72
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
8
8
8
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
5
6
6
7
8
8
9
10
7
15
9
16
11
17
11
6
8
11
7
12
9
10
13
10
14
1
1
1
1
1
1
2
2
1
1
1
1
2
2
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
-2.202
-3.1994
3.0463
2.887
0.8998
0.0228
-1.3552
0.399
-1.8558
-0.9788
2.3364
0.3994
1.0458
-1.3559
-3.1157
-3.3599
4.0136
1.8803
-0.7136
-0.9893
1.2781
-0.054
1.0307
0.8134
-1.3559
-0.4886
-1.5733
0.1723
2.0508
-2.2288
-2.5926
1.5456
-1.6729
-0.8258
0.0009
0.0004
0.0021
-0.0003
-0.0012
-0.0006
0.0001
-0.001
0.0002
-0.0003
-0.0002
-0.0003
-0.0012
-0.0001
0.0014
0.0003
0.0033
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000004800000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
28.6331
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.508
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12032990 46 18336835302671133059
12897270 3 18410291414984505855
12932764 1 17561077042540958214
13380535 76 18194679268264006191
14325111 11 18410575067668014436
16945 1 18338797939104723367
193761 8 17906452121806557059
19973954 147 18410857668058070932
20871998 184 18129105700211345943
21040471 1 18338798914115034084
23402655 69 18196635334511613901
23552423 10 18333170557343035926
2748010 2 18339081488582254237
369184 2 18342455962840410370
5084963 1 18272652337590515546
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
202.9
4.24
1.7
0.58
1.19
0.16
0
0.25
0
-0.41
0
-0.01
-0.01
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
431.298
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
113.3
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 0.09
6 -0.15
7 0.08
8 -0.15
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings
11
0
0
0
0
0
0
0
1
12