337916
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
15
8
8
7
7
7
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
4
4
4
5
5
5
6
6
6
7
7
8
8
9
9
2
7
8
9
10
7
10
17
8
10
18
9
19
20
11
12
13
14
15
16
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
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
0.9499
1.0054
-3.2166
-1.4692
-1.1711
3.2643
-0.1122
0.2282
2.5345
-2.0133
-0.0679
0.1091
0.6858
0.2744
2.4803
2.99
-2.118
-1.6062
3.3607
4.2129
-0.2386
-0.2477
0.2885
-1.1275
1.2257
0.6508
-1.4702
1.2204
-0.438
0.1367
-1.4901
-2.4701
2.1365
1.231
-0.3143
-1.4035
-1.9033
2.1383
0.4816
0.6746
-0.1577
-1.6572
-0.2013
0.1527
0.1489
0.0034
0.5306
0.5272
0.6181
0.0353
1.6233
0.1486
0.1447
1.62
1.7026
0.3839
0.0616
0.055
-0.9973
0.3752
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000527FC00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
15.127
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.558
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 17168142308432316954
11062470 55 18334855013172090249
12897270 3 16559029376451193552
14325111 11 18335699420880031744
15775835 57 18260548917818333313
16945 1 18201430389516747600
20201158 50 18202566172185549166
21040471 1 18335428915434508739
23235685 24 18411694383294962409
23552423 10 17971752422138144576
29004967 10 16988848262958138459
369184 2 18408038507169472074
5084963 1 18130221541504741136
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
182.96
4
1.31
0.91
0.3
0.1
0.32
-0.56
-0.06
-0.15
-0.24
0.32
0.06
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
345.182
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
113.4
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
1
6
4
2
5
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 0.7
10 0.69
17 0.37
18 0.37
19 0.36
2 -0.7
20 0.36
3 -0.57
4 -0.73
5 -0.73
6 -0.99
7 0.3
8 0.3
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
6 1 4 5 7 8 10 rings
10
0
0
0
0
0
0
0
1
2