60193999
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15
7
-1
2
1
10
7
14
11
34
2
1
2
5
10
1
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0.8524
4.3987
4.7971
3.8649
-6.1933
-3.4378
2.7562
-1.8091
-4.106
2.0103
0.5718
1.8435
0.4765
2.3265
4.6473
-0.5834
-0.7484
3.643
-1.8584
6.0424
3.5755
4.5279
-0.6012
-3.2058
-5.454
-3.8112
0.0235
-1.2442
-4.9211
-6.489
0.0054
-1.2625
-0.6375
2.2809
2.0621
1.8526
1.5714
2.2719
-0.8302
3.6147
4.5068
6.8262
6.1509
2.54
3.6545
3.7973
5.3558
3.6117
6.2417
4.5901
-5.6574
-5.486
-3.7846
-2.8394
0.5169
-1.7338
4.6995
-7.4848
-6.521
-4.9382
-4.7629
-1.7624
-0.6606
-5.4368
1.1014
1.8062
-2.5209
0.8521
2.3386
1.0072
-0.0775
1.7147
-0.2803
0.1165
2.0677
1.4751
-1.062
2.2431
-0.6262
2.0812
-1.8059
1.2569
1.9977
1.96
3.6839
-2.0521
1.8139
2.2641
1.1554
-2.9032
-2.5802
0.2032
1.2583
-4.2824
-3.9593
-4.8106
-0.8494
2.3275
2.9671
-1.8269
-0.448
3.1395
-2.5249
-1.1588
2.1632
0.9692
2.2161
0.9432
2.591
3.9317
3.9136
2.6706
4.3878
2.5567
3.1667
2.0134
0.6692
-2.4978
-1.9322
-3.0089
1.7122
0.3741
-0.696
-0.1142
-4.3703
-5.8827
-2.1348
-0.5909
-1.8535
2.0025
1.7259
-2.1088
-0.3507
-0.5789
0.0415
-0.3638
-0.4906
-0.8372
-0.7629
0.9125
0.7911
-0.4123
-0.9482
0.7949
-0.8407
1.3737
1.8483
0.285
-0.1971
-1.0206
-0.0954
1.3664
-1.1087
0.9225
1.7955
0.3868
-0.9008
1.1304
0.2189
-1.2629
-1.8794
-0.2211
1.1106
1.815
-1.1647
-0.0304
0.6705
0.625
1.7382
1.6266
2.2384
2.7225
-0.3912
-0.2558
2.2153
1.1237
-1.1299
0.5262
2.0497
1.4318
-1.9898
1.6458
1.8976
0.385
-0.2608
1.1681
2.8309
2.0026
0.396
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967CCF00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
111.4824
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.903
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 18116993497399692931
11115154 58 17266913873957150791
11488393 25 18121231878348833523
11578080 2 18057604472311123200
12422481 6 18186809109713244185
12553582 1 17541941331530235142
12788726 201 17913184731977593863
13004483 165 17618227651287923691
13140716 1 18337382751860366023
13383668 362 18261383447782684794
13540713 4 17898857838645224045
13583140 156 16298925637462746820
13692114 37 18269274732865897863
13965767 371 17908184088606623371
14178342 30 18118390977100322368
14790565 3 18411138052023339949
14955137 171 17977380543310063890
15775530 1 17394442503524958909
16112460 7 18413383241850708067
16114785 44 17915173748612285063
17913733 40 18411986832351211273
19301679 30 17904208375310591178
20028762 73 18341604889876580223
20739085 24 18189344467552807380
21033648 29 18059009613484725744
21197605 99 18408893945229896019
22224240 67 18412268354994639697
23559900 14 17607830309074892591
238918 7 18264229018271932675
255183 313 18337103574738878445
283562 15 17687169203845075642
3178227 256 18192992625975098530
4403749 210 18336262470377921177
5104073 3 18189616043015224097
563151 40 18116731775525812344
653340 110 18122904502049155906
6669772 16 18341907242277639758
6691757 9 18267562754643733080
9658208 31 18341620364506175164
9777508 108 18196933494312461040
9896288 288 18122906701452654914
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
650.5
11.84
6.47
1.82
5.18
11.27
0.11
-15.5
5.06
-1.21
-1.72
-0.06
0.37
0.59
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1363.243
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
375.6
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
21
16
19
9
12
14
13
4
20
15
11
22
6
18
5
2
17
3
8
7
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
34
1 -0.11
10 0.41
11 -0.14
12 0.41
13 -0.14
15 0.19
16 0.31
17 -0.15
18 0.28
19 0.4
2 0.37
24 0.54
25 0.3
26 0.3
27 -0.15
28 -0.15
29 0.28
3 -0.5
30 0.28
31 0.11
32 -0.15
33 -0.15
39 0.15
4 -0.68
5 -0.56
55 0.15
56 0.15
57 0.4
6 -0.57
62 0.15
63 0.15
7 -0.6
8 -0.62
9 -0.66
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
11
1 1 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 acceptor
4 15 20 21 22 hydrophobe
5 7 10 11 12 13 rings
6 23 27 28 31 32 33 rings
6 5 9 25 26 29 30 rings
6 8 11 13 16 17 19 rings
33
2
2
0
0
0
0
0
1
1