5460407
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
8
8
8
8
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
6
6
7
7
8
8
6
14
7
15
8
16
9
17
9
7
8
10
9
11
12
13
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
6
1
8
7
10
2
1
7
2
9
6
11
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
-1.1273
0.7376
-2.8592
1.4754
2.1119
-0.9026
0.5861
-1.4947
1.4728
-1.4758
0.9465
-1.4185
-0.9773
-0.7738
1.6552
-3.3353
2.0452
-1.3404
1.7974
0.1101
-1.6077
0.3655
0.06
0.3855
0.4825
-0.2529
0.561
0.084
1.5635
-0.0152
-1.5963
2.016
0.5433
-2.0132
-0.8018
-0.6861
0.7984
0.1521
1.0724
-0.6426
-0.8211
0.6978
0.2309
-1.4328
-1.8106
0.8501
1.524
-1.6707
-0.9229
0.0697
0.84
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005351B700000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
9.7829
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.754
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
18185500 45 18340480183342235463
20711978 78 17822297919714195807
21040471 1 17774739613875733445
21922407 69 18195530513280450785
23552333 60 17902780100788387335
23552449 11 17458634448932973841
24536 1 17988646358132451213
29004967 10 17968093097085369680
5084963 1 17630634265617483869
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
155.87
2.86
1.35
1.05
1.16
0.04
0.03
0.16
1.17
-0.41
-0.29
0.04
-0.09
-0.24
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
294.862
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
95.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
2
17
1
8
9
18
15
5
7
14
6
10
3
11
16
13
4
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.68
14 0.4
15 0.4
16 0.4
17 0.5
2 -0.68
3 -0.68
4 -0.65
5 -0.57
6 0.28
7 0.34
8 0.28
9 0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 9 anion
9
2
2
0
0
0
0
0
1
1