51038521
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
8
8
8
7
6
6
6
6
1
1
1
1
1
1
1
6
13
7
13
10
2
11
2
1
1
2
2
3
4
5
5
5
6
6
6
7
7
7
8
15
9
16
8
9
6
13
14
7
8
10
9
11
12
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
6
5
7
8
10
3
1
7
6
9
11
12
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
-0.6469
2.5787
-2.5454
1.9764
-1.6249
-0.6784
0.5827
-1.4051
1.7627
-0.4499
0.8944
0.3834
-2.4271
-1.1909
-1.1231
3.3545
-1.7142
-0.2103
-0.6641
-0.2454
1.7661
0.671
0.9058
-0.6067
0.0978
0.6185
1.9567
0.6501
1.6503
2.6498
-2.5368
-0.7375
-0.2077
1.0162
0.4542
-1.1778
-0.1636
-0.3754
0.4656
0.0135
-0.0249
-1.4457
0.4241
1.5138
-0.7823
-0.4281
0.0346
0.729
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
030AC93900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
6.475
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.713
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
15310529 11 17167862001686678502
16714656 1 18409175432341759471
18185500 45 18046625886818951398
20645464 45 17989480814659643354
20711978 78 16414932845929504318
21040471 1 18121499050978680653
23552423 10 17968944080504675522
24536 1 17775287166292439720
29004967 10 17489871548529242264
369184 2 15482952756816080923
5084963 1 18059027119565234119
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
156.76
3.23
1.41
0.86
0.67
0.11
-0.05
-0.41
0.42
-0.8
-0.06
0.45
-0.03
0.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
299.553
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
95.4
Conformer
RMSD
7
2010.09.21
0.6
Diverse Conformer
ID List
6
2012.02.08
1
19
21
7
22
11
2
13
6
9
17
8
15
18
20
4
12
10
5
3
16
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66
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
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion
9
2
0
2
0
0
0
4
1
1