60193982
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43
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2
1
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13
6
21
14
37
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
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-3.5093
-3.8007
2.6864
3.1553
1.4492
-2.6008
-1.0454
-0.1597
1.0846
0.2146
-1.4653
-0.1378
-2.6954
-1.3272
-4.6775
-3.5481
0.911
-4.4762
-5.3561
0.3096
-3.3035
2.5589
2.3034
3.6491
1.0362
3.0403
2.4147
4.8364
5.9963
2.4569
-0.4071
0.3731
1.812
0.8886
-1.562
-1.4941
-3.3245
-5.3264
-3.5205
-4.9532
-6.4259
-4.9961
-1.7274
-2.5748
-4.1465
2.8183
3.2522
3.9591
0.491
4.1139
-4.1883
4.5286
5.1967
6.3615
6.8259
5.691
3.1985
1.9981
1.7344
2.9336
-2.3648
3.2707
-4.7933
2.2248
0.8885
-2.4747
1.0774
1.6907
1.8599
1.5267
-0.4684
-0.5979
-1.1556
1.0306
1.7061
-1.3752
0.5565
1.7407
-2.6374
-1.0492
2.8702
-1.2826
3.0575
-3.8026
-2.4407
-3.6812
3.7808
3.9434
-6.0346
2.7294
1.2687
0.9933
2.4825
2.6176
1.2072
-0.9545
0.4378
0.7384
-0.3707
1.6083
2.7113
-3.2203
-1.0368
-0.4074
-0.3286
3.6322
2.0728
-4.7365
-2.361
-2.63
4.7733
3.2335
2.9687
4.4695
4.5208
-6.8102
-6.2943
-6.0451
0.083
-1.8075
1.6544
0.7236
0.0268
-0.5748
-0.211
-0.5892
-1.2702
0.6939
-1.2713
-0.393
-0.6393
-0.4322
0.769
0.0594
-0.1052
2.1784
1.9036
-0.0063
-1.9661
0.4984
0.0981
-0.5223
0.2677
0.3734
0.4542
0.0917
-0.8806
0.7935
0.9282
1.6006
-1.6919
-2.0011
-1.2595
-2.32
0.1822
0.1309
2.6548
2.4709
2.0129
2.2213
-0.182
-2.784
-2.2444
0.0475
-1.3667
-0.8902
0.3255
0.5262
-2.6588
0.4436
0.9718
-1.2194
-0.398
-1.759
1.0116
-0.1666
1.6167
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967CBE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
73.1929
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.081
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10006869 2 18202288035506424223
10190108 129 18049742986021907371
107951 10 18197228146855725060
1100329 8 18341896242649596154
11763715 3 16698315578821192199
12160290 23 17176315240492017078
12293681 160 17550924315627252503
13140716 1 18410298037797669954
133893 2 18263339470008719647
13540713 4 17968380023273060005
13540713 5 18201711848094343583
138480 1 18193830436845238518
14114211 68 17899171302284751782
14363568 33 18264497187128242854
14400156 96 18262536818759742313
14790565 3 18337956787583671396
14955137 171 18053116029422905527
15042514 8 17182497837646616094
15230672 131 18263368140018525900
15927050 60 18341058509431797782
19319366 153 18341062899025933305
21033648 29 17196548037381726441
21120745 212 17258802325548393182
21796203 349 17907328483945042059
25147074 1 18131061641761593293
283562 15 17982160429835815829
3380486 145 17977925913650775239
352729 6 17543907262008329071
458136 41 18409732876131854680
6703917 75 18049470280646358296
79837 15 17977947109562183914
9981440 41 18191855945293829827
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
578.97
9.6
7.41
1.48
1.4
8.74
0.08
-10.6
2.02
-12.54
1.83
1.86
-0.33
-2.68
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1250.38
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
319.8
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
16
10
19
14
21
3
12
8
18
22
20
2
13
17
6
15
23
9
7
11
5
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
37
1 -0.57
10 0.22
11 0.3
12 -0.16
13 0.48
14 -0.33
15 -0.1
16 0.63
18 -0.2
19 -0.2
2 -0.68
20 -0.15
21 0.28
22 0.57
23 -0.15
24 0.06
25 -0.15
26 -0.15
27 0.08
3 -0.57
30 0.28
38 0.1
39 0.1
4 -0.36
40 0.1
41 0.1
42 0.1
43 0.27
46 0.15
49 0.15
5 -0.51
50 0.15
51 0.4
6 -0.66
7 0.03
8 0.16
9 0.22
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 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 cation
1 7 donor
4 5 8 9 10 rings
5 7 12 14 17 20 rings
6 17 20 23 25 26 27 rings
6 6 8 11 12 13 14 rings
30
1
1
0
0
0
0
0
1
1