53301956
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10
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7.3002
-5.5097
-5.218
-0.6664
-0.0471
1.2655
1.4068
-1.843
-1.7324
-0.8106
0.773
-0.3925
0.5816
-0.5522
-3.1419
1.8717
-2.8527
0.4566
-4.2675
-4.1231
-1.3416
3.2919
0.6759
-1.1223
-0.1137
4.2325
3.7052
0.8736
2.492
5.5866
5.0593
6
-6.1086
-5.7291
-0.0948
-1.7584
1.4019
-3.3389
-2.7455
-2.1408
1.4591
-1.7383
0.0567
3.93
3.0134
2.393
2.7639
0.8971
-0.1388
3.322
1.5481
6.3193
5.3829
-7.0927
-6.2378
-5.5002
-6.6036
-6.0368
-4.9787
-0.9673
-0.069
-2.6963
0.4512
-3.4215
3.8463
-3.4684
-0.3122
-1.6596
1.8308
-1.3717
-2.2138
-0.1234
2.7897
0.1936
-2.283
-2.4582
3.7492
-0.6019
-1.9218
2.7078
-1.9391
4.6269
3.5857
4.5452
-2.9183
-0.6315
4.7049
3.0824
-2.5899
-0.303
-1.2823
0.5692
-3.4505
1.9674
2.079
0.5375
1.2134
-3.488
1.9822
5.3788
3.5237
5.2289
-3.9415
0.1462
2.297
2.6143
5.7554
4.4665
3.7344
4.5915
-3.3516
0.7124
0.9397
-0.1411
1.418
-4.0085
-2.7866
-4.1622
0.0053
0.5358
-0.3034
0.6653
-0.541
1.2321
-0.5737
0.429
-0.002
1.1221
0.0413
-0.1877
0.4605
-0.0068
0.6007
-0.2535
-0.2466
0.0787
0.3558
-0.0657
-1.1539
-0.1864
-0.983
-2.2155
-2.1302
0.133
-0.4412
2.3309
1.3327
0.1973
-0.3768
-0.0576
-0.5896
0.7942
1.9405
1.6066
0.6974
0.9119
-0.5764
-1.2521
-0.9283
-3.1079
-2.9566
0.3396
-0.7454
2.0886
0.3804
2.0226
2.6737
1.6255
3.1865
0.4471
-0.586
-0.29
-1.4123
-0.9181
0.4486
1.6082
1.1526
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032D52C400000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
172.1833
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
57.162
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10670039 82 18265917774027863038
10675989 125 17470725504148451527
11045515 52 18334579014347208333
11049842 53 17471574807439401276
11445158 3 18266460000252839783
12156800 1 16517619565310549044
12422481 6 18050535694370224465
12522641 126 17904764723867389815
12788726 201 17970343707383271907
13560911 43 18260547806482152608
14068700 675 18131627868754319593
14394314 77 18410864260864785184
15439362 3 18120373413582106701
15927050 60 17623571264903424806
16087824 20 18193277382982517501
17899979 19 18335148617590418052
17980427 23 17774734069542517841
19611394 137 18190474946248735522
20642791 105 18045773499710302240
21049683 271 18336835311318576758
21641784 216 18190480271838149862
23559900 14 18342449383699703563
24771750 20 18119824744383836989
25019877 29 17131838698142689286
3380486 145 18193012442843517041
350125 39 18412545380142489082
4017518 198 17691689309291247548
4280585 95 18335697235095177347
4409770 3 17973999553654643133
469060 322 18337687312423313264
5171179 24 18270942627354202413
9962374 69 18268992154705889779
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
660.77
11.81
7.22
1.37
3.75
8.19
-0.04
-14.16
0.34
0.56
-0.6
-0.13
2.43
1.56
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1459.036
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
359.8
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
5
1
6
10
7
2
12
11
16
26
13
4
20
18
8
25
21
23
22
15
14
24
3
19
9
17
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
45
1 -0.19
10 0.51
11 0.03
12 0.35
13 -0.05
14 -0.14
15 -0.15
16 0.35
17 -0.15
18 0.1
19 0.08
2 -0.36
20 0.08
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.37
29 0.37
3 -0.36
30 -0.15
31 -0.15
32 0.19
33 0.28
34 0.28
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.45
52 0.15
53 0.15
6 -0.84
7 -0.45
8 0.1
9 0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
1 6 cation
1 7 acceptor
5 5 7 11 12 16 rings
6 14 18 21 23 24 25 rings
6 22 26 27 30 31 32 rings
6 4 8 9 11 12 13 rings
6 8 9 15 17 19 20 rings
34
0
0
0
0
0
0
0
1
1