20377074
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
9
9
10
10
10
11
11
11
13
13
14
16
16
17
17
9
11
12
12
14
15
16
17
10
12
14
13
16
18
12
13
15
19
20
15
17
21
22
23
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
9
1
10
12
14
3
1
10
9
13
16
18
3
1
11
2
12
13
15
3
1
16
7
10
17
21
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
0.894
-2.9199
-0.8598
-2.4936
-0.099
-2.4498
2.755
3.9574
0.0639
0.9246
-1.4916
-1.1939
-0.1665
-0.5664
-1.4876
2.0269
3.1063
1.3783
-0.0595
-0.1226
1.6039
3.8772
2.737
1.424
0.1034
2.7204
1.5734
-1.689
-2.5182
-1.1762
1.0712
0.5038
0.2141
-0.0266
1.1998
-0.197
-0.8061
-1.1278
-0.8287
-0.4405
1.1477
-1.2257
0.47
-1.7881
-1.2199
-0.3816
-1.8982
1.8654
0.8391
-1.2401
-2.4615
-0.1067
2.0618
-0.1419
-0.66
0.618
0.8637
-0.0488
1.6645
-1.0948
-0.1779
0.4645
-0.5469
0.976
2.0285
2.5337
0.151
-0.5659
-1.5708
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0136EDF200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
70.8156
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
5.074
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 17676765362302793121
10948715 1 17752755849520122245
11578080 2 18193250083173377917
12173636 292 17418104221297975496
12423570 1 16543277004673993533
13024252 1 17530683216591399905
13214271 11 17603867793305915412
13538477 17 18335409128652012546
14142880 1 17530954800559433428
14787075 74 17974580392178857992
14817 1 14729439167499748550
15490181 8 17912927179815103917
15852999 172 18057316198068723831
16945 1 18268986501298748243
20525323 117 17603579742644402416
22112679 90 18124901167899204307
22344851 12 17761255310589088949
23419403 2 13514806765277530769
23559900 14 18271799078598470810
2748010 2 17844788455708870865
369184 2 17241042102834080072
81228 2 17344603041370234102
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
364.81
4.61
2.35
2.19
3.51
0.31
-0.26
-0.15
1.15
-1.21
-0.37
-0.06
-0.43
-0.57
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
702.767
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
222.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
20
7
18
8
11
3
17
9
16
10
4
19
6
14
2
13
12
15
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.29
11 0.43
12 0.58
16 0.29
17 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.14
6 -0.14
7 -0.29
8 -0.29
9 0.43
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
1
7 9 10 11 12 13 14 15 rings
17
4
0
4
0
0
0
0
1
1