5280673
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
8
8
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
2
3
4
5
6
6
6
7
7
7
8
9
9
12
12
13
10
19
11
20
10
11
13
8
15
16
8
9
10
11
12
14
13
17
18
1
1
1
1
2
2
2
1
1
1
2
1
1
1
2
1
1
1
1
7
9
10
8
6
11
1
1
9
7
14
12
13
17
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
-1.1694
2.8143
-1.4373
3.0356
-3.7611
1.913
0.131
1.4344
-0.3097
-0.9054
2.503
-1.586
-2.6626
0.449
1.2736
2.9119
-1.8556
-2.6373
-1.8425
3.5158
-1.609
0.9465
-1.6384
0.9651
0.8942
-1.7888
-0.1415
-0.5091
1.2487
-1.2049
0.5367
1.6555
0.6452
2.0264
-2.5718
-1.9513
2.7042
-0.1467
-2.3225
1.6322
-1.2582
1.2338
1.0151
-1.0314
0.348
0.1409
-0.0183
0.0357
-0.1306
0.0061
-0.0203
-0.187
-0.1338
-0.1453
0.1874
0.1741
-0.2042
-0.8791
-1.284
1.2318
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005093A100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
60.4032
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.783
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12491281 212 18131358479456532905
12932764 1 17987805240643758274
13380535 21 18410023129989686530
13380535 76 18408884018837359466
13538477 17 17894914061358856896
13764800 53 18336554901066650217
14325111 11 18337391526642289861
15775835 57 18341896264172132753
16945 1 18408039632477517661
18186145 218 17774720866301704217
20525323 117 18266447883769502458
20653085 51 16056889004816026521
20871998 184 18270407208161877303
21028194 46 18268709420137034061
21040471 1 18338232670127580988
21501502 16 18411693283809987662
23552423 10 18260545602357080582
2748010 2 18409456868648291007
449060 62 18338242552989896817
5084963 1 18120374259157420209
6333449 129 18200584903824723389
7364860 26 18200027327297700790
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
233.21
4.67
1.87
0.91
0.3
0.49
-0.02
-1.76
0.33
0.26
-0.04
-0.23
0.09
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
473.46
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
133.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
3
5
6
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.65
10 0.71
11 0.71
12 -0.14
13 0.5
14 0.15
15 0.4
16 0.4
17 0.15
18 0.06
19 0.5
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.9
7 0.01
8 0.11
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 1 3 10 anion
3 2 4 11 anion
13
0
0
0
2
2
0
0
1
5