94187
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
35
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
5
6
7
7
8
8
8
9
9
9
10
10
10
5
6
8
6
9
7
10
6
7
11
12
13
14
15
16
17
18
19
20
21
22
23
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
1
6
7
11
3
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
-0.3679
1.1368
2.1288
-2.7064
-0.3039
1.0434
-1.4981
2.3329
2.0807
-3.8462
-0.4328
1.0814
-1.4786
-1.4731
2.4109
2.3009
3.2089
1.3842
1.8276
3.0758
-3.8674
-4.7415
-3.8518
-0.9756
1.3889
-0.7274
-0.3208
-0.5159
0.1518
0.3793
2.099
-1.9556
0.4763
-1.4808
0.3845
0.6537
1.2989
2.299
3.0546
1.5428
-2.6561
-1.8005
-2.4076
0.7486
-0.1087
1.3772
-1.8519
-0.3293
0.0746
0.1097
0.0704
0.3921
0.387
-0.0376
0.7877
0.3973
0.5688
1.4646
1.4485
-0.2106
1.0353
-0.5679
-0.3838
0.3198
1.8411
0.74
1.457
0.1701
-0.224
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00016FEB0000000D
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
26.6822
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.334
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 14568789175920946496
12932764 1 18259991461618700471
14325111 11 18411140268553421241
15775835 57 18200879594500518097
170605 34 18270126845186089716
18342897 96 17839468030833213428
20711978 78 18187348931352146438
20871998 22 18123469371927110290
21040471 1 17060057072837776423
21061003 4 17970325058761886002
23552423 10 18410850005667694275
29004967 10 18188482476469711026
5084963 1 18272930484120500731
528862 383 18409162233902062074
68250623 7 18340768268463953895
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
194.13
4.59
1.88
1.19
4.31
0.36
0.61
1.06
-1.25
-1.89
0.1
-0.02
-0.6
-0.79
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
338.486
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
131.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
13
22
1
19
14
11
15
6
20
23
7
16
17
12
21
4
18
9
8
10
3
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
10
1 -0.23
10 0.28
2 -0.56
3 -0.56
4 -0.56
5 0.23
6 0.56
7 0.28
8 0.28
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
10
1
0
1
0
0
0
0
1
1