643460
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
6
6
6
7
7
8
16
8
4
5
9
6
10
7
11
12
13
14
8
15
1
1
2
2
1
1
1
1
2
1
1
1
1
1
1
3
5
9
4
10
6
2
1
5
3
11
7
15
8
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
3.1307
2.4173
-1.5813
-2.6893
-0.2452
-4.0738
0.8549
2.1867
-1.6721
-2.6092
-0.1634
-4.0793
-4.6146
-4.6143
0.8005
4.0389
-0.8944
1.2726
-0.3496
0.4061
0.2043
-0.1541
-0.5603
0.0754
-1.433
1.4906
1.2884
-1.2486
0.1903
0.1891
-1.6442
-0.5232
-0.0011
-0.0002
0.0003
-0.0004
0.0002
-0.0003
0.001
0.0005
0.001
-0.0011
-0.0007
0.0004
0.8865
-0.8877
0.0019
-0.0023
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009D18400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
7.5821
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.353
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 8142084264917423959
12932764 1 17385713703828303963
14325111 11 18410574002674257155
14390081 3 18408039615445295985
3248919 1 17274831250438645975
5460574 1 9295288344007243651
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
152.9
6.35
0.92
0.59
2.98
0.11
0
-0.14
0
-0.55
0
0.07
-0.01
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
286.373
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
95.1
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
3
2
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.65
10 0.15
11 0.15
15 0.15
16 0.5
2 -0.57
3 -0.15
4 -0.29
5 -0.15
6 0.14
7 -0.14
8 0.71
9 0.15
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
2012.05.21
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
3 1 2 8 anion
8
0
0
0
2
2
0
0
1
1