60185971
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32
2
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9
5
13
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33
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10
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14
34
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1
11
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10
16
35
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1
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10
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-3.8883
-3.1319
2.3109
7.8316
-2.4911
0.4825
-5.2929
-1.798
-1.5192
-2.6108
-3.4455
-0.4347
-0.0981
-3.4543
-3.1442
-3.9149
0.5842
1.7848
-2.1314
2.5534
1.9432
-5.9994
3.9356
-6.3817
4.9646
4.2159
-7.2701
6.2737
5.5251
6.5539
8.0473
-2.3964
-1.59
-1.9415
-4.2723
-0.3784
-0.119
-2.8595
-4.3282
-3.7157
-3.8544
0.1873
-2.6645
-1.4031
-1.6213
2.4462
-5.8518
-4.4264
-6.8946
-5.3702
-5.4772
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4.7679
3.4251
-8.1812
-6.7521
-7.5648
7.0714
5.6721
9.1182
7.7976
7.5224
-2.2369
-1.0404
-0.4502
-1.1726
1.4664
0.696
-0.3673
0.8681
1.8198
-0.2623
0.5051
0.4546
1.4797
-1.0258
2.6405
-0.3798
1.815
0.2219
3.5811
0.599
1.355
-1.1553
0.1348
-2.5336
1.0614
-1.2313
-2.4667
0.622
-1.6709
-0.7441
-2.583
1.3624
2.8508
-0.9728
1.0244
-0.5887
1.0968
-1.2827
-0.4515
3.1832
2.3357
2.4134
4.4438
3.9882
3.1036
1.6429
0.2118
-2.704
-0.592
-1.2612
-3.1024
-3.0849
2.1306
-1.9674
-1.895
-2.0017
-3.4758
1.3485
-2.7454
-2.7441
-3.0405
-3.0599
-1.6705
1.5572
-2.1486
0.7747
0.341
-1.3143
1.0125
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-1.2513
-0.2294
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0.9089
0.8795
0.7607
-1.2634
1.5394
-0.0182
0.9146
1.9966
0.1909
1.4707
0.3593
0.2193
0.2365
0.5557
0.4156
0.5839
0.7925
-2.6605
-1.0734
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-0.7315
-2.7475
-3.2519
-3.1462
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0.1452
1.6866
1.5634
1.9568
0.8341
2.3808
1.8336
0.3932
-2.332
2.2805
2.887
1.2245
2.2603
0.3345
0.0952
0.4401
-0.6078
-0.0689
0.6848
0.4276
0.9547
-0.1708
1.6272
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03965D7300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
86.4516
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.366
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 17489310818826129768
10076449 9 11819576817834132545
10674148 151 16009020710256183941
12633257 1 17489593402305277217
12760667 363 18187931711776352107
12895836 83 9511465494519583697
13103583 49 17775002435530006887
13540713 4 17200815310243928413
13782708 43 17459462253284117514
14856354 85 18060416937044507684
14931854 50 13479124696620586409
15183329 4 8142085373498969326
15188451 53 18186803594911854483
15238133 3 14548746143740076321
15510800 12 18040156218915785978
17492 54 12396290487353949745
17780758 139 18411979122362610392
18335252 98 18187085083902361520
18643901 69 17167582678937287747
19438510 23 12535363289498778903
19784866 240 17458351866155374469
20105231 36 17988651766662588574
20775438 99 15435405699713219627
21033650 10 14707197795611914405
21307412 95 16805888511170749747
21637258 2 17968380143098841373
21756936 100 13254790231162077869
22393880 68 15140950777440378572
23522609 53 17845104041802013784
2838139 119 10952043442355042498
392239 28 18131347527242591798
4339292 15 17530955879139712530
437815 12 17531246210248848679
474113 269 18340761629235941711
5104073 3 17773609208363542200
5385378 56 15195298494993188452
563151 74 14692586411397048199
5718773 13 18261677081737885411
6009941 240 18264487286949622616
9896288 288 18128543665333735873
999808 66 18334295365985573563
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
599.55
19.01
2.92
2.01
19.05
0.38
-0.96
-19.08
9.51
-2.59
1.36
-2.49
-0.16
-0.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1284.461
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
335.3
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
6
10
3
11
12
13
2
5
9
4
8
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
34
1 -0.68
11 0.33
12 0.3
13 -0.03
14 0.28
15 0.27
16 0.57
17 -0.15
18 0.62
2 -0.57
20 -0.01
21 -0.15
22 0.3
23 0.03
25 -0.15
26 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 0.28
4 -0.36
42 0.15
46 0.15
47 0.37
48 0.4
5 -0.81
53 0.15
54 0.15
58 0.15
59 0.15
6 -0.47
7 -0.73
9 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 23 25 26 28 29 30 rings
6 6 13 17 18 20 21 rings
31
4
4
0
0
0
0
0
1
2