30
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
6
6
1
1
1
1
1
1
1
1
1
2
3
4
4
4
5
5
6
6
7
7
9
9
10
8
17
8
10
5
13
14
6
8
7
11
9
12
10
15
16
1
1
2
2
1
1
1
2
1
1
1
2
1
1
1
1
5
4
8
6
7
11
3
1
7
6
12
9
10
15
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
-3.6834
-2.6395
4.68
-1.4634
-1.301
-0.1281
1.1877
-2.5847
2.3172
3.6152
-0.1334
1.2419
-0.6623
-2.3957
2.328
3.5748
-4.5126
-0.3827
1.6289
0.3134
-1.7188
-0.3606
0.3043
-0.309
0.4062
0.4106
-0.2924
1.393
-1.3935
-2.3359
-2.1137
1.4946
-1.3944
0.1416
-0.0013
-0.0001
-0.0002
-0.0001
0.0011
0.0001
0.0003
0.0009
-0.0007
0.0001
0
0.0015
-0.0013
-0.0003
-0.0019
0.0014
-0.0026
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000001E00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
18.6434
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
11062470 55 17561083605303766496
12932764 1 17346021316774912406
14144814 61 18335136462547613976
14325111 11 18410856512410999554
190213 19 17458065958487343882
20279233 1 17917719006709297638
20645464 45 18201444670446602015
20645477 70 17131561540171937518
20719005 15 18410575089343187562
23402539 116 18343012299013694645
366044 4 18410573977105173347
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
183.21
7.33
1.14
0.58
5.4
0.09
0
-0.79
0
-0.93
0
0.03
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
355.915
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
109.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
5
2
3
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.65
10 0.5
11 0.15
12 0.15
13 0.4
14 0.4
15 0.15
16 0.06
17 0.5
2 -0.57
3 -0.57
4 -0.9
5 0.11
6 -0.15
7 -0.15
8 0.71
9 -0.14
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
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 1 2 8 anion
10
0
0
0
2
0
2
0
1
4