137185
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
9
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
4
5
5
6
6
7
8
9
9
10
11
11
11
8
7
4
7
12
13
5
6
8
14
9
15
11
10
10
16
17
18
19
20
1
2
1
1
1
1
2
1
1
1
2
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
-2.8663
2.1408
1.5241
0.1118
-0.7335
-0.3639
2.5011
-2.0545
-1.6847
-2.53
3.9551
1.5941
1.8605
-0.3748
0.2853
-2.055
-3.5583
4.5528
4.0821
4.2958
1.7544
0.314
-0.0835
-0.255
0.8518
-1.5217
0.1924
0.6918
-1.6817
-0.5749
0.3124
0.7446
-0.9856
1.8443
-2.3916
-2.6677
-0.6991
0.5187
1.1347
-0.6256
-0.0756
-1.3586
0.9462
0.4999
0.4206
0.1606
-0.1885
0.0019
-0.258
-0.3374
0.189
1.6619
1.4717
0.6799
0.216
-0.5229
-0.6637
-0.7031
0.8973
0.6342
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000217E100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
19.3004
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
11206711 2 18340752819808929639
12138202 97 18060413612291472790
12716758 59 18343021086057995458
12897270 3 18342457083932454102
12932764 1 18272934959566262850
13024252 1 15574710322385351587
14325111 11 18410572864423475866
15775835 57 18260547788358186808
16945 1 18339633542541496003
19837323 101 18341338820572351027
20201158 50 17489873747621128070
20645464 45 17846492664335320715
20645477 56 18413109459134278080
20653085 51 18188224138323405704
21040471 1 18340758235567647379
23402539 116 18271513269245326308
23552423 10 18118116107076457306
23559900 14 18202561749376835538
29004967 10 16056885762078736098
305870 269 18042401344244284802
3248919 1 17603585261677553314
369184 2 18272090525840415826
5084963 1 17386276696583698682
6333449 129 18273494589224926185
77492 1 17822281401507384914
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
213.23
5.14
1.45
0.88
3.75
0.1
0.09
-1.04
0.61
-1.38
0.01
0.4
-0.01
-0.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
438.676
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
123.3
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
15
19
24
4
18
26
21
5
20
14
8
23
9
22
2
25
7
11
10
3
17
16
6
12
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.19
10 -0.15
11 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 0.2
4 -0.14
5 -0.15
6 -0.15
7 0.45
8 0.19
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
1 2 acceptor
6 4 5 6 8 9 10 rings
11
0
0
0
0
0
0
0
1
3