11728600
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
37
38
39
40
41
42
43
44
45
46
47
48
8
8
8
8
8
8
8
7
7
7
6
6
6
6
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
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
7
8
8
8
9
9
10
10
10
11
11
11
12
12
13
14
14
15
15
15
16
16
17
18
18
19
20
20
21
21
21
22
22
23
26
26
26
27
27
27
9
13
13
21
18
25
19
26
24
27
24
25
11
12
30
14
17
25
44
45
12
13
28
14
29
15
31
32
16
18
33
17
19
20
34
35
22
23
36
37
38
39
23
40
24
41
42
43
46
47
48
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
11
8
12
13
28
1
1
12
8
14
11
29
2
1
13
1
2
11
15
1
1
15
13
18
16
33
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
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
0.9305
3.0923
3.4127
-0.2151
-5.0997
-5.1407
3.5008
1.7773
-0.3908
5.381
1.5771
0.416
1.7163
-0.5577
1.2611
-0.258
-1.0411
2.0331
-0.8996
-2.4392
3.2597
-2.2921
-3.0604
-4.5114
4.0488
0.0298
-6.5308
1.9996
-0.0149
1.9177
-0.3704
-1.5809
1.4618
1.7764
1.8361
-3.028
2.6549
3.1195
4.3027
-2.7714
0.6678
0.5448
-0.911
5.9983
5.788
-6.9235
-6.8459
-6.9159
1.8295
1.2213
-0.7826
-2.7207
0.2392
-1.318
-2.7017
3.4754
1.9192
-1.4249
2.0267
2.986
1.2238
3.0879
-0.2675
-0.3843
0.7377
-0.9804
-1.5744
0.6618
0.5707
-1.6398
-0.5223
-0.5947
-1.7227
-3.6034
0.2584
1.5685
3.1497
3.7792
3.9984
3.1734
-0.8005
-0.5726
-2.0492
1.5396
1.0324
-0.5063
0.7335
-2.5728
-4.4177
-3.0861
-4.0291
-2.0181
-0.6005
0.5918
0.9654
-0.7341
-1.2571
-0.6039
0.8145
0.6279
-0.7353
0.9595
-0.4541
1.0306
-0.7793
-0.1051
1.0801
1.226
-0.2039
0.0876
-0.0869
-0.0145
-0.3632
1.0383
0.3566
-0.2843
-1.8515
0.4221
0.1086
0.176
0.0416
-0.4652
-0.7653
1.9611
2.203
0.0677
-0.4947
0.471
-1.0192
2.0215
1.1184
-0.5417
-2.6388
-1.8701
-2.1459
0.7106
-0.1108
-1.2804
-0.8278
-0.6492
0.3236
0.1998
-1.5373
-1.0175
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00B2F6D800000006
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
124.099
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
51.346
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10693767 8 18200861899694650127
10967382 1 18337673117377220330
1100329 8 18410288142225324803
11680986 33 18191586556687581283
12011746 2 18335136458279481551
12403259 226 18337387240644600149
12507560 14 18272652354691302275
12553582 1 18341606036463503742
12788726 201 18269573675416462164
13134695 92 18343295998588785861
13140716 1 18270120085155953728
14347329 18 16734648803396455653
14790565 3 18409737222496261941
14866123 147 17692255136112491483
14955137 171 18412272726707169547
15196674 1 18260831531499616375
15230672 131 17618216652748195464
15420108 30 17767944782661706448
15927050 60 18053097616824105150
16752209 62 18263930947203421172
16945 1 18048592921695159472
17349148 13 17703519873847925571
17980427 26 17841981480097159012
18186145 218 18199192965676052745
18681886 176 18271794749045207043
19591789 44 18409166606358201827
20028762 73 18130500942282338967
20510252 161 18196932180643026394
20642791 105 17972305227537418980
20739085 24 18262256459867243713
20832881 197 18412827975836489305
20905425 154 17980197483183515286
21029758 11 18411979130978808339
21267235 1 18334021566115323274
21279426 13 18336541608770811589
22182313 1 18115845499738594389
23419403 2 18193810752820756436
23557571 272 18270686338571857918
23559900 14 18113615712037995549
2748010 2 18189034504184129037
283562 15 18194402186944049970
3004659 81 18040718052324740550
3178227 256 18336274483248266475
335352 9 18335699421645091927
34934 24 18266459991582938484
350125 39 18334294245099167157
463206 1 18341890796658374534
495365 180 18059005228496936081
5104073 3 18335421318396894811
5265222 85 17469895845126856364
6443956 14 18340486673259437183
7364860 26 18268428104432640832
7832392 63 18123188175679791866
9981440 41 17477750747077466817
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
499.62
9.25
3.78
1.12
10.44
0.56
0.15
-3.8
1.5
-2.37
-0.72
-0.46
0.4
0.54
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1083.759
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
270.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
6
5
9
8
2
7
3
1
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
34
1 -0.26
10 -0.8
11 -0.04
12 -0.04
13 0.65
14 0.46
15 0.14
16 -0.14
17 0.1
18 0.28
19 0.08
2 -0.56
20 -0.15
21 0.28
22 -0.15
23 0.09
24 0.63
25 0.78
26 0.28
27 0.28
28 0.1
29 0.1
3 -0.43
30 0.36
36 0.15
4 -0.36
40 0.15
44 0.37
45 0.37
5 -0.43
6 -0.57
7 -0.57
8 -0.68
9 -0.49
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 10 donor
1 2 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
6 1 9 13 15 16 17 rings
6 16 17 19 20 22 23 rings
7 1 8 9 11 12 13 14 rings
27
4
4
0
0
0
0
0
1
2