5961
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
7
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
4
5
5
5
6
6
6
6
7
7
8
8
8
9
20
9
10
7
16
17
10
18
19
7
8
11
12
9
13
10
14
15
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
4
6
9
13
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
-2.1389
-2.6773
2.9039
-1.4789
3.2441
0.1338
-1.3424
1.0032
-2.1158
2.4683
0.1904
0.5783
-1.8319
0.95
0.6339
-1.136
-2.4648
2.856
4.2414
-2.645
1.637
0.2475
0.2551
-1.8922
0.1932
-0.2355
-0.6086
-0.1458
0.4356
0.1136
0.7236
-0.9764
-0.7041
-1.0821
0.6568
-1.8186
-2.142
0.078
0.3697
2.3081
0.5099
-1.1973
1.0351
-0.0291
-1.2385
0.8758
0.659
-0.3839
-0.1257
-0.1051
1.4071
1.5545
1.6355
-0.9509
-1.0331
-0.9858
-0.0988
-2.1693
-1.1781
0.0041
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000174900000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
9.9844
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.58
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12716758 59 18342740702008311338
12897270 3 16702301217734052424
12932741 1 17917999407764667114
12932764 1 18334583489935194138
14390081 3 18342735200139270448
15775835 57 17458065962502918541
19837323 101 18270688567211238441
19973954 147 18341617082840028544
20653085 51 18189068537351904184
3248919 1 18408040706409031318
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
178.23
4.89
1.19
1.08
2.71
0.25
0.05
-1.17
0.84
-0.99
-0.03
0.21
-0.1
-0.24
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
337.458
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
109.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
37
42
38
46
41
13
35
3
25
34
30
45
22
4
39
11
14
31
10
8
20
33
43
44
26
1
7
32
40
28
24
36
23
17
19
9
29
5
15
27
18
6
21
16
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.65
10 0.57
16 0.36
17 0.36
18 0.37
19 0.37
2 -0.57
20 0.5
3 -0.57
4 -0.99
5 -0.8
7 0.33
8 0.06
9 0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 1 2 9 anion
10
1
1
0
0
0
0
0
1
2