8998
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
8
8
8
8
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
5
6
6
7
7
8
8
5
15
6
16
7
17
8
18
6
7
9
8
10
11
12
13
14
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
1
6
7
9
3
1
6
2
5
8
10
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
-0.8369
0.8002
-3.0665
3.0757
-0.6881
0.6948
-1.8206
1.8415
-0.799
0.7932
-1.7721
-1.8104
1.8043
1.8421
-0.2712
1.6806
-3.1004
3.1038
-1.1843
1.1704
-0.0057
0.0295
-0.3404
0.3273
0.6837
-0.6804
-0.9774
0.977
1.3726
1.2624
-1.3654
-1.2616
-1.9636
1.5829
-0.5
0.5282
-0.8461
-0.8584
0.3016
0.2935
0.297
0.2907
0.2614
0.2603
1.1827
1.1685
1.1102
-0.6672
1.1127
-0.6665
-0.7145
-0.8372
1.1384
1.1279
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000232600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
14.2336
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.62
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
14325111 11 18131070394340439819
16714656 1 18412823551624372984
21040471 1 18060145327375586087
24536 1 17824815882787938976
29004967 10 17675927568970776608
5084963 1 18407762529993681865
5460574 1 9295285040818684112
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
141.16
3.79
1.02
0.78
0.04
0.01
0.09
-0.01
-0.64
-0.01
0.22
0
0
-0.21
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
256.342
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
90.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
11
32
35
31
7
2
26
33
3
25
6
19
36
9
21
27
34
15
20
22
13
37
18
14
17
8
5
4
10
38
16
30
28
23
24
29
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
12
1 -0.68
15 0.4
16 0.4
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
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
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
8
2
0
2
0
0
0
0
1
1