4626
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
8
8
8
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
4
5
5
5
6
6
6
7
7
8
8
8
10
10
10
6
19
9
11
7
9
10
11
20
21
7
8
12
13
14
9
15
16
11
17
18
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
1
7
8
12
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
2.9583
0.4298
-2.1997
0.0862
-3.4407
2.16
0.7467
2.0036
0.7628
-1.2076
-2.2994
2.6493
0.2357
0.7046
1.8061
2.8572
-1.2521
-1.3406
2.5103
-4.2601
-3.5105
1.0558
-2.1536
-0.571
0.1594
0.8524
0.7435
1.2588
-0.7709
-1.0485
0.3239
0.1501
1.1762
1.4276
2.1558
-1.0891
-1.3128
1.3057
-0.4549
0.709
0.8165
1.4275
-0.5744
-0.5644
1.0863
-0.3062
-0.2252
0.5641
0.3621
0.6563
-0.1626
-0.9332
0.0973
1.4406
1.3153
-0.2625
1.6848
0.2406
-1.414
-1.6916
-1.3648
0.372
-1.0587
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000121200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
17.9426
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18409445877636881556
10857977 72 17676766577852319561
12932764 1 17489296474131219969
14325111 11 18411416249755374164
15775835 57 18202557406194416205
16945 1 17060626598407129264
20201158 50 18263639567953199603
20653085 51 15697452150935997042
21040471 1 18269825570794948018
23235685 24 18411976979221311464
29004967 10 18338515244394185115
5084963 1 17631729503531234769
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
198.8
4.24
1.49
0.9
2.04
0.56
0.04
-1.32
0.25
-0.59
-0.14
0.08
0.04
0.08
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
400.75
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
117.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
10
8
4
6
3
9
7
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.68
10 0.36
11 0.57
19 0.4
2 -0.57
20 0.37
21 0.37
3 -0.57
4 -0.66
5 -0.8
6 0.28
7 0.3
8 0.06
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings
11
1
0
1
0
0
0
0
1
4