40308
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
35
8
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
4
5
5
6
6
7
7
8
8
9
10
10
10
7
4
10
4
5
7
6
8
11
9
12
13
14
9
15
16
17
18
19
1
1
1
1
2
1
2
1
1
1
1
1
1
2
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
3.0401
0.4015
0.5196
-0.2008
-0.1131
-1.5536
1.9681
-1.4659
-2.1861
-0.4098
0.4357
-2.1764
2.2402
2.2704
-1.9584
-3.2394
-0.7785
-1.2175
0.2303
0.5668
-1.8345
0.5551
-0.6154
1.7947
-0.546
0.5
1.8639
0.6936
-2.9781
2.7149
-1.4112
-0.414
1.3529
2.829
0.7489
-2.9856
-3.076
-3.8593
-0.9169
0.1951
0.3469
0.1079
0.2527
-0.2252
0.7045
-0.0804
-0.3194
-0.0652
0.4354
-0.4245
1.2398
1.3202
-0.154
-0.5788
-1.0966
0.6681
0.0489
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00009D7400000005
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
32.2085
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12716758 59 18412267267929777900
16945 1 18338227288280312616
18185500 45 16826149937009218571
193761 8 17835234550336216217
20645476 183 18040720281359928742
20871998 22 17402617840533696082
21040471 1 18410562985866949704
23552423 10 17977945679116449941
23559900 14 12509439610405031599
241688 4 16393236990284772003
2748010 2 18410569552787406187
5084963 1 18131068255272919400
53812653 11 18268438012895857695
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
205.87
3.2
2.62
0.82
2.63
1.76
0.05
-0.71
0.9
-1.36
-0.03
0.37
-0.07
0.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
406.807
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
127.6
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
5
3
9
4
7
2
1
8
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.23
10 0.28
11 0.15
12 0.15
15 0.15
16 0.15
2 -0.36
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 0.37
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
2012.02.08
3
1 1 hydrophobe
1 2 acceptor
6 3 4 5 6 8 9 rings
10
0
0
0
0
0
0
0
1
1