353965
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
35
16
8
8
7
6
6
6
6
6
6
1
1
1
1
1
1
1
2
2
3
3
4
5
5
6
6
6
7
7
9
9
9
10
11
10
11
6
8
8
7
11
9
12
13
8
10
14
15
16
17
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
-3.3015
-2.8999
1.698
1.5423
-0.902
3.1155
-0.4379
1.0306
3.6876
-1.3178
-2.2149
3.456
3.4547
4.781
3.3456
3.3469
-1.1494
-2.1909
0.9536
-0.3803
1.9165
-0.687
-0.301
0.5884
0.8076
-1.7025
1.6156
-0.6199
0.2354
0.2349
-1.6786
-2.2586
-2.2582
2.6833
-0.0001
0.0001
-0.0006
-0.0001
-0.0002
0.0004
-0.0003
-0.0007
0.0005
0.0008
0.0003
-0.8925
0.8941
0.0013
0.8796
-0.8794
0.0012
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000566AD00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
8.0984
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11769659 78 18410571820604160399
12032990 46 18336549416868283571
12932764 1 17417248887040044069
14325111 11 18410855473039658304
14965852 173 18411700980512350641
16945 1 18338797801929741349
18186145 218 11747225606624525502
18342897 69 18411983550668870035
20201158 50 18270680861665505814
20281407 28 18411422799802007802
20281475 54 18409733954257816574
20645477 70 18265042725400895095
20711985 365 18411136961354802183
20871998 184 18202845461145459703
20871998 22 18339361975716571147
21501502 16 18338805605769293189
21501925 9 18339913934954164122
22485316 2 18335980874872633162
23402539 116 18130216053006515933
23552423 10 18260548978058742605
23559900 14 18268985398399540314
2748010 2 18338508754994233757
5493415 88 18413103965944595778
7364860 26 18268992162488124536
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
219.45
6.16
2.23
0.61
2.86
0.47
0
3.87
0
-0.81
0
-0.09
0.03
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
419.512
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
137.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
11
6
13
5
7
9
14
15
8
10
12
16
2
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
11
1 -0.06
10 -0.11
11 0.44
17 0.15
2 -0.08
3 -0.43
4 -0.57
5 -0.57
6 0.28
7 0.14
8 0.81
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
5 2 5 7 10 11 rings
11
0
0
0
0
0
0
0
1
1