChem11190408433D 11.85702
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mol_17364
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21 22 1 0 0 0 0
M END
$$$$
mol_17369
XXCombChem11190408433D 6.54835
20 22 0 0 0 0 0 0 0 0999 V2000
-0.5200 -0.7600 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -0.8800 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 -0.1400 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 0.7200 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 0.8400 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 0.1000 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 0.2400 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 0.5200 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 0.5200 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2200 0.0800 1.7200 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 0.2600 1.7400 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 0.2000 2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -0.0600 3.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7000 0.4200 2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 0.7000 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 0.7400 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6000 0.9400 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9000 0.5400 -0.2600 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4800 0.2800 1.8400 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8800 2.2800 1.1400 F 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 2 1 0 0 0 0
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17 20 1 0 0 0 0
M END
$$$$
mol_17477
XXCombChem11190408433D 3.76390
17 19 0 0 0 0 0 0 0 0999 V2000
-5.0800 -0.1200 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9200 -0.8000 -3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3400 -2.1000 -2.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9400 -2.6800 -1.5600 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 -2.0600 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 -0.7400 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 -0.0600 0.0800 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.5200 -0.6800 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3400 1.2200 -0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 1.2800 -0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 0.1400 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 -0.1600 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 -1.4000 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -1.5800 0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 0.6400 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 0.8000 -0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
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9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 17 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
M END
$$$$
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