11366972
1
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5
6
7
8
9
10
11
12
13
14
15
16
17
8
8
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
4
5
5
6
6
6
7
7
5
7
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8
16
17
5
6
9
10
8
11
7
12
13
14
15
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
1
4
8
11
1
1
2
5
10
1
2
3
4
5
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7
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9
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11
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16
17
-0.771
1.4632
2.242
-0.7038
0.0637
-1.6488
-1.9573
1.312
-1.2864
-0.0925
0.3248
-1.1299
-2.5428
-2.2308
-2.7656
3.1252
2.0965
-1.0011
-1.2063
0.8628
1.3274
0.1551
0.6537
-0.6422
-0.1494
1.8108
2.0966
0.3137
0.4469
1.2421
-1.4485
-0.5113
0.7737
1.7215
-0.633
0.6313
-0.0061
-0.163
-0.7439
0.8031
0.088
0.0236
-0.957
0.3165
-1.7955
1.7465
1.0251
0.7741
-0.6396
0.4853
-0.5274
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00AD723C00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
11.5551
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.31
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
137420 1 14372212491074332477
16714656 1 18059583536847076516
18185500 45 18266176308571102807
20096714 4 18272373035920049480
21040471 1 17915187818877303441
23552423 10 18261116248802069814
24536 1 17631729357417918204
29004967 10 17167867486375817513
369184 2 15574702621266442084
5084963 1 17488742242518096533
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
147.92
2.59
1.27
0.83
0.52
0.06
0
0.03
0.46
-0.04
0.03
-0.1
-0.03
-0.24
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
295.315
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
88.9
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
1
6
2
9
4
7
5
8
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
8
1 -0.56
16 0.37
17 0.37
2 -0.57
3 -0.8
5 0.34
7 0.28
8 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 acceptor
1 2 acceptor
1 3 donor
5 1 4 5 6 7 rings
8
1
1
0
0
0
0
0
1
2