59175210
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
9
9
9
9
9
8
8
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
2
3
4
5
6
6
7
8
8
8
8
9
9
10
10
10
11
11
11
12
12
13
13
14
15
16
16
16
17
24
17
9
10
18
19
12
13
17
20
21
14
15
16
14
22
15
23
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
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
21
22
23
24
1.7958
1.7787
3.8152
4.0108
3.6506
-5.4865
-5.1815
-2.3997
-0.9286
-3.2398
1.8225
-0.2366
-0.2451
1.139
1.1304
3.2934
-4.7186
-2.664
-2.6671
-2.9991
-3.0268
-0.7576
-0.773
-6.4439
2.3722
-2.3749
1.253
-0.6369
-0.6262
0.0379
-0.0526
0.0106
0.0063
0.02
-0.0014
1.2123
-1.2036
1.2084
-1.2075
-0.0054
-0.0119
0.8778
-0.8623
-0.8551
0.9252
2.1616
-2.15
0.0293
0.0494
0.0255
-0.298
0.7592
-1.3795
-1.3577
0.8916
0.7389
0.4927
-0.5437
0.0311
0.3831
0.3717
0.1523
0.141
-0.2164
-0.2413
1.3594
1.3501
-1.158
-1.1235
0.4738
0.4531
-1.1444
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0386F12A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
24.0484
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.355
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11401426 45 18412820304602704122
11471102 20 18410011048083055177
11796584 16 14979686459467286197
12236239 1 17704078387252857881
12730499 353 18187087261055362675
13836976 161 18343299288633610879
13862211 1 18411695457279801802
14251717 144 18412826875902809742
14576447 43 18201990058711539671
14911166 2 18410018740670091302
14993402 34 18272656748474494686
15848700 24 18343587313445964532
16945 1 18338529577079892562
18186145 218 18410008866846232881
200 152 18130788962719642577
20645477 70 18342744030818923255
21637258 2 16128094430250671486
221490 88 18194687192547667947
22289505 5 18262225626259985845
231179 274 17748820826253057681
23402539 116 16988843861218222265
23402655 69 18411132507742819613
23557571 272 14332862468875718441
23559900 14 18340772628372288842
25 1 18334856142890829515
2748010 2 18121793990972958250
2871803 45 18410856529664767381
29717793 49 17561079207769218573
3060560 45 18412543214962013990
4047638 21 18040437706729100360
4072396 5 18262502741813015210
4990 188 18272937124139998823
602551 16 15051440657168320965
7495541 125 17676779767997488225
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
301.74
9.38
1.57
0.91
10.37
0.06
0.15
-0.03
2.06
-1.57
-0.07
0.43
-0.06
0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
637.674
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
169.2
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
11
8
2
4
3
10
9
5
6
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.19
10 0.06
11 -0.14
12 -0.15
13 -0.15
14 0.19
15 0.19
16 1.16
17 0.66
2 -0.19
22 0.15
23 0.15
24 0.5
3 -0.34
4 -0.34
5 -0.34
6 -0.65
7 -0.57
8 0.14
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 6 acceptor
1 7 acceptor
3 6 7 17 anion
6 9 11 12 13 14 15 rings
17
0
0
0
0
0
0
0
1
1