22612662
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-6.625
-0.9048
-3.1661
1.7833
-5.4428
6.2833
8.8843
4.2901
4.5133
-0.8808
1.2542
4.5639
-5.5152
-6.0048
-6.6009
-7.318
-7.913
-8.3919
-4.2304
-3.6635
-2.3841
-2.1981
-0.1112
-3.2652
-3.7201
-3.8518
3.5628
2.1399
5.7622
5.4643
4.0469
-4.8897
-4.758
4.4259
6.5255
-5.3429
7.0736
7.8424
8.1099
4.4182
-2.0579
-6.5514
5.508
9.3356
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1.6429
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3.4748
-5.1064
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3.5135
7.2955
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-1.6444
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-2.3895
5.9122
5.5496
4.4721
-6.917
-7.3642
-6.2395
10.1592
8.5329
9.7022
4.2828
-4.2051
1.8181
-1.9357
-1.7502
-2.3882
3.0967
2.2101
-4.6832
-3.0489
-0.6749
0.4319
-1.0889
3.147
3.8969
2.2004
4.6304
2.9369
3.6881
2.3785
1.7309
0.9886
-0.3075
0.3658
-1.25
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1.7957
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1.3508
0.0313
-3.3915
-2.7858
-1.5383
3.8732
2.943
3.8932
3.191
4.6197
1.7375
1.388
5.4369
5.1012
2.2216
3.6453
2.9674
4.2579
3.0667
1.6176
2.4945
1.0161
1.3425
-0.7702
1.8687
-3.5549
-2.7516
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4.8899
3.4877
3.9245
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3.5898
3.5699
2.262
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1.119
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3.7501
2.0323
2.7316
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-1.0437
-1.4175
0.9637
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
01590AB600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
130.9444
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
76.284
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10050765 1 18410572851317573434
10580692 12 18410012148074912857
12539765 74 17487900000138909197
14118638 360 18410004459867422134
14394314 77 18334293154187965069
14856354 85 16558193846451586343
15064986 266 18413107260443169951
15347591 1 18412262813743379982
19315958 150 18336829680353162429
24771293 8 18113337540297837772
2747138 104 18189341349390531450
335507 130 18268148833238500276
4073 2 18335139786905204450
44802255 64 17775283881228008703
5104073 3 18260544489965748314
6086070 43 17131537406397214497
6698420 124 18196378009919918937
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
855.19
29.03
6.38
1.6
27.85
0.56
0
21.52
5.68
-9.12
0.83
-3.07
-1.37
0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1823.723
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
482.6
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
7
2
10
3
9
8
12
5
4
6
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
43
1 -0.18
10 -0.57
11 -0.49
12 0.05
2 -0.08
20 0.18
21 -0.14
22 0.17
23 0.44
24 0.05
25 0.08
26 -0.15
27 -0.24
28 0.71
29 -0.15
3 -0.36
31 -0.15
32 0.08
33 -0.15
34 0.32
35 0.08
36 0.18
37 -0.15
38 0.08
39 -0.15
4 -0.57
40 0.66
41 0.28
42 0.28
43 0.28
44 0.28
5 -0.36
6 -0.36
60 0.37
61 0.15
62 0.15
63 0.15
66 0.15
67 0.15
7 -0.36
8 -0.65
80 0.5
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
15
1 11 donor
1 12 cation
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 40 anion
5 12 27 29 30 31 rings
5 2 10 21 22 23 rings
6 13 14 15 16 17 18 rings
6 24 25 26 32 33 36 rings
6 29 30 35 37 38 39 rings
44
0
0
0
0
0
0
0
1
3