998
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
6
6
7
7
8
9
9
3
4
5
9
10
11
6
12
7
13
8
14
8
15
16
17
2
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
2.3787
0.2071
1.6089
-0.4425
-0.4541
-1.7535
-1.7651
-2.4147
2.6353
1.7965
1.7858
0.0624
0.0414
-2.2593
-2.28
-3.4354
3.6841
0.0579
-0.0182
-0.0368
1.1981
-1.2171
1.2156
-1.1997
0.0167
-0.0163
0.8253
-0.9332
2.1391
-2.1714
2.1627
-2.1332
0.0302
-0.0649
-1.2686
0.5268
1.0365
0.3167
0.2607
-0.1594
-0.2156
-0.4256
-0.0715
1.6868
1.6422
0.5186
0.4185
-0.3234
-0.4235
-0.7967
0.2694
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000003E600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
17.3365
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12716758 59 18342174423486747546
12897270 3 18412546526455307710
15775835 57 17603590716133084140
16714656 1 18411135835830608579
16945 1 18411128139317792515
20201158 50 17560802113152591614
20645464 45 17845070987321363802
20653085 51 17458919153656363516
21040471 1 18195232339571185233
23552423 10 18261385710623222298
2748010 2 17977930604108340499
29004967 10 16271921631936665946
369184 2 18412819187969229450
5084963 1 17677318425183256122
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
179.35
3.59
1.28
0.94
1.32
0
0.08
-0.01
0.85
-0.71
-0.05
0.5
-0.01
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
367.532
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
103.1
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
4
2
6
5
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.57
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.06
2 -0.14
3 0.2
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.45
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
2012.05.21
2
1 1 acceptor
6 2 4 5 6 7 8 rings
9
0
0
0
0
0
0
0
1
2