185698
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
8
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
7
7
7
8
8
9
9
10
10
11
12
12
9
11
7
20
8
21
10
22
11
23
12
24
8
9
13
10
14
12
15
11
16
17
18
19
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
2
8
9
13
1
1
8
3
7
10
14
1
1
9
1
7
12
15
1
1
10
4
8
11
16
1
1
11
1
10
5
17
2
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
24
-0.805
-0.2357
2.4601
1.8104
0.2788
-3.4086
0.0497
1.3667
-1.0963
1.5975
0.3828
-2.4005
0.146
1.3569
-1.2702
2.4969
0.5136
-2.2996
-2.7222
-0.9293
2.3988
2.6563
-0.1811
-4.2271
1.0754
-2.4061
-1.4416
0.7174
1.9996
0.2694
-1.1927
-0.6081
-0.2023
0.793
1.6886
-0.6925
-1.4299
-0.5756
-0.0683
1.2328
2.6278
-0.795
-1.6471
-2.8742
-1.6127
0.2603
2.8534
-0.0585
0.4113
-0.6093
-0.0575
1.5472
-1.4869
0.2108
0.0815
-0.4324
-0.161
0.1365
-0.1017
0.4615
1.1484
-1.5281
-1.2371
-0.3102
0.4479
1.5471
0.0357
-0.115
0.8974
1.6905
-1.555
0.6209
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0002D56200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
28.4674
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.958
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18410578370624348747
12423570 1 12581533371670396388
15219459 52 18264214771337507703
16945 1 18270108157899344976
17990270 104 18188500201741602395
18185500 45 18051409870569800718
20511035 2 18270126840991498687
20653091 64 17536300789017204506
20711978 78 17632004244083621508
21040471 1 18126572455421930059
23235685 24 18339922743879522440
23552423 10 18120098535247582919
241688 4 18192157001110942672
2748010 2 18338513049634313325
5084963 1 18341905107683745259
53812653 11 18131352977413808574
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
211.74
3.2
2.07
0.97
2.25
0.29
0.04
0.24
0.67
-0.51
-0.59
-0.34
-0.33
0.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
422.753
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
122.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings
12
5
5
0
0
0
0
0
1
1