5284626
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
16
7
7
7
7
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
5
6
6
6
7
7
7
8
11
8
16
9
10
14
7
11
8
10
9
11
10
17
18
8
9
12
13
15
1
1
1
1
1
1
2
1
2
2
1
1
1
1
1
1
1
1
1
7
3
8
9
12
3
1
8
1
4
7
13
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
-0.1419
0.8487
-2.1761
1.6239
-1.56
3.111
-0.7444
0.1995
-0.4764
1.8506
-2.5349
-0.5883
-0.0148
1.1062
-3.577
0.741
3.9295
3.2631
-3.0386
1.3593
-0.5091
-0.8789
1.6793
0.9221
-0.3953
-1.2822
1.0303
0.4012
0.7119
-0.5049
-1.1831
2.3343
0.9745
-3.5668
0.3232
1.9187
-0.0522
-0.0141
-0.1273
0.1522
0.1712
-0.1215
-0.454
0.3592
-0.0673
0.0168
0.137
-1.5353
1.4307
0.1079
0.3726
0.8079
-0.1192
-0.2315
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0050A31200000003
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
30.1184
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.618
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 10151342731069043007
14325111 11 18410293601302447820
16945 1 18339079422676636872
18185500 45 18195801860745402475
193761 8 17617940231823020916
20871998 184 17984148337773333550
21040471 1 18410572915936729016
23235685 24 18409162229448982056
23552423 10 18122626050560532007
241688 4 16609414187545977203
2748010 2 18337111172335233662
5084963 1 18202845430874732649
528862 383 18188765037740792698
528886 8 18410287012759188977
7364860 26 17981603771355641078
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
205.32
3.19
2.52
0.63
0.69
2.32
0.01
-1.58
-0.01
0.02
-0.02
-0.03
0.07
-0.14
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
427.905
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
118.8
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
3
4
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.41
10 0.55
11 0.6
14 0.4
15 0.06
16 0.18
17 0.4
18 0.4
2 -0.5
3 -0.7
4 -0.7
5 -0.66
6 -0.85
7 0.31
8 0.48
9 0.44
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 2 donor
1 6 donor
3 3 5 11 cation
4 2 4 6 10 cation
5 3 5 7 9 11 rings
6 2 4 7 8 9 10 rings
11
2
0
2
0
0
0
0
1
7