6629
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
5
6
6
6
7
7
8
8
9
9
10
10
11
2
3
23
4
5
6
7
8
12
13
14
15
16
17
9
18
10
19
11
20
11
21
22
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
2
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
19
20
21
22
23
2.0297
1.6321
1.387
-0.0938
2.0388
1.7857
-0.8554
-0.7174
-2.2403
-2.1025
-2.8638
1.6953
3.1291
1.8248
2.8759
1.3623
1.4415
-0.4079
-0.1507
-2.834
-2.5888
-3.9424
2.5114
-0.9945
-1.4359
0.2921
0.1516
1.19
0.8249
1.1905
-1.0183
1.0593
-1.1493
-0.1104
0.9425
1.0702
2.251
0.885
1.8171
0.1483
2.1212
-1.8366
1.8694
-2.0585
-0.2119
-1.3478
-0.0818
1.2374
-0.2343
-0.1252
0.8483
-1.6289
0.4103
-0.559
0.5122
-0.4572
0.0784
1.8595
0.8454
0.678
-1.7252
-1.8192
-2.4201
0.7438
-0.9948
0.9257
-0.7984
0.1561
1.643
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000019E500000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
32.7187
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 17703502298525024915
12326174 3 16515682260519384864
12423570 1 9212629379018620468
12524768 44 17775009037126855717
12932764 1 18412550911712070201
15310529 11 17894920637233420397
15775835 57 18412553093302346561
16945 1 18268152144062134245
18185500 45 18337388339517794615
20645464 45 17346877853449424651
20653091 64 18260550000387514258
21040471 1 18129672876523011725
21922407 69 17822585991713297765
23235687 12 16660917897966947767
23552423 10 18333452053594019135
2748010 2 18131071575614844677
29004967 10 17022618675994409085
3248919 1 17603864541925806569
369184 2 18343576352583780609
5084963 1 18260552182130654261
7364860 26 18202846539445851846
8030462 33 18410014364050905039
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
214.64
3.76
1.49
1.12
0.97
0.04
-0.18
-0.14
0.07
0.04
0.26
-0.8
0.03
-0.41
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
439.714
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
125.5
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
5
4
6
2
3
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.28
10 -0.15
11 -0.15
18 0.15
19 0.15
2 -0.4
20 0.15
21 0.15
22 0.15
23 0.4
3 0.42
4 -0.14
7 -0.15
8 -0.15
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
2
3 3 5 6 hydrophobe
6 4 7 8 9 10 11 rings
11
0
0
0
0
0
0
0
1
1