9395
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
15
8
8
8
8
8
8
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
-1
8
1
1
1
1
1
2
3
4
6
7
8
9
9
10
10
10
11
11
11
12
12
13
13
14
14
15
16
17
17
17
18
18
18
2
3
4
5
9
10
11
8
8
14
12
13
17
19
20
18
21
22
15
23
16
24
15
16
25
26
27
28
29
30
31
32
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
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
2.0511
0.9123
2.1189
3.4258
1.853
-4.9017
-5.2942
-4.5064
-0.419
3.1383
3.7504
-0.8729
-1.307
-3.125
-2.2296
-2.6638
3.0163
5.0535
3.034
4.1176
2.9604
3.81
-0.2149
-0.9515
-2.5536
-3.332
3.7884
3.1051
2.035
5.3296
5.8525
5.0102
-0.0145
-1.0181
1.1601
-0.8462
0.4538
1.3453
-0.6579
0.2099
-0.7166
2.1379
-1.3528
0.5383
-1.6665
-0.1021
0.8461
-1.3585
3.1141
-2.0724
2.6489
1.6507
-2.0362
-0.5285
1.3082
-2.646
1.835
-2.1221
3.8864
2.6102
3.6006
-2.4791
-1.4033
-2.8963
0.7792
0.226
-0.3358
0.5583
2.1933
0.1817
-0.6259
-0.178
0.1267
-0.2241
-0.7251
0.5203
-0.3673
-0.0753
0.4191
-0.4685
-1.3433
-0.6612
0.7384
-0.2498
-1.0519
-1.4417
0.9061
-0.6746
0.7338
-0.8582
-1.281
-2.3116
-1.3321
-1.6384
-0.3243
0.0591
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000024B300000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
35.254
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.453
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 17095527257894063177
12617007 42 18409455748262758990
12932764 1 16950829375720985859
13760787 5 18413390956170971787
14115302 16 18131351908014203562
14863182 85 16558759975339975854
15342168 16 17532656943063903813
15536298 74 18410292540487652348
1813 80 18336262320122228450
18186145 218 17894903053357826559
19784866 240 17561090159371495950
200 152 16486967367456300475
20612939 158 18408326596322186468
20645477 70 18409729581859932950
21267235 1 18342181055481047247
21503847 285 18114180830470126208
21709351 56 18338229371872091181
22224240 67 9510878346710178990
2255824 54 18334009506432647274
23402539 116 17560510708332662335
23559900 14 18343015597195455066
3286 77 17418087706863684416
474 4 17677893615989195412
58051976 100 18408323280697449007
633830 44 18259979396955495043
7364860 26 18341613763378726872
90127 26 17967535675282599913
9971528 1 18341890767252031058
9981440 41 17760648466534393136
9999458 23 18187367614375773854
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
334.08
10.14
2.46
1.1
5.32
1.41
-0.37
-1.07
2.48
-3.46
1.07
-0.85
0.28
-0.6
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
661.547
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
199.8
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
18
12
23
22
8
10
3
11
5
24
20
21
4
28
19
17
7
26
14
25
6
29
9
27
16
15
13
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
20
1 1.51
10 0.28
11 0.28
12 -0.15
13 -0.15
14 0.13
15 -0.15
16 -0.15
2 -0.35
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.55
4 -0.55
5 -0.7
6 -0.52
7 -0.52
8 0.91
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 9 12 13 14 15 16 rings
18
0
0
0
0
0
0
0
1
1