22612551
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5
10
1
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-5.9118
9.8411
-0.3779
-1.8787
-5.4281
2.544
4.3808
4.1438
-0.2695
1.8335
5.2231
-5.15
-5.5743
-6.2338
-6.9315
-7.5901
-8.0042
-3.8165
-3.1654
-1.8585
-1.6024
0.4666
-2.6397
-2.7498
-3.5438
4.2163
2.7894
6.4236
6.1639
4.7672
-4.5581
-3.7641
5.0499
-4.6683
7.7064
7.2354
8.7536
8.5241
4.4904
-2.2299
-6.6064
-5.0283
-4.8247
-5.6237
-6.3252
-5.9692
-7.2301
-6.8471
-7.5441
-8.3498
-8.1902
-8.9461
-3.9634
-3.1322
-3.8288
-2.9973
2.1835
-3.4591
4.2356
-3.8425
6.026
4.426
7.9024
7.0551
9.7576
-3.2617
-2.0956
-1.5622
-7.2697
-7.1329
-6.3495
4.0023
-4.2912
2.634
2.0071
-1.9002
-2.3925
-1.6275
-2.7087
-0.4835
-0.5624
0.6081
-0.6807
2.7748
3.31
1.8617
4.0071
2.5611
3.0994
2.036
1.8914
1.1454
-0.2028
0.5215
-1.1909
-2.01
-1.3267
-0.0152
-0.432
-0.038
1.0743
1.0759
-2.2817
-2.9649
-1.8864
-3.1008
-0.3527
1.9148
0.4953
1.6123
-1.5963
-0.9938
-1.5914
3.6414
4.0166
2.4846
0.9493
1.5458
4.3203
4.9176
3.3876
1.8612
2.2602
3.6519
1.0569
2.5923
1.3838
2.8889
1.5593
-0.7135
1.8013
-3.6006
-2.3632
-2.5971
-1.2143
2.7858
0.2668
-1.1517
0.0394
-1.1737
-1.9047
-1.7174
-0.5378
-2.508
0.2353
1.2328
0.7968
-1.6791
2.515
0.406
-3.0357
-2.6422
0.5343
0.6385
-0.1157
-0.4722
-1.8465
0.1168
-1.7856
0.1743
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0.804
0.7187
0.5805
0.6393
0.4882
-0.6355
1.5415
0.5306
0.5259
0.0866
0.8902
1.1624
1.4713
-0.7058
-0.8996
0.3476
-0.3757
1.2514
-0.0043
0.7967
-2.2672
-2.7218
2.463
0.1925
-2.2225
-2.5685
-0.4866
1.1308
-2.7924
-1.1796
0.8942
0.54
-1.8733
-1.1006
-1.0402
-1.2235
1.5083
1.2311
0.7195
2.4363
1.7639
-1.5848
-1.0271
-0.3568
-1.0041
1.8761
-0.3556
-3.0524
-2.3901
-3.5689
3.2739
1.5117
2.6098
-3.9182
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
01590A4700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
101.2769
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.124
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10190206 1 18261094289615402503
10369192 42 18263073320209356749
10835480 77 18272649035320217504
11456790 92 13406798787966693460
11991303 11 18115028503413516007
12539745 222 16298671685854638363
13540713 4 18199452437298579505
13947935 32 18263084473727883400
150020 25 18342460314386268204
15131766 46 14420147263750088679
1577012 14 17967524676251079288
23576562 1 18187924019348214885
25269216 80 17896341231826201374
4073 2 18412825772570825746
4403749 210 18342451591075620362
44249763 50 18333448724862678044
44802255 64 18201995547759125407
4874694 18 18130779037340313180
4938544 92 18333448742712128779
513202 73 18263368152502014003
6009941 240 18408602552229004904
6698420 124 18055929706039110545
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
807.06
28.27
4.69
2.18
41.57
0.05
1.18
-17.52
-2.88
-12.46
1.16
-0.86
1.01
7.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1713.879
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
456.6
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
28
33
23
15
14
19
25
31
36
18
7
4
26
21
11
35
22
27
6
5
13
10
29
16
32
30
8
24
9
20
17
12
34
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
41
1 -0.18
10 -0.49
11 0.05
19 0.18
2 -0.18
20 -0.14
21 0.17
22 0.44
23 0.05
24 0.08
25 -0.15
26 -0.24
27 0.71
28 -0.15
3 -0.08
30 -0.15
31 0.08
32 -0.15
33 0.32
34 0.18
35 -0.15
36 -0.15
37 -0.15
38 0.18
39 0.66
4 -0.36
40 0.28
41 0.28
5 -0.36
57 0.37
58 0.15
59 0.15
6 -0.57
60 0.15
63 0.15
64 0.15
65 0.15
7 -0.65
72 0.5
8 -0.57
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
12.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 10 donor
1 11 cation
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 39 anion
5 11 26 28 29 30 rings
5 3 9 20 21 22 rings
6 12 13 14 15 16 17 rings
6 23 24 25 31 32 34 rings
6 28 29 35 36 37 38 rings
41
0
0
0
0
0
0
0
1
3