12423543
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
3
4
5
6
6
6
6
7
7
7
8
8
9
9
10
11
11
11
12
12
12
13
13
14
8
9
10
14
15
7
8
11
16
9
12
17
10
14
10
15
18
13
19
20
13
21
22
23
24
15
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
6
7
11
8
16
2
1
7
6
9
12
17
1
1
8
1
6
10
14
1
1
9
2
10
7
15
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
0.8568
0.8552
2.8854
0.9622
0.961
-1.0902
-1.0908
0.3834
0.3828
1.1037
-2.2155
-2.216
-3.1546
0.6885
0.6882
-1.322
-1.3228
0.8528
-2.7188
-1.8642
-1.8648
-2.7198
-3.8255
-3.7679
-2.7524
2.753
0.0007
-1.7111
1.7113
-0.7828
0.7823
-1.126
1.1263
0.0004
-1.2038
1.2028
-0.0008
-0.6689
0.6691
-1.127
1.1265
0.0003
-2.1106
-1.3983
1.3973
2.1093
-0.001
-0.0009
0.8932
0.893
1.1407
-2.2545
-2.2547
0.8255
0.8255
0.4606
0.4606
1.2552
-0.1163
-0.1164
-0.1165
-0.9479
-0.9479
1.8436
1.8435
2.3236
0.2335
-1.1336
-1.1337
0.2332
-0.9804
0.7926
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00BD917700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
65.9364
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.269
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10702982 57 16914784129135312838
12326174 3 18202001023277496219
12423570 1 11158079470390040384
12725867 57 17970337131745812045
13024252 1 14491572510206394552
13132413 78 18187639163693515412
13299463 15 17697920103575974453
13898156 1 16306258525215661592
144361 1 18266766669111205005
14817 1 17183351054005018589
16945 1 18266713883936756971
20511035 2 18119243115111249169
22344851 262 18114452379982877987
23419403 2 16595843177527775592
2748010 2 18055072060655880057
5084963 1 17604418734340665257
5845 1 10774225568629581717
68250623 7 17196270251312449736
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
318.04
3.04
2.6
1.89
1.78
0
1.3
0
-0.53
-0.86
-0.1
-1.11
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
652.901
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
183
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
8
1 -0.29
10 0.29
2 -0.29
3 -0.29
4 -0.14
5 -0.14
8 0.43
9 0.43
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 6 7 11 12 13 rings
7 6 7 8 9 10 14 15 rings
15
4
4
0
0
0
0
0
1
1