7929
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
4
4
5
5
6
7
7
7
8
8
8
3
4
7
3
5
8
9
6
10
6
11
12
13
14
15
16
17
18
2
1
1
1
2
1
1
2
1
1
1
1
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
-1.2079
1.2081
0.0003
-1.2082
1.2079
-0.0003
-2.4997
2.4998
0.0004
-2.1426
2.1422
-0.0004
-3.2905
-2.8097
-2.4088
2.4107
3.2925
2.8061
-0.3369
-0.3365
-1.0341
1.058
1.0583
1.7555
-1.0822
-1.082
-2.1217
1.6128
1.6135
2.8417
-0.5045
-1.2975
-2.0276
-2.0252
-0.5025
-1.3014
0.0004
-0.0006
0
0.0004
-0.0004
0
-0.0004
0.0005
0.0037
0.0025
0.0016
0.0011
-0.491
1.027
-0.5459
-0.5492
-0.4849
1.0282
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001EF900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
18.3641
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
5.074
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 18340472409746893970
14128692 85 18411144644787511742
18185500 45 18410012126125121195
21040471 1 17041479990573336805
23552423 10 18260272906356638158
241688 4 18409166580203373992
2748010 2 18410851066382048828
29004967 10 18263645241488758283
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
164.64
2.91
1.74
0.62
0
0.51
0
-1.43
0
0
0
0
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
336.122
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
91.4
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
12
1 -0.14
10 0.15
11 0.15
12 0.15
2 -0.14
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
1
6 1 2 3 4 5 6 rings
8
0
0
0
0
0
0
0
1
1