6755
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
8
8
8
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
2
3
4
4
4
5
5
6
7
8
8
9
9
10
10
12
12
13
6
19
7
11
5
6
8
7
9
10
11
12
14
13
15
11
16
13
17
18
1
1
2
2
1
1
2
1
2
2
1
1
1
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
-0.1801
-1.3328
-3.2848
0.6399
0.3752
-0.4672
-1.0229
1.9821
1.4123
-1.7535
-2.1245
3.0206
2.7358
2.2415
1.2072
-2.5652
4.0529
3.5449
-1.0146
2.9971
-2.3574
-0.5381
0.6692
-0.7094
1.6425
-1.1766
1.0815
-1.6496
1.269
-0.1568
0.1457
-1.217
2.1378
-2.7165
1.9884
0.4838
-1.9415
3.4966
0.0202
0.0059
-0.0012
-0.005
0.0005
-0.0088
0.0021
-0.0067
0.0042
-0.0075
-0.0029
-0.0032
0.0023
-0.0115
0.0084
-0.0005
-0.0048
0.005
0.0229
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001A6300000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
31.543
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.401
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10967382 1 18338797934830835590
11206711 2 18265054626348473564
12032990 46 18410019840007976963
12382932 28 18339637949045910674
12524768 44 18342462542677813798
13380535 76 17689428287533294509
16945 1 18410575054904321418
17844478 74 17968105217757294595
193761 8 17618222153370744355
19973954 147 18194966244935554452
20510252 161 18271523079182972912
20588541 1 18411984688650645490
20871998 184 18201154343331278439
21501502 16 18267026059550721664
2334 1 18050286165517931298
23402539 116 18271230660524090415
23463225 33 18409167709937820170
23552423 10 18260551168676608494
23559900 14 18271245994633483942
241688 4 18410573959397647385
2748010 2 18338516322563014077
2897 32 18264209101980611862
5084963 1 18058444296872091274
528886 8 18339637944729954634
66348 1 18339361967189849050
7364860 26 17981327007994977449
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
249.93
3.96
2.45
0.59
0.45
0.71
0
-0.83
0
-0.5
0.01
0.04
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
551.448
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
132.8
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
19
1 -0.53
10 -0.14
11 0.56
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.57
3 -0.57
4 0.03
5 0.09
6 0.05
7 0.48
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 1 donor
1 2 acceptor
1 3 acceptor
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings
13
0
0
0
0
0
0
0
1
3