204
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
8
8
7
7
7
7
6
6
6
6
1
1
1
1
1
1
1
2
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
9
10
11
8
10
13
8
11
14
9
10
15
11
16
17
9
12
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
4
5
9
12
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
0.0265
-3.4262
2.77
-1.1874
1.0614
-1.9378
3.2651
-0.0389
-0.6093
-2.3167
2.3933
0.2518
-1.1851
0.8597
-2.555
2.9351
4.265
-2.0993
0.9195
-0.4036
1.0662
0.6471
-0.8619
0.8679
0.2034
-1.0745
0.4261
0.3091
0.0411
2.0303
1.2189
-1.5576
1.454
0.7077
-0.2487
-0.1674
0.9314
0.4956
-0.2505
-0.3284
-0.9147
0.5448
-0.0456
-0.0192
0.0026
1.5868
0.8129
-1.0647
-0.7311
-1.6741
-0.8544
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000000CC00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
18.9298
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.747
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12716758 59 18202001066185036042
12932764 1 18339081596141247824
14325111 11 18409448089618781561
14993402 34 18334013916794166276
15310529 11 17458340866300926840
15775835 57 18187087269107194460
16945 1 17917713500091517681
20645476 183 18187375375608479238
20653085 51 18261122901585117876
21040471 1 18413668019462129379
23235685 24 18411979148301043733
23552423 10 17974285731272506492
2748010 2 18055340594885675761
369184 2 17632573876842579562
528862 383 18116985594443746059
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
188.84
4.72
1.39
0.76
1.06
0.67
-0.03
-1.65
0.54
-0.31
0.12
0.37
-0.04
-0.35
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
388.604
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
108.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
6
3
2
5
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.57
10 0.69
11 0.69
13 0.37
14 0.37
15 0.37
16 0.37
17 0.37
2 -0.57
3 -0.57
4 -0.73
5 -0.73
6 -0.49
7 -0.8
8 0.66
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
5 4 6 8 9 10 rings
11
1
0
1
0
0
0
0
1
15