53301266
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0.5309
2.7227
2.3003
-4.1165
-2.8552
-4.8161
1.6288
0.261
0.5275
-1.2202
2.4055
-0.8254
0.4815
-1.8204
2.2544
3.8745
1.9109
1.22
1.1682
4.7298
3.1111
4.5748
-1.1631
-3.1615
-0.0246
1.3899
-2.512
-3.5046
0.1481
0.8464
1.2839
-4.659
0.4442
-1.7912
-5.3444
0.7328
-1.3019
-1.7526
2.0314
2.5588
4.3022
3.9603
1.2432
5.7826
4.4403
2.7272
3.0334
4.9983
5.1467
-0.3943
-0.5632
1.9547
-0.2608
0.9839
2.1999
1.5464
-5.1458
-3.8757
-5.4068
0.9905
-0.4845
0.1583
-1.1115
-1.2669
-2.243
-5.2874
-4.8069
-6.3948
3.542
-0.9825
2.0598
0.9757
-3.6203
-1.6748
-0.6435
1.4619
-0.0239
1.684
-1.6326
-0.651
1.7067
0.3319
-3.009
-1.2091
-0.3597
0.8078
2.3636
-2.2633
-4.0605
-3.6352
-1.9816
0.0115
2.8657
1.0404
-2.3145
-1.3252
3.0942
2.1755
4.4981
1.27
5.7424
-4.568
-1.6765
-0.0819
1.9052
2.4571
-1.7148
-3.0032
-1.0309
-0.2594
-3.3904
-1.9601
-2.3259
-4.228
-5.0159
-3.6089
-4.3786
-2.7173
3.6149
0.3521
3.9907
2.35
4.7519
4.0706
0.3854
1.6268
2.059
6.4966
5.5007
6.1705
-4.3757
-4.634
-5.5492
-0.6754
-2.3931
-1.9758
1.4056
-1.9965
1.5023
0.4903
-0.0286
0.0799
0.0184
0.356
0.7429
0.7999
0.7259
0.5064
-1.1304
0.5585
0.0729
0.7993
-1.3142
-1.9159
1.1514
1.4973
0.7734
0.8473
0.3151
0.4255
-1.7494
-3.2909
0.1653
0.2214
-3.1151
-3.8879
2.1585
1.7781
2.3552
-0.0742
-1.2438
1.8213
1.8718
0.2406
1.7547
-0.9776
-0.193
1.3414
0.0728
1.4735
2.5536
1.7874
0.2418
-0.1644
1.4139
0.3497
-1.1749
-3.9146
-3.5715
-4.9508
1.6135
3.1326
2.2008
2.454
1.6615
2.9284
2.8827
1.3888
-0.9116
0.8853
-0.2543
-1.6828
-1.8729
-1.193
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
032D501200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
131.3177
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
51.063
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11387372 6 17187830456647571672
11578080 2 18188195516867833996
11582403 64 16551994958960845336
12156800 1 16302279066301544452
12160290 23 17686077001787940034
12422481 6 17251200318938485489
12788726 201 17981349810013073968
13004483 165 17822854156913594406
13009979 54 18192450592158850843
13140716 1 18268436728758899451
14955137 171 18267038158822235683
15484559 13 14745464528844695903
15775530 1 17829846033048762152
1813 80 17749675082326783866
19319366 153 17758441638847990787
20600515 1 18338239271445089174
20602899 9 16891710551440956324
22149856 69 17901958762400235611
23419403 2 18120621791234561220
23559900 14 18197484324095195675
24893989 43 15323918665153550991
25222932 49 17053008306294501751
376196 1 16695554885249053857
4409770 3 17682661940041285871
469060 322 16809848715260487344
6669772 16 16695002926270241756
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
680.09
7.44
6.65
2.85
0.44
3.13
-2.88
-9.87
2.97
-1.15
2.71
0.52
4.66
-1.52
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1485.757
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
368.4
Conformer
RMSD
7
2011.04.04
1
Diverse Conformer
ID List
6
2012.02.08
1
3
8
2
6
10
4
7
5
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
34
1 -0.43
10 0.14
11 0.3
12 -0.14
13 -0.14
14 -0.14
17 0.54
18 0.09
19 0.66
2 -0.57
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.08
28 0.08
29 -0.15
3 -0.57
30 -0.15
31 0.28
32 0.28
34 0.28
35 0.28
4 -0.36
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.36
7 -0.66
8 0.2
9 0.44
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 8 9 10 12 14 rings
6 11 15 16 20 21 22 rings
6 12 14 23 24 27 28 rings
6 13 18 25 26 29 30 rings
6 7 8 9 13 17 18 rings
35
2
2
0
0
0
0
0
1
1