103771
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
4
5
5
6
6
6
7
7
8
8
9
9
10
10
11
2
20
21
3
4
12
5
13
14
6
15
16
7
8
17
18
19
9
22
10
23
11
24
11
25
26
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
3
4
12
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
24
25
26
-3.1434
-1.9004
-0.7397
-2.0585
0.6045
-3.2186
1.0543
1.3817
2.3018
2.629
3.0891
-1.7087
-0.9355
-0.6961
-1.1525
-2.1918
-3.1985
-4.1868
-3.1516
-3.8889
-3.023
0.4537
1.032
2.6607
3.2418
4.0605
-1.1795
-0.5144
-1.0573
1.0126
-0.4924
1.5703
0.6652
-1.1347
1.1892
-0.6106
0.5514
-0.761
-0.8604
-2.1523
1.5119
1.2975
2.665
1.2545
1.2552
-0.9532
-2.1904
1.1687
-2.0389
2.0931
-1.1068
0.9594
-0.2559
0.1509
-0.7096
0.0208
-0.3441
0.8379
-0.9664
0.6116
-0.6273
0.9507
0.3313
1.203
-1.7731
-0.6252
0.38
-1.0301
0.8136
0.4381
1.884
0.4006
-0.2022
-1.7187
1.1019
-1.1105
1.6976
0.5953
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001955B00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
15.9444
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 17095518530689251166
11471102 22 17022900155529883144
12138202 97 15554151666769650212
12162725 195 18409446994486445731
12251169 10 18261675870145235177
12696612 119 18113905948252312964
12932764 1 17749672895992887631
13764800 53 17774737376450980297
13839132 238 17846224314863088525
14144814 61 18260263057643077059
15775835 57 18411426098120925185
16945 1 18186520973368935670
20281407 28 14779544565207320194
20711983 171 18273216391287267268
22802520 49 16199052520844711904
230 275 18058737875108911377
23402539 116 18058998597083229647
29004967 10 16443337672466327390
305870 269 18341334392245122182
3248919 1 18411130333851194279
5084963 1 18041268963094369566
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
221.39
5.38
1.54
0.99
1.88
0.16
-0.02
1.27
-1.27
0.62
-0.04
-0.2
0.05
-0.87
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
442.497
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
131.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
8
9
4
11
10
5
15
3
2
13
14
12
6
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.99
10 -0.15
11 -0.15
2 0.27
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 cation
1 1 donor
1 6 hydrophobe
6 5 7 8 9 10 11 rings
11
1
0
1
0
0
0
0
1
1