876
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
16
8
8
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
5
5
6
6
7
7
9
9
9
7
9
8
20
8
6
15
16
6
7
10
11
8
12
13
14
17
18
19
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
4
5
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
2.2858
-1.1607
-2.5905
-1.3628
0.4156
-0.5662
1.2656
-1.5486
3.2617
1.0596
-0.154
-0.0512
0.6282
1.9239
-1.9632
-0.7442
2.6638
4.099
3.669
-1.8051
0.9701
1.6402
0.3693
-1.8775
-0.8111
-0.6533
0.4223
0.4754
-0.5355
-1.6832
-1.0435
-0.4839
1.2591
0.209
-1.8082
-2.6701
-1.3256
-0.3183
-0.8794
2.3619
0.2797
0.6921
-0.524
0.4986
-0.8013
0.3686
-1.1208
0.111
0.496
-0.6351
-1.7128
1.3194
-1.4238
-1.97
1.3197
0.6669
0.9562
1.1653
-0.4583
0.5302
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000036C0000001E
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
8.7079
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.505
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
17834069 15 18120369857274793272
18342897 137 18335139769783610766
20651381 17 18201147780747844020
207724 885 17967536727354142172
21040471 1 18265071166246444141
21922407 69 17025456648855433100
23552423 10 17896606274336756118
24536 1 18268454415017271780
29004967 10 11239987966973907247
369184 2 18337107964015736480
5084963 1 18186804668695947964
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
172.35
3.95
1.5
0.97
1.84
0.14
0.18
-0.17
-0.54
-0.46
-0.31
0.19
-0.02
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
304.509
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
113.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
30
42
45
41
46
38
17
52
29
35
48
16
43
53
20
47
51
37
34
24
2
50
25
13
40
23
44
18
5
36
4
9
26
21
27
49
3
11
28
1
39
7
10
32
31
12
22
14
33
8
6
15
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
11
1 -0.46
15 0.36
16 0.36
2 -0.65
20 0.5
3 -0.57
4 -0.99
6 0.33
7 0.23
8 0.66
9 0.23
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 9 hydrophobe
3 2 3 8 anion
9
1
0
1
0
0
0
0
1
1