5353758
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
16
8
8
7
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
6
7
7
7
8
8
8
10
10
10
6
10
5
9
9
8
9
14
6
7
11
12
13
15
16
17
18
19
20
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
5
-1
2
6
7
1
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
3.3198
-0.5105
-1.5325
-2.7491
0.6576
1.7097
1.6848
-4.0731
-1.5908
3.0842
1.2028
2.6873
1.1113
-2.6671
-4.0331
-4.5571
-4.6374
4.0458
2.691
2.3963
-0.0927
0.5985
-1.45
0.4929
-0.1557
0.5982
2.0893
-0.0854
-0.2377
-1.7574
2.3045
2.5255
2.566
1.4947
-1.1662
0.1361
0.3844
-2.2772
-1.7129
-2.3271
0.2662
-0.0242
0.2287
-0.1192
0.1448
0.0855
-0.137
-0.0981
0.0459
-0.3925
-1.0955
-0.1498
0.6638
-0.2627
0.056
-1.0524
0.711
-0.4126
-1.4117
0.238
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0051B11E00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
12.634
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.313
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 14405183975906168033
12932764 1 17559116690465090137
14251717 144 18341327816655577382
14252887 29 18342458102283036090
14325111 11 18409447029162747089
14648413 74 18263084486332495808
15477762 27 18412262843897133358
20201158 50 18410856551424700210
20645477 70 18411698794195032383
20871998 22 18269554936627123742
23552423 10 18263081170570081926
3248919 1 18265323074599697721
7364860 26 18341612676525381568
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
187.94
6.62
1.67
0.63
3.94
0.2
0
-1.42
0.21
-1.45
0.16
-0.14
-0.02
0.21
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
335.861
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
123.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
43
32
15
45
38
37
36
26
3
24
27
23
35
16
30
42
39
8
29
14
44
12
40
11
28
25
9
41
33
17
4
19
6
22
34
18
5
20
31
7
21
2
10
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
11
1 -0.37
10 0.23
14 0.37
2 -0.09
3 -0.57
4 -0.73
5 -0.51
6 0.53
7 0.06
8 0.3
9 0.78
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
4
1 10 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
10
0
0
0
1
1
0
0
1
2