236
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
8
8
7
7
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
3
4
4
4
5
5
5
6
6
6
7
7
7
8
17
8
9
6
13
14
9
15
16
7
8
10
9
11
12
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
6
4
7
8
10
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
0.6999
2.0189
-2.1454
1.7805
-2.1032
0.699
-0.5175
1.2275
-1.6597
0.4822
-0.8691
-0.2732
2.0355
2.6134
-1.7155
-2.866
1.0342
-1.5909
-0.9167
-0.6099
1.6835
0.1565
0.7437
1.0666
-0.6457
0.1129
0.8128
2.0889
0.9867
1.6193
1.4403
0.7905
-0.437
-2.4881
0.8957
-0.8203
-1.0603
0.0853
1.1081
0.3906
-0.4797
0.074
-0.1934
1.4611
-0.2946
-1.5466
-0.8994
0.6199
1.799
1.417
0.6824
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000000EC00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
11.1714
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.581
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
137420 1 13869430232181661528
18185500 45 18048307847535900314
21040471 1 18118682368671450160
21922407 69 17417519323976970017
23552333 60 18128798885085369927
23552423 10 18410004429770547813
24536 1 17345736521872819589
29004967 10 18186807958614600921
5084963 1 18197197338643606816
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
157.65
2.82
1.47
0.98
0.75
0.12
-0.03
-0.23
0.26
-0.78
-0.1
0.3
-0.18
-0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
301.291
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
96.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
5
25
16
17
1
18
23
4
19
24
22
9
13
7
6
15
20
10
11
12
8
3
14
21
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.65
13 0.36
14 0.36
15 0.37
16 0.37
17 0.5
2 -0.57
3 -0.57
4 -0.99
5 -0.8
6 0.33
7 0.06
8 0.66
9 0.57
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
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 1 2 8 anion
9
1
0
1
0
0
0
0
1
2