2244
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
8
8
8
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
6
6
7
7
8
8
9
9
10
12
13
13
13
5
12
11
21
11
12
6
7
8
11
9
14
10
15
10
16
17
13
18
19
20
1
1
1
1
2
2
1
2
2
1
1
1
1
1
2
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
19
20
21
1.2333
-0.6952
0.7958
1.7813
-0.0857
-0.7927
-0.7288
-2.1426
-2.0787
-2.7855
-0.1409
2.1094
3.5305
-0.1851
-2.7247
-2.5797
-3.8374
3.729
4.2045
3.7105
-0.2555
0.554
-2.7148
-2.1843
0.8105
0.6088
-0.5515
1.8464
-0.4741
1.9238
0.7636
-1.8536
0.6715
0.5996
2.7545
-1.3605
2.8872
0.8238
1.4184
0.6969
-0.3659
-3.5916
0.7792
-0.7502
0.8685
-1.4821
0.4403
0.1244
0.4133
-0.2184
0.0706
-0.2453
0.1477
-0.3113
0.1635
0.6593
-0.4564
0.0506
-0.509
0.8593
-0.6924
0.6426
-0.7337
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000008C400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
39.5952
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.432
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 18265615372930943622
100427 49 16967750034970055351
12138202 97 18271247217817981012
12423570 1 16692715976000295083
12524768 44 16753525617747228747
12716758 59 18341332292274886536
13024252 1 17968377969333732145
14181834 199 17830728755827362645
14614273 12 18262232214645093005
15207287 21 17703787037639964108
15775835 57 18340488876329928641
16945 1 18271533103414939405
193761 8 17907860604865584321
20645476 183 17677348215414174190
20871998 184 18198632231250704846
21040471 1 18411412921197846465
21501502 16 18123463883164380929
23402539 116 18271795865171824860
23419403 2 13539898140662769886
23552423 10 18048876295495619569
23559900 14 18272369794190581304
241688 4 16179044415907240795
257057 1 17478316999871287486
2748010 2 18339085878070479087
305870 269 18263645056784260212
528862 383 18117272558388284091
53812653 8 18410289211719108569
7364860 26 17910392788380644719
81228 2 18050568744116491203
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
244.06
3.86
2.45
0.89
1.95
1.58
0.15
-1.85
0.38
-0.61
-0.02
0.29
0.01
-0.33
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
513.037
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
136
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
11
10
3
15
17
13
5
16
7
14
9
8
4
18
6
12
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.23
10 -0.15
11 0.63
12 0.66
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.65
21 0.5
3 -0.57
4 -0.57
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15
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
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 11 anion
6 5 6 7 8 9 10 rings
13
0
0
0
0
0
0
0
1
1