10326
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
6
6
7
7
8
8
9
2
3
10
11
4
12
13
5
14
15
5
6
7
8
16
9
17
9
18
19
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
-2.4508
-1.6324
-1.6324
-0.2377
-0.2378
0.9477
0.9476
2.1479
2.1478
-2.5736
-3.4547
-1.8083
-1.853
-1.8532
-1.8083
0.9506
0.9505
3.0924
3.0922
0
-1.2328
1.2328
-0.7
0.6999
-1.4143
1.4142
-0.702
0.7021
-0.0001
0
-2.0732
-1.5274
1.5275
2.0731
-2.4989
2.4988
-1.2383
1.2386
-0.2738
0.1386
0.1385
0.0424
0.0424
0.004
0.0039
-0.0481
-0.0478
-1.366
0.1622
-0.5386
1.1697
1.1695
-0.5388
0.0153
0.0153
-0.0827
-0.0823
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000285600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
22.1911
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.232
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 17392185622537686221
12897270 3 18411136973796501559
16945 1 18410575084678903187
18185500 45 18338516322452179218
21040471 1 18266458883212357000
23402655 69 18268412565695099717
23552423 10 18333453157353134918
241688 4 18049725118176896224
2748010 2 17834397104490342582
29004967 10 18409171025541796586
369184 2 18410289211671518755
5084963 1 18272653467092970392
528886 8 18410851066392461873
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
185.22
3.11
1.62
0.63
0.21
0
0
0
-0.15
-0.08
0.05
0.03
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
398.694
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
96.4
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
12
16 0.15
17 0.15
18 0.15
19 0.15
2 0.14
3 0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 1 2 3 4 5 rings
6 4 5 6 7 8 9 rings
9
0
0
0
0
0
0
0
1
1