586
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
8
8
7
7
7
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
6
6
6
7
7
7
9
18
9
6
7
8
8
15
16
8
17
9
10
11
12
13
14
1
1
2
1
1
1
1
1
1
2
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
2.9551
1.4662
-0.5505
-2.6825
-1.3674
0.7512
-0.7951
-1.5112
1.7341
1.123
0.6771
0.0646
-0.9812
-1.6514
-2.8698
-3.4214
-2.2162
3.5857
-0.4391
0.0437
0.5168
0.0107
-1.7387
0.1847
1.9372
-0.4512
-0.0641
0.9982
-0.7169
2.555
2.1203
2.286
0.992
-0.6339
-2.2151
-0.6055
-0.297
1.3508
-0.3703
0.5093
-0.2336
-0.9467
-0.1268
-0.0468
0.1611
-1.5789
-1.564
-0.4092
0.9368
-0.7133
0.6751
0.7699
0.0899
0.4359
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000024A00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
19.6128
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.552
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
16714656 1 18409452466174593031
18185500 45 18040994089456077451
20653091 64 17901952168622063337
21040471 1 17977094665553849460
23552333 60 17312816082890989472
29004967 10 15719389550998692300
5084963 1 17917424306958420708
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
158.53
3.34
1.42
0.91
0.9
0.33
0.13
-0.74
0.38
-0.79
-0.13
0.28
0.02
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
298.877
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
97.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
13
3
15
6
7
5
9
14
8
12
11
10
4
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.65
15 0.4
16 0.4
17 0.4
18 0.5
2 -0.57
3 -0.79
4 -0.85
5 -0.85
6 0.43
7 0.37
8 0.55
9 0.66
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 4 donor
1 5 donor
3 1 2 9 anion
4 3 4 5 8 cation
9
0
0
0
0
0
0
0
1
1