82755
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
8
8
8
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
4
5
5
5
6
6
7
7
8
8
9
10
10
8
19
9
20
11
21
5
6
7
8
12
13
9
14
10
15
16
17
11
11
18
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
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
20
21
2.9152
-1.9346
-3.2137
0.8192
2.268
0.1061
0.1773
3.1803
-1.249
-1.1778
-1.8909
2.461
2.5266
0.5992
0.7223
4.2333
3.0101
-1.6654
3.0991
-2.8565
-3.4857
1.1206
2.0058
-0.3461
-0.3864
-0.405
0.8116
-1.5665
-0.1643
0.8294
-1.5486
-0.3506
0.3605
-1.3648
1.7355
-2.5059
-0.2073
-0.9103
-2.475
1.778
1.8328
-1.2502
0.9377
-0.2254
0.5207
-0.4645
-0.8173
-0.5096
-0.0891
0.3894
-0.1794
0.2412
0.1961
-1.5803
-1.2813
-0.802
-0.0483
0.0942
1.1722
0.5324
0.2453
0.0337
0.7543
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001434300000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
22.5727
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.376
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 18334860540731540803
12932764 1 18202285788368149166
14325111 11 18337111164014285438
15310529 11 15123519068559459991
16945 1 18335428984053849759
20645464 45 18273495667562495254
20871998 184 18270969071204048015
21028194 46 18342741784540302422
21040471 1 18190751838056412582
23211744 41 18273216365543967422
23552423 10 17536045697982395302
2748010 2 18118695309513356423
369184 2 18342734130776822550
5084963 1 18340222803242870646
53812653 166 18268149764365519593
6333449 129 18410853218371680165
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
208.77
4.39
1.62
0.81
1.56
0.17
0
0.59
1.04
-0.66
0.02
0.36
0.05
0.45
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
430.959
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
120.1
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
2
7
10
11
5
8
4
1
9
6
12
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.68
10 -0.15
11 0.08
14 0.15
15 0.15
18 0.15
19 0.4
2 -0.53
20 0.45
21 0.45
3 -0.53
4 -0.14
5 0.14
6 -0.15
7 -0.15
8 0.28
9 0.08
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
2012.02.08
5
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
6 4 6 7 9 10 11 rings
11
0
0
0
0
0
0
0
1
18