827
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
8
8
8
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
6
7
7
8
8
9
9
10
10
6
18
7
19
8
20
9
21
10
22
7
8
11
9
12
10
13
14
15
16
17
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
2
6
9
12
3
1
8
3
6
10
13
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
-0.4867
-1.1271
2.2513
-2.5394
2.1648
-0.0244
-1.0961
1.372
-2.5115
1.9972
0.0388
-0.8017
1.3214
-3.2136
-2.879
1.3936
2.993
-0.5408
-1.7583
1.8405
-2.2305
2.5734
1.5384
0.7807
1.046
-1.208
-1.7497
0.3003
-0.16
0.5031
-0.2738
-0.777
-0.4015
-1.1327
1.249
-0.6048
0.6909
-1.2046
-0.5536
2.1836
0.4466
1.8584
-2.0617
-2.5296
0.9476
-1.6938
0.7586
1.0219
0.2387
0.3942
-0.6125
-0.2243
-0.0503
-0.78
1.2329
-1.0216
-1.0259
-0.8236
0.3144
-1.5855
-1.1784
0.2217
-2.3538
1.1007
0.6736
-0.174
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000033B00000006
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
20.9188
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.771
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 17313108561447409495
14390081 3 11383840341996363475
15310529 11 18040719138761601582
20201158 50 18335417980231768234
20711978 78 18060142020214001062
21061003 4 18269832171949114472
23235687 12 17749104538633559581
23552333 60 17775570848908513122
23552423 10 18411145722724147572
29004967 10 18341612671739537617
5084963 1 17968384450581936606
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
176.45
3.6
1.41
1.15
0.41
0.08
-0.31
1.19
0.5
-0.53
0.37
0.38
-0.11
0.41
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
326.958
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
110.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
6
16
60
28
46
18
52
62
4
50
37
11
59
40
48
39
7
53
19
27
57
9
54
61
21
30
47
23
8
33
5
49
51
10
14
36
24
41
45
3
44
12
35
15
56
55
1
34
43
2
31
42
58
13
29
38
25
17
20
26
22
32
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.68
10 0.28
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28
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
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
10
2
0
2
0
0
0
0
1
1