587
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
15
8
8
8
8
8
7
7
7
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
7
7
7
8
9
9
9
10
10
10
12
12
12
3
4
6
8
13
23
21
22
13
10
11
12
11
11
19
20
13
14
15
16
17
18
1
1
2
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
8
-1
1
11
7
9
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
2.4197
-3.2859
3.3269
2.7777
-2.5087
2.8177
-1.1216
0.8758
0.8215
-1.8898
0.2275
-1.8805
-2.5803
-1.2451
-2.656
-1.4145
-1.9304
-2.9102
0.3239
1.7947
4.2994
3.6625
-3.7245
0.5169
1.9333
-0.4408
1.9763
0.5838
0.4157
-1.0411
0.2287
-1.983
0.0904
-0.888
-2.2673
0.875
0.7757
-0.2653
-3.1103
-2.4877
-2.1904
-2.8462
-1.9591
-0.445
2.3597
2.4272
-0.0714
0.3084
0.878
0.548
-1.3417
-1.5207
0.4153
0.2887
-0.5281
0.9316
0.0635
0.1824
-0.1541
1.4931
1.6309
0.7031
-0.889
0.5481
-0.7105
-0.8125
0.7499
0.3678
-0.4168
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000024B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
-9.5081
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.774
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10149128 76 18411416189710241129
12932764 1 18263656202387800474
13380535 76 18411695457237590715
15775835 57 18260271866884946640
18186145 218 17988657306278362584
18511873 20 18041273258473239442
20653085 51 18060142024593305653
20671657 1 18337392617263283250
20711983 171 18113626706874724694
21028194 46 18407758140194064387
21524375 3 18261670360002757859
23557571 272 18124882518913841348
2748010 2 18199191856994254688
3248919 1 17489315208593708674
74978 22 18411702097351521218
81228 2 18044944716666382515
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
227.09
5.47
2.08
1.03
1.59
0.44
0.26
-2.58
0.03
-0.99
-0.09
0.2
-0.12
0.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
423.777
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
142.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
50
17
49
14
18
29
32
36
41
34
20
52
21
28
26
15
24
45
8
38
43
51
44
22
11
5
4
37
31
7
46
42
39
6
12
3
40
35
2
27
23
53
13
47
9
19
30
25
33
16
48
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 1.56
10 0.43
11 0.55
12 0.37
13 0.66
19 0.4
2 -0.65
20 0.4
21 0.5
22 0.5
23 0.5
3 -0.77
4 -0.77
5 -0.57
6 -0.7
7 -0.79
8 -0.77
9 -0.85
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
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
3 2 5 13 anion
4 1 3 4 6 anion
4 7 8 9 11 cation
13
0
0
0
1
0
1
0
1
3