361609
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
-1
4
1
1
1
2
3
4
5
5
5
5
6
6
6
7
7
7
8
9
9
9
10
11
12
13
14
14
15
11
13
4
4
12
6
8
16
17
9
18
19
8
10
11
12
10
20
21
13
14
15
22
15
23
24
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
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
20
21
22
23
24
-2.4111
3.7408
2.9294
2.772
0.3672
-0.9683
-0.908
0.3438
-2.2764
-2.1779
-1.0713
1.4507
-3.0742
0.005
1.2782
1.1259
0.5347
-0.9803
-0.9806
-2.419
-3.1362
-4.152
-0.1209
2.134
-1.7709
-0.6351
1.4033
0.1604
1.9885
2.613
-0.1262
0.4873
1.9566
0.4732
-1.4895
-0.3645
-0.569
-2.3653
-1.7617
2.4412
2.2892
3.6866
2.5182
2.2564
2.3171
-0.6376
-3.4397
-2.4347
0.0142
0.0014
-0.0764
-0.0251
-0.1275
0.3949
-0.0321
-0.0301
-0.1531
-0.0794
0.0234
0.0035
-0.0499
0.0754
0.0607
0.5146
-1.1675
0.1738
1.4902
-1.1979
0.4215
-0.0672
0.118
0.0927
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0005848900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
44.9162
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.831
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
108231 29 18341613779809484065
10967382 1 17978228588480375073
11132069 177 18412537721693314144
11206711 2 18409727378657527621
12382932 28 18339644447246981441
12423570 1 11823155822228056201
13140716 1 18194123151413798547
13380535 21 18124325908205561230
13380535 76 18195240014466772431
13897977 150 18194116318084056413
14614273 12 18188202088030016669
16945 1 17762056536701098055
193761 8 18050568434942389355
20510252 161 18342739628440534832
21501502 16 18194397779954247579
22802520 49 17985845734571011366
2334 1 18410575097590308748
23402539 116 18343009012831151590
23419403 2 15540577233641745515
23463225 33 18335136466958833578
23559900 14 18271807862186347414
2748010 2 18266744575852350671
2897 32 18408887321508863629
353137 74 18337105670508546673
43471831 8 18262796259657003714
528886 8 18411131411914177459
53812653 166 18342453708067112665
7364860 26 17837771132151404710
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
286.1
4.35
2.77
0.61
2.28
0.37
0.01
0.22
-0.12
-0.75
0.14
-0.06
0.03
-0.07
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
643.587
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
152.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.28
10 -0.18
11 0.14
12 0.13
13 -0.01
14 -0.15
15 -0.15
2 -0.52
22 0.15
23 0.15
24 0.15
3 -0.52
4 0.91
5 0.14
8 -0.14
9 0.18
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
5 1 7 10 11 13 rings
6 5 6 7 8 9 10 rings
6 7 8 11 12 14 15 rings
15
0
0
0
0
0
0
0
1
1