67815
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
16
9
9
9
9
9
9
9
9
9
8
8
8
6
6
6
6
1
1
1
1
1
2
3
4
5
6
7
8
9
10
11
14
14
16
11
12
13
15
14
14
15
15
16
16
17
17
17
18
15
16
17
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
1.9681
-0.6526
0.403
1.9732
0.6432
-2.0999
-0.6292
-2.5079
-2.8565
-1.0395
3.2225
2.4675
1.1874
-0.0835
1.1072
-1.1907
-1.9121
3.0079
-0.7444
1.97
1.8915
1.3917
-0.1834
1.0166
-0.5478
0.0421
-1.4094
-1.519
-0.9917
-0.0835
-1.9622
1.1082
0.4445
0.2415
-0.6646
-1.477
-0.4016
0.8305
-1.0672
1.0569
1.7323
-1.2812
-1.6006
1.3115
-0.2799
0.9092
0.6099
-1.5895
-0.4719
-0.06
0.6126
-0.639
0.3279
1.4411
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000108E700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
8.2102
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.353
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10702982 57 17541106359179081984
12423570 1 14877162896877055661
13024252 1 14997153275131397116
13299463 15 18187660088863631638
14817 1 15081086582797499264
16945 1 18129668482460108121
20201158 50 18340476764617112406
21061003 4 17845645955083909042
23419403 2 13068093929796698136
23559900 14 18118949323165697314
2748010 2 18340192085568217316
5084963 1 18270963552365829007
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
270.63
3.57
1.73
1.41
0.41
0.2
-0.08
-1.16
0.07
-0.03
0.02
0.07
0.13
0.24
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
557.652
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
155.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
5
7
6
3
2
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 1.38
10 -0.34
11 -0.68
12 -0.65
13 -0.65
14 0.68
15 0.79
16 0.68
17 1.02
18 0.5
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34
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
4
1 11 acceptor
1 12 acceptor
1 13 acceptor
4 1 11 12 13 anion
17
0
0
0
0
0
0
0
1
1