439213
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
8
8
8
8
8
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
6
7
7
7
8
8
9
9
10
10
11
12
12
10
11
7
22
8
23
11
24
12
25
9
20
21
8
9
13
10
14
11
15
12
16
17
18
19
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
2
8
9
13
1
1
8
3
7
10
14
1
1
9
6
11
7
15
2
1
10
1
8
12
16
1
1
11
1
4
9
17
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
0.6906
-1.9016
0.8323
-1.0619
3.3901
-2.9116
-1.0908
0.365
-1.596
1.2316
-0.6116
2.6639
-1.1824
0.4056
-1.7249
1.2683
-0.5614
2.6981
3.1658
-2.836
-3.5431
-1.8279
1.6804
-0.6882
2.9387
1.1468
-2.0393
-2.477
2.6798
0.9406
0.5683
-1.058
-1.2557
0.3364
-0.0826
1.4224
-0.1817
-1.2306
-1.3559
0.3926
-0.0377
1.4894
-0.1714
-1.0834
0.5339
-0.1883
-1.9049
-2.6944
3.367
1.7388
-0.2533
-0.4485
0.3336
-0.2372
0.1868
0.4176
0.2004
-0.2328
-0.1861
0.2354
0.2643
-0.2803
1.2803
-1.325
-1.2748
1.3323
1.359
-1.3748
0.0804
1.4338
0.1569
-1.4087
-0.088
0.3403
-0.1372
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006B3AD00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
22.5718
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.957
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
16945 1 18338511945822384844
18185500 45 18410855490419942119
193761 8 18122060901409827183
20871998 184 18201443639496332047
21040471 1 18194962937673625420
22802520 49 18129120973278457462
23235685 24 18410571769006530593
2334 1 18122345949804635341
23402539 116 18127679650862704718
23552423 10 18334297561119855198
2748010 2 18194962065726796549
5084963 1 17986396813066073178
528886 8 18411415141664283507
6333449 129 18342734173879385344
66348 1 17977668606296594860
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
212.63
3.64
2.42
0.64
1.67
0.14
0
-0.75
-0.12
-0.68
0.09
-0.03
0.03
-0.1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
421.726
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
124.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
3
6
5
4
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
18
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.36
21 0.36
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.99
7 0.28
8 0.28
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor
6 1 7 8 9 10 11 rings
12
5
4
1
0
0
0
0
1
1