444539
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
8
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
6
6
7
7
8
8
9
10
10
11
19
11
4
5
6
7
12
8
13
10
14
9
15
9
16
17
11
18
1
1
2
2
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
6
3
14
10
18
11
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
3.8091
3.4672
-0.7375
-1.191
-1.6501
0.6867
-2.5571
-3.0163
-3.4698
1.619
3.0396
-0.5263
-1.3155
0.9588
-2.9115
-3.727
-4.5336
1.4149
4.7661
1.0736
-1.1212
-0.2428
1.0706
-1.2813
-0.5303
1.3454
-1.0065
0.3069
0.3931
-0.0077
1.9121
-2.3112
-1.5586
2.3672
-1.8151
0.5208
1.4255
0.8609
-0.2822
0.237
0.0656
0.188
-0.1188
0.1284
0.1255
-0.1813
-0.0592
-0.0867
-0.0163
0.3589
-0.2175
0.3517
0.2266
-0.325
-0.1063
-0.3432
-0.2483
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006C87B00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
28.3274
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.353
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18413385427962947672
11062470 55 18410292527354609718
12932764 1 17561075943029479822
13024252 1 15864072070601356649
14144814 61 18408604751420825154
14325111 11 18410575076257780144
15669948 3 18271801371383299142
15775835 57 18335706022229058296
18186145 218 17894629240760956070
190213 19 17676488354039121422
20201158 50 17989208131254322599
20279233 1 16774075163805536246
20871998 184 18130230470826645879
23402539 116 18201146694722453125
23463225 33 18337107861195289474
23559900 14 18272646827817316328
3248919 1 17418100883992029762
57096353 35 18337390551462979734
6333449 129 18343863316618333845
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
214.64
6.66
1.36
0.62
4.33
0.03
0
0.32
-0.28
-0.45
0.01
-0.03
0
-0.28
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
446.411
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
122.1
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.65
10 -0.14
11 0.71
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.57
3 0.03
4 -0.15
5 -0.15
6 -0.18
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
4
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
6 3 4 5 7 8 9 rings
11
0
0
0
1
1
0
0
1
1