778
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
16
8
8
7
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
5
6
6
6
7
7
7
16
8
17
8
5
14
15
6
8
9
7
10
11
12
13
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
5
4
6
8
9
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
3.3715
-1.4911
-1.9048
-0.6146
-0.553
0.9109
1.6563
-1.3753
-1.0044
0.9421
1.4487
1.1483
1.6908
-1.5746
-0.0661
3.7948
-2.0323
-0.5548
-1.5744
-0.1686
1.8818
0.6208
0.172
0.0088
-0.3855
0.757
-0.7815
0.8988
-0.722
0.9569
2.2248
2.591
0.4986
-2.2157
0.3014
-0.5671
1.1624
0.0401
-0.7056
-0.8193
0.5086
0.0795
-1.6939
-1.3632
-1.4436
1.1452
1.0538
0.0505
-0.4452
-0.4124
-0.059
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000030A00000004
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
5.6146
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.431
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 12685097020288215930
15310529 11 12540688215320704272
29004967 10 16878792741070617412
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
151.77
3.76
1.32
0.96
3.76
0.25
0.05
-1.17
0.73
-0.67
-0.1
-0.2
-0.05
-0.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
269.786
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
100.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
4
8
16
12
17
11
15
10
5
7
2
9
1
3
13
14
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
11
1 -0.41
14 0.36
15 0.36
16 0.18
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
7 0.23
8 0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion
8
1
0
1
0
0
0
0
1
1