3637
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
7
7
7
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
5
5
6
6
8
8
9
9
10
10
11
12
4
7
18
3
7
11
19
20
6
7
8
9
11
10
13
12
14
12
16
15
17
1
1
1
1
2
2
1
1
1
1
2
2
1
1
1
1
1
2
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
-2.0284
-1.8602
-1.1314
-3.3691
0.1632
0.9153
-1.2214
0.8209
2.3181
2.2146
0.2166
2.9617
0.2799
2.9166
0.7245
2.718
4.0465
-1.7078
-3.6829
-3.8783
1.3622
-0.9899
-2.1363
1.318
0.3234
-0.8599
0.2002
1.5649
-0.7907
1.6229
-2.0621
0.4473
2.5067
-1.6982
-3.0205
2.5854
0.4946
2.126
2.259
1.0527
0.1084
0.0544
0.0107
-0.1826
0.0296
-0.0149
0.063
0.0386
-0.0493
0.0041
-0.0224
-0.0397
0.0644
-0.084
-0.056
0.0097
-0.067
0.6925
-0.4161
0.6596
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000E3500000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
43.6207
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
32.015
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 18337952264434041023
10967382 1 18338798896977434376
11206711 2 18195531612807870758
12423570 1 16525230659686048070
13380535 76 18411415094498900815
14325111 11 18410575101864326433
15775835 57 18261116266018836204
16945 1 18122626325528064130
193761 8 18266741461979844970
19973954 147 18266179624481014596
21040471 1 18410856598642732816
21501502 16 18337387257375894580
2334 1 18338800120969182768
23402655 69 18269825442268241685
23552423 10 18045219598957619998
23559900 14 18271536347360284732
241688 4 16826436913728415322
25 1 18265331716300874181
2748010 2 18411425033111096702
5084963 1 18057892526834560018
528886 8 18411132507220547688
53812653 166 18413385419457162456
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
227.03
3.95
2.21
0.59
0.8
0.55
0
-1.68
-0.14
0.48
-0.01
-0.05
-0.01
0.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
493.862
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
122.7
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
18
1 -0.51
10 -0.15
11 0.16
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.36
2 -0.31
20 0.36
3 -0.31
4 -0.71
7 0.41
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 donor
1 3 acceptor
1 4 donor
3 1 2 7 cation
6 2 3 5 6 7 11 rings
6 5 6 8 9 10 12 rings
12
0
0
0
0
0
0
0
1
3