128
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
8
8
8
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
5
5
6
6
6
7
7
7
8
8
8
10
9
11
19
11
6
10
9
10
17
7
9
12
8
13
14
11
15
16
18
2
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
6
4
7
9
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
-2.2453
3.9533
2.961
-1.2202
-2.9279
-0.9228
0.3903
1.5904
-2.0984
-2.3612
2.881
-0.9033
0.3395
0.5351
1.6723
1.4792
-3.8125
-2.9055
4.7859
1.9191
-0.6741
1.0921
-1.4753
-0.1456
-0.11
0.3838
-0.4308
0.7207
-1.3634
0.0835
-0.1198
0.3646
1.4371
-0.3842
-1.4771
0.0955
-2.1779
-0.3202
0.3156
0.2331
-0.7941
0.1001
-0.506
0.6058
0.0161
0.4836
0.1406
-0.4906
-0.1043
1.7012
-1.0812
0.2901
1.5749
0.179
-0.9371
-0.9851
-0.1464
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000008000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
13.5388
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.504
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12162725 195 18407761447656557468
12716758 59 18271800216068433355
12897270 3 18340767147313517522
12932764 1 18130793394819878450
13024252 1 11602818008600950139
14144814 61 18334012774670254610
14325111 11 18410856564340919304
20201158 50 17775286058058982606
20279233 1 16558750105130296550
20645477 56 18272090452689120761
20653085 51 18336558100906891481
20871998 184 18130511937134196655
23402539 116 18272640234858024325
23552423 10 18261950859536634627
3248919 1 17967813881588445986
93112 12 18410294718209956430
9939556 21 18408044000733265396
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
198.8
5.8
1.42
0.74
4.53
0.2
-0.01
-0.09
-0.71
-0.96
-0.03
0.05
0.01
-0.53
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
404.309
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
116.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
17
18
2
13
16
19
12
7
11
14
9
10
5
15
8
6
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.57
10 0.45
11 0.66
17 0.37
18 0.06
19 0.5
2 -0.65
3 -0.57
4 -0.7
5 -0.49
6 0.31
8 0.06
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
3 2 3 11 anion
5 4 5 6 9 10 rings
11
1
0
1
0
0
0
0
1
3