6036
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
8
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
7
7
7
8
8
9
9
10
10
11
12
12
9
11
7
20
8
21
10
22
11
23
12
24
8
9
13
10
14
12
15
11
16
17
18
19
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
2
9
8
13
2
1
8
3
7
10
14
1
1
9
1
7
12
15
1
1
10
4
11
8
16
2
1
11
1
5
10
17
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
0.8173
0.3542
-2.058
-2.7815
-0.8271
3.4744
0.2831
-1.1482
1.2348
-1.5386
-0.4795
2.6692
0.5755
-1.2392
1.2226
-1.6969
-0.4761
2.7543
3.0648
0.2458
-2.9537
-2.9932
-0.4254
3.1069
0.9667
-1.6649
-1.9912
0.7905
2.584
0.6143
-1.3703
-0.9793
-0.211
0.3496
1.4188
-0.5074
-2.2817
-0.9039
0.0165
0.2205
1.6989
-0.6761
-1.3811
-0.8344
-1.6951
1.6458
3.3442
1.382
-0.2366
-1.2463
0.0968
0.4197
-0.5964
0.3595
0.1503
0.5197
0.4651
-0.1266
0.1511
0.0437
0.6823
1.6105
1.5391
-1.2041
1.2121
-1.0345
0.5697
-1.7397
0.3332
0.008
-0.1425
-0.1109
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000179400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
28.1627
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.97
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 18337970999028664689
13024252 1 17095235930214896034
16945 1 18335414621688252760
18185500 45 17045420631673071783
193761 8 17400077474715111345
20588541 1 18341618070655717019
20871998 184 18271527588640086127
21040471 1 18120373146860967936
23235685 24 18341045220713163561
23402539 116 18340756096790153927
23552423 10 18114746052693076378
2748010 2 18266738163276260541
369184 2 17822284678493624154
5084963 1 18128260179864015482
528886 8 18412258437018023187
6333449 129 18341887528466940264
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
211.74
3.57
2.14
0.78
2.08
0.4
-0.11
0.36
0.54
-0.99
-0.39
0.02
-0.14
0.2
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
422.564
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
123.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
4
2
6
5
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings
12
5
4
1
0
0
0
0
1
1