60193864
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15
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20
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41
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10
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-3.6354
4.47
3.0686
-2.5975
-1.5917
2.6033
1.3929
4.1697
0.2494
-0.8274
-0.5382
1.632
0.3484
1.5707
2.8664
-0.6259
-2.8744
-3.3061
0.0649
3.9029
-3.8991
-4.3139
3.2652
-2.019
-4.4463
-4.8636
-5.4521
-0.5678
-2.6631
-1.9462
4.9333
6.2664
-1.8082
7.1721
-1.3289
-0.541
-0.1052
-0.8336
1.9834
1.595
3.2178
-2.4438
2.1197
3.4678
4.7143
-3.8448
-5.1574
-4.706
-3.1461
-2.6064
-5.6317
-4.0595
-3.6166
-4.9225
-5.7732
-6.3465
0.0433
-3.7371
4.4008
5.1302
4.3425
5.0959
6.7805
6.0961
-1.3559
-1.0662
-2.485
6.7358
7.3562
8.1377
-1.767
2.4318
-3.0112
5.487
-1.4101
-0.7376
2.6939
-1.565
-0.4705
-0.6987
-1.439
-0.9711
0.9733
1.4234
0.6815
1.9731
-1.8834
-2.5654
3.0539
1.3139
-1.541
-3.6647
-1.8542
2.0952
-2.2112
-4.3306
-3.3075
4.2466
3.2825
4.3419
-2.596
-2.8665
6.5362
-1.6435
0.1851
-1.3503
-2.4364
-1.0436
-0.419
-2.0301
0.7255
-3.0491
3.2785
1.638
0.6094
-4.4219
-3.2546
-0.9828
-0.7972
1.2843
-5.0623
-4.8847
-2.6415
-1.4602
-3.8111
-2.8559
5.0311
3.3692
-0.6129
2.8148
-3.5177
-2.2617
-3.6778
-3.2071
6.2391
6.9063
7.3695
-0.835
-1.2676
-1.9017
-2.2155
-0.3965
-0.3468
0.7415
-1.2314
-0.5152
0.3296
1.0549
-1.1531
-2.2373
-0.236
-1.6058
-0.5798
-0.1432
-0.1276
-0.3425
-1.2561
0.0056
0.2223
-1.0538
0.9741
-0.3345
0.0386
-0.5248
2.2318
0.9242
1.8918
0.5933
-0.1567
0.3914
1.7209
1.0338
1.2978
1.0049
-2.6381
-3.0698
-0.1113
0.7394
-2.4861
-1.8817
0.9068
0.4808
0.7192
-2.0055
-1.2663
-0.9748
-0.9055
0.4808
1.2588
-0.9434
0.6492
1.424
2.8061
2.8721
2.8105
1.4452
1.022
-0.3027
1.3019
-0.9989
1.7586
2.7512
1.5617
0.0057
2.2501
0.5819
1.5135
0.41
2.0164
0.5587
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967C4800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
71.8332
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.232
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10006869 2 18342735243031103205
10074138 170 18050551967995377746
10190108 129 18192730040275170040
10577160 183 11383828239638541974
1100329 8 18266448807235184380
11387372 6 17615119989284282122
11421498 54 18117292547340354636
11456790 92 18334303063896154011
12422481 6 17846508018859656702
12788726 201 18336560355896915414
13140716 1 18411976944813951108
13540713 5 18115039515609345380
13692114 37 18051136891735312377
14363568 33 17763466510298906829
14400156 188 17830188148220975562
14790565 3 17115233019132076261
14849402 71 17476654538411669137
14910700 183 17185594611766017128
15081414 286 17767409345752572005
15324884 4 17487348032089433038
15347590 135 18192988443220343080
15444296 121 18193562156145120334
15475509 8 17267544945669435092
15475509 84 18410015424754898275
19319366 153 17757277346587114310
20739085 24 17839196438718695181
21033648 29 16844748464320537683
21049683 118 16975855123736560113
25019877 29 10925718785625158037
4408954 64 17827399606919037115
4408954 87 15744194885720849354
474 4 17262729179977278247
504843 32 17975413520870423420
6086070 43 18267292313786523055
6679774 75 17036709750802835379
6697151 62 18122599877647697623
79837 15 17980200781976699073
86090 222 17026284620172855579
9896288 288 18267579109695190634
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
656.3
11.8
8.19
1.74
12.08
12.7
-0.1
-18.06
6.42
-8.6
4.33
-1.04
-1.16
-1.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1405.151
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
363.8
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
14
17
27
13
25
16
11
10
29
23
26
9
22
5
20
28
18
19
12
21
6
15
8
3
24
2
4
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.57
10 0.22
11 0.22
12 0.3
13 -0.16
14 -0.33
15 0.48
17 0.57
18 0.06
19 -0.15
2 -0.68
20 0.28
23 0.69
24 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 0.3
33 0.28
4 -0.36
43 0.27
5 -0.51
50 0.15
57 0.15
58 0.15
59 0.37
6 -0.66
60 0.4
7 0.03
8 -0.73
9 0.16
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 34 hydrophobe
1 4 acceptor
1 7 cation
1 7 donor
1 8 donor
4 5 9 10 11 rings
5 7 13 14 16 19 rings
6 16 19 24 28 29 30 rings
6 18 21 22 25 26 27 rings
6 6 9 12 13 14 15 rings
34
1
1
0
0
0
0
0
1
2