54620490
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61
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2.2781
0.2825
1.2431
-9.6276
4.9795
2.033
0.3947
4.8667
4.1182
4.7799
4.9835
4.5689
4.2731
3.1057
4.134
3.736
2.6578
6.2246
4.77
2.5686
0.8701
0.9559
0.2641
1.5564
2.9586
-1.0891
-1.6911
-0.9137
-3.0704
-4.2321
-5.6151
-6.2351
-6.3437
-7.5835
-7.6921
-8.3119
-10.1975
5.915
3.7905
5.5309
4.3455
3.0332
3.7723
5.426
6.037
4.397
3.211
4.289
2.4983
4.727
3.6258
4.2745
1.8657
3.1016
6.7712
6.0446
6.9006
4.3921
5.6792
5.0786
3.4728
1.9952
0.6239
2.0993
3.559
3.5559
-1.6697
-1.3271
0.6212
-5.6795
-5.8746
-8.0019
-8.2545
-9.7242
-10.1837
-11.2485
-0.8382
-3.8385
-3.878
1.3933
1.5666
-2.7622
0.5076
3.519
4.7911
2.6909
3.7098
5.0637
2.818
-0.015
0.6601
-0.8717
-1.5384
1.8433
-1.8778
-4.0288
-2.806
-0.6146
-1.5499
-4.7265
-4.918
-1.3197
-0.1676
0.7053
0.1029
0.3308
0.602
0.0934
1.3761
0.3591
1.6418
1.1333
0.8429
3.7878
2.2278
1.8959
5.6279
4.6302
5.5317
5.747
3.7421
3.4493
2.6497
3.4877
0.7555
-0.1168
1.1833
-0.1836
-0.8127
-1.7785
0.9112
2.3284
2.4744
-2.4466
-1.3644
-2.5704
-3.8201
-5.6459
-5.0017
-5.3523
-4.3924
-5.763
-2.0358
1.619
-4.3642
-0.5115
1.7798
-0.0666
2.2457
1.2499
-0.2522
1.1488
1.7625
0.558
-3.0493
-0.4524
1.0726
-0.5518
1.967
-0.4227
-0.8079
-1.7008
-2.8179
-2.2392
0.7866
0.9288
1.834
-0.1944
-1.0883
1.7936
0.3178
-1.0444
0.2313
1.4565
0.7018
-1.9505
0.1294
0.4545
0.9492
1.6928
0.7063
0.5014
0.2574
-0.884
1.1605
-1.1224
0.9222
-0.2192
-1.6391
-0.2394
-1.8028
-1.742
-0.1402
-0.7877
-2.8263
-2.2452
-3.119
-3.7048
0.5786
1.6575
0.4355
2.3341
2.6566
-0.8591
-1.3081
-2.0627
1.9786
2.76
1.2089
1.1702
0.6484
-0.4707
-1.6279
-2.3545
-1.4526
0.6482
0.8738
-0.2328
-0.1233
2.1103
-3.6171
-1.5968
2.0546
-2.028
1.6291
-2.5391
-1.6217
-1.6648
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0341714A00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
114.7265
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.794
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10673678 19 18336272331026363697
11505856 67 17252881953607054676
12047536 79 11747204822834870606
14040221 178 18410298020903034519
14040221 304 18130779088194859469
14117953 113 18411142446418994420
15082195 135 18337401443473876113
15183329 4 17560513998958515427
15198563 99 17043746075981233198
15475509 35 10519990344221096096
15484559 13 17988926704039294916
17899979 129 18336561481141586316
19309040 13 17243026915160863716
20721686 124 18408318874546657594
255183 451 17414442684416931310
27425 322 17967531328269353354
3534868 343 18129671785285223624
397830 11 17604160328140081257
4073 2 18413384342291290139
4112364 45 17603863446435235757
44880568 143 18189330179441721285
45270241 37 18341615876855850359
45377200 153 14619931865083495053
5109719 28 18114755910155289353
57527358 35 17534065448446639138
6609424 69 17168130227359584836
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
723.02
22.86
6.7
2.27
75.25
2.09
-1.04
-24.89
-6.21
-16.18
-5.52
-2.37
-0.57
-1.71
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1525.445
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
405.1
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
2
69
28
20
58
45
53
44
51
38
70
76
13
19
17
27
66
33
62
48
74
72
25
65
42
46
79
63
50
40
18
9
32
77
52
68
31
29
61
49
24
36
30
71
64
55
11
35
14
59
8
12
15
1
60
34
75
78
43
23
57
56
5
73
47
39
16
26
7
3
10
37
67
21
6
41
4
54
22
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
36
1 -0.36
13 0.27
14 0.28
15 0.27
17 0.3
18 0.27
2 -0.57
20 0.3
21 0.54
22 0.39
23 0.09
24 0.28
26 -0.15
27 0.07
28 0.16
29 -0.07
3 -0.68
30 -0.07
31 0.07
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.08
37 0.28
4 -0.36
5 -0.81
6 -0.66
67 0.15
68 0.15
69 0.4
7 -0.62
70 0.15
71 0.15
72 0.15
73 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 7 acceptor
5 8 9 10 11 12 rings
6 31 32 33 34 35 36 rings
6 7 22 23 26 27 28 rings
37
3
3
0
0
0
0
0
1
1