76900
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
7
7
7
7
7
6
6
6
6
6
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
6
6
6
7
7
10
11
7
10
12
8
11
13
9
10
9
11
8
15
16
8
9
14
2
1
1
1
1
1
1
1
2
2
1
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
-2.9588
2.0914
-1.5627
1.6655
-0.7119
-0.1782
0.7416
-0.3094
0.4496
2.5738
-1.8009
2.6073
-2.3623
3.6645
0.7412
-1.0096
-1.0065
0.6372
0.7971
-1.571
-1.4457
2.7476
0.563
1.3874
-0.8929
-0.6322
-0.5842
1.5049
1.4237
-0.7667
3.1712
3.3244
-0.0001
0.0001
-0.0001
-0.0002
0.0001
-0.0001
0.0002
0
0.0001
-0.0002
0.0001
-0.0004
-0.0002
-0.0003
0.0002
0.0001
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00012C6400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
41.1832
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.878
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
16945 1 18266458900249775399
18185500 45 18339361971421662278
193761 8 17762055437120995943
21040471 1 17618221702652301412
23552423 10 18188496765736292286
23559900 14 17191228531719526822
241688 4 18410575041750466033
2748010 2 18411697664602438885
29004967 10 18336267937079517666
5084963 1 18201438013263266914
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
195.6
3.16
2.09
0.57
0.19
1.24
0
-1.29
0
0.3
0
-0.02
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
432.252
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
104.9
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
16
1 -0.57
10 0.44
11 0.84
12 0.4
13 0.37
14 0.06
15 0.4
16 0.4
2 -0.55
3 -0.54
4 -0.66
5 -0.66
6 -0.9
7 0.11
8 0.21
9 0.65
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
9
1 1 acceptor
1 2 donor
1 3 donor
1 5 donor
1 6 cation
1 6 donor
3 2 4 10 cation
5 2 4 7 9 10 rings
6 3 5 7 8 9 11 rings
11
0
0
0
0
0
0
0
1
26