4097441
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
27
28
29
30
31
32
33
34
35
36
17
17
17
17
8
8
7
7
6
6
6
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
7
1
1
2
3
4
5
5
6
7
7
7
7
8
8
8
9
9
10
10
10
11
11
11
12
12
13
13
15
16
16
17
17
18
18
19
20
20
21
14
14
14
19
12
13
15
9
10
11
22
9
15
32
14
23
12
24
25
13
26
27
28
29
30
31
16
17
18
19
33
20
34
21
21
35
36
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
9
7
8
14
23
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
27
28
29
30
31
32
33
34
35
36
-3.4403
-1.3466
-0.702
4.4631
-4.1407
0.7729
-2.2466
-0.0048
-1.3988
-3.7259
-1.8379
-4.4801
-2.8041
-1.7174
0.9671
2.3404
2.6971
3.2172
3.9874
4.5074
4.8926
-2.0651
-1.6313
-4.0747
-3.9048
-0.8119
-1.899
-5.5595
-4.2833
-2.504
-2.8088
0.2308
2.0279
2.9309
5.2119
5.9012
-2.4164
-2.3502
-3.1176
0.0729
2.5436
-0.6206
0.3789
-0.2051
-0.5525
0.155
1.8328
1.3926
2.5362
-2.0172
-0.2705
0.0991
-0.0725
0.6022
0.2744
0.9495
0.7856
0.136
-0.3461
-0.5961
-0.0028
1.936
2.2572
1.2384
1.6211
3.5803
2.0723
0.1022
-0.5051
0.7405
1.3486
1.0608
-0.2354
1.7915
-0.9296
2.7576
-0.0346
-2.1942
0.5357
-0.0479
-0.2846
0.293
0.3944
0.7422
-0.5413
0.0659
-1.0333
-0.6062
0.7156
-1.5456
1.116
-1.145
0.1858
1.5192
-1.3378
1.0015
-0.7748
0.0382
1.4031
0.6425
1.7966
-0.6757
-1.5344
0.8895
1.4529
-2.5839
-1.8688
0.4835
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
003E85A100000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
75.8939
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.554
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 18200863050982683850
10764073 3 15072817125674704381
11552529 35 17024325225604986818
11595378 159 18186801404441694689
11725454 13 17631716206375744422
12107183 9 17972308517745651208
12236239 1 17821446889008363467
12403259 415 17418097658730072856
12500047 106 18343867727555307630
12596602 18 17385732425432771393
12633257 1 18335416872351888232
12788726 201 18043542822008365099
12892183 10 16515979089688044461
13583140 156 17774711048433694426
14178342 30 18337944688539576738
14252887 29 14634871946744086500
14289901 80 18269557311796889902
14739800 52 18192705877269684856
15842332 3 17822291348825826086
16752209 62 18339643450778067542
173720 79 18187358814488515363
18219364 16 16917068910182244778
18915476 22 16844747342943268151
19078846 21 18261670458961403700
19862831 5 13758070770902027604
20554085 129 18198324196760900961
20645477 56 18271816730127969885
20645477 70 16415212139500711388
21033648 29 17560795563601817408
21065201 7 18342746242896028718
212916 134 18341604893601100976
21304303 282 18124843869067940095
21524375 3 18336268921080559515
23402539 116 18200027486274963719
23419403 2 14402333058457254775
23557571 272 18130798896382834119
23559900 14 18201449030228817486
23598288 3 17972337353782075431
23598291 2 17894349999357182502
341906 21 18413386549181436152
469060 322 18193581028347814987
495365 180 17703226209548476334
5352402 22 14562816534227681248
573450 72 18261385672179532826
7097593 13 17894906309354227400
7615 1 17822850995791076396
7808743 9 18340209699815050460
84936 182 17697885769591943153
9862522 239 17896590705238817541
9981440 41 18411141312083353011
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
417.95
9.87
2.87
1.81
6.17
0.77
-0.6
-4.6
-2.66
-4.8
0.17
2.39
0.45
-0.54
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
829.927
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
247.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
9
18
14
5
11
15
7
3
6
17
13
12
10
16
8
4
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 -0.29
10 0.5
11 0.5
12 0.28
13 0.28
14 0.87
15 0.54
16 0.09
17 -0.15
18 -0.15
19 0.18
2 -0.29
20 -0.15
21 -0.15
22 0.45
3 -0.29
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.18
5 -0.56
6 -0.57
7 -0.96
8 -0.73
9 0.8
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
6 16 17 18 19 20 21 rings
6 5 7 10 11 12 13 rings
21
1
0
1
0
0
0
0
1
2