60183971
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10
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14
37
1
1
11
7
10
15
38
1
1
12
10
16
13
39
2
1
13
7
19
12
40
2
1
2
5
10
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3
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5.0051
2.1056
1.6676
-2.521
0.7466
-5.1577
2.2614
-0.7385
3.2624
1.302
1.2146
2.6891
3.0101
0.1435
-0.1659
3.7262
2.6344
3.7486
2.556
5.1776
3.8446
5.3759
-0.8625
-2.0133
-2.7787
-2.1942
3.0325
-4.1308
1.9805
-5.2635
-4.2677
-6.5336
-5.5378
-6.6707
-0.2745
-6.3737
1.1702
1.3848
2.6824
4.077
-0.4052
0.444
3.5102
3.7484
3.7377
3.508
3.3861
5.8357
5.2217
5.7638
5.9661
-0.4611
-2.7019
3.9892
5.6449
2.7141
3.9859
1.8545
2.2923
-3.395
-7.4594
-5.6446
-7.6591
-1.1986
-0.4438
-0.0109
-6.1018
-6.987
-6.9243
0.8718
-3.241
0.7612
1.6534
3.6374
-0.9559
-1.0023
0.2169
2.3049
0.3134
-1.0411
0.8725
0.2503
1.1586
-1.0308
0.444
-2.1334
-1.9399
1.1162
-2.361
-2.9779
-2.8043
-2.049
0.5382
-0.6028
-1.814
3.3042
-0.401
4.3092
-0.5836
-0.021
-0.3863
0.1763
-0.0064
4.54
-1.1169
0.1813
-1.893
1.9683
0.0501
1.6573
1.9258
0.9047
-0.6437
-0.9364
-3.988
-2.687
-1.5562
-3.1841
-2.0137
-3.7119
-3.0526
-2.6662
2.4921
0.5929
2.7956
3.8063
5.0667
4.8051
0.1267
-0.5085
0.4724
0.1477
3.9733
5.2979
5.0177
-1.4132
-1.9263
-0.1735
2.508
-0.0708
-1.3737
0.7044
-1.04
1.525
0.494
1.0441
-0.6714
2.2533
1.5196
1.8987
0.5334
1.7143
0.9327
2.9409
-0.2393
-1.2831
-0.6034
-0.8816
-2.4205
-2.3462
0.4159
0.5996
-0.0269
-0.0878
-1.6897
-0.5755
-1.2574
0.2174
-1.9106
-0.3248
-2.4528
-1.6599
-0.6375
2.2518
3.3344
2.1865
1.8672
0.3945
2.5209
0.997
3.9104
3.0678
-1.7281
-2.1601
-3.3695
-0.5439
-0.1588
-2.9988
-2.4932
0.3522
-0.5305
0.0132
3.1849
-2.6063
-1.8798
-2.0393
-0.3304
-2.5423
0.2264
-3.4922
-2.0833
-0.4972
-1.4085
0.311
3.2704
1.841
2.3341
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039655A300000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
111.9699
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.531
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11578080 2 18055914291507031768
12633046 712 18059305374055633459
14068700 675 17274543097210432798
14114206 34 17242751800403088028
15021287 119 18195834910771966441
15082195 135 18125150783072745063
17980427 23 17975947055135809192
20775530 9 18129384795686295638
21987440 362 16050442383939110105
22149856 69 18271257109972326091
23419403 2 17700399301224722832
23522609 53 16844751809793424851
23559900 14 18412828005516534663
23569914 152 16836548079156670285
25222932 49 16269649035854508327
340366 18 18342457058031464351
34797466 226 18187363268681013231
376196 1 17682683179129720948
4017518 198 17913788356642698772
4066623 53 18041278773543778476
46194498 28 18335426772177276350
463206 1 17489867128839973807
5081480 168 18337409161524469029
513532 50 17603587443579007590
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
690.7
13.78
4.23
2.72
19.93
4.36
-0.54
-7.07
3.77
-6.48
3.11
-1.22
-0.03
2.42
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1488.977
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
382.1
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
3
6
13
15
12
14
9
10
11
16
5
4
7
8
17
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.68
11 0.44
13 0.36
14 0.3
15 -0.03
16 0.28
17 0.58
18 0.05
19 0.57
2 -0.57
23 -0.15
24 0.62
25 -0.01
26 -0.15
27 0.3
28 0.03
29 0.28
3 -0.57
30 0.08
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.28
36 0.28
4 -0.57
5 -0.56
52 0.15
53 0.15
54 0.37
55 0.4
6 -0.36
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.66
8 -0.47
9 -0.73
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
4 18 20 21 22 rings
5 7 10 11 12 13 rings
5 8 10 11 14 15 rings
6 28 30 31 32 33 34 rings
6 8 15 23 24 25 26 rings
36
4
4
0
0
0
0
0
1
2