29435
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
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
5
6
6
6
7
7
8
8
9
9
10
10
11
11
6
21
8
22
9
23
11
24
7
10
18
7
8
12
11
13
9
14
10
15
16
17
19
20
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
1
8
7
12
2
1
7
5
6
11
13
1
1
8
2
6
9
14
1
1
9
3
10
8
15
2
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
-1.1324
1.603
3.1059
-3.273
-0.2684
-0.4372
-1.0583
1.0322
1.8145
1.1051
-2.4914
-0.5207
-1.1004
1.123
1.9643
1.6564
1.1215
-0.2576
-2.9322
-2.5364
-2.0228
1.0771
3.5924
-3.2775
-1.8118
-1.9701
0.363
-0.2832
1.7534
-0.7237
0.6128
-0.8254
0.4196
1.6927
0.7727
-0.8545
0.6302
-0.9943
0.4234
2.5682
1.7755
1.7467
1.7235
0.7237
-1.8476
-2.7436
1.1588
-0.1967
-0.3673
0.4612
-0.3626
-0.2123
0.2796
0.2432
-0.2034
-0.1762
0.2402
-0.2137
0.3113
1.3301
-1.3014
-1.2565
1.327
0.1494
-1.3082
1.2999
-0.0076
1.4045
0.0205
0.1946
-0.0873
-1.1809
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000072FB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
16.226
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.851
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 16602123364950321348
14325111 11 18411139108574861905
16945 1 18409726278898167921
18185500 45 18410853274121689920
19021347 11 18408040710382323194
193761 8 17545885287816889832
20201158 50 18334013895535412515
21040471 1 18411981368656762968
23235685 24 18410289224693843444
23402655 69 18267850698189643933
23552423 10 18191865836635147645
241688 4 17904484008719523680
2748010 2 18121496847723702980
29004967 10 18259992543502235193
5084963 1 17914327983446290547
528862 383 18261106335827575122
528886 8 18411133679704350016
53812654 25 18271225162870973218
63268167 104 18410291376577824025
66348 1 18411702066906967905
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
197.92
3.74
1.9
0.65
1.03
0.28
0.01
-0.12
-0.18
-0.36
0.05
-0.01
0.01
-0.27
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
390.042
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
117.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
4
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
8 0.28
9 0.28
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
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
6 5 6 7 8 9 10 rings
11
4
4
0
0
0
0
0
1
1