205
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
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
7
7
7
5
16
8
17
8
6
14
15
6
7
10
8
9
11
12
13
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
5
1
6
7
10
3
1
6
4
5
8
9
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
-1.7106
0.9758
2.0214
0.4053
-1.3544
0.0664
-1.5255
1.1216
0.1453
-2.0741
-1.3273
-2.5518
-0.8762
1.3076
-0.2745
-1.607
1.6641
-1.1847
-1.6811
0.1505
1.8669
0.188
0.4488
0.5514
-0.3398
0.1699
0.7709
1.6097
0.3376
-0.0531
2.0515
2.4357
-1.4093
-2.1843
0.3581
0.131
-0.7007
0.5743
0.2043
0.7285
-1.2654
-0.03
1.7857
0.7921
-1.4579
-1.5856
-1.9078
1.0115
1.0777
1.2985
-0.354
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000000CD00000008
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
6.7234
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.585
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
137420 1 14742860278748308017
18185500 45 18270121205962491394
21040471 1 17751616811345107861
24536 1 18193275195867535578
29004967 10 18272373078769385426
5943 1 14016913490613803873
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
142.05
2.2
1.48
0.98
0
0.04
-0.2
-0.32
-0.58
0.15
0.3
-0.22
0.18
0.2
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
265.499
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
8
4
19
13
11
15
12
21
16
1
14
22
10
6
23
5
18
20
3
7
2
17
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
11
1 -0.68
14 0.36
15 0.36
16 0.4
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.28
6 0.33
8 0.66
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
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion
8
2
0
2
0
0
0
0
1
1