72521
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
8
8
8
8
8
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
2
3
3
4
5
5
6
6
6
7
7
8
8
8
9
9
9
11
11
12
12
14
14
15
16
17
17
18
18
19
20
20
20
21
21
21
6
29
10
15
36
13
16
37
7
8
22
10
12
14
23
24
10
11
15
13
16
13
25
17
26
18
19
20
21
19
27
28
30
31
32
33
34
35
1
1
2
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
6
1
8
7
22
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
2.1213
0.74
-1.2847
-1.6761
-3.7938
2.1989
0.8213
3.2218
-1.1983
0.1597
-1.8357
0.1963
-1.1612
3.4829
-1.8501
-3.1228
3.3502
-3.1332
-3.7682
3.628
2.9035
2.5721
3.0165
4.1778
0.6726
3.8223
-3.6447
-4.7671
1.5071
3.9683
2.7225
4.4082
3.7396
2.1063
2.5005
-0.391
-3.2587
0.289
-1.595
-3.0241
2.9362
1.644
0.7622
0.7508
-0.0586
-0.6065
-0.5735
0.5731
1.8721
1.8727
0.4657
-1.8351
0.5272
-0.1894
-1.878
-0.6994
0.3937
-1.627
1.7929
-1.1278
0.0195
2.8416
1.5001
-2.8284
-0.7443
0.866
1.432
0.3794
-0.1805
-2.2701
-1.752
-2.0112
-2.889
2.4379
2.97
1.2346
0.4985
-0.243
-1.0325
1.6296
1.0393
0.8351
0.3048
0.8845
-0.0832
0.6622
0.0799
-0.5536
0.1438
-0.6313
-1.7227
-0.403
-0.7897
-3.0792
-1.7441
1.6952
0.8847
1.3745
0.7719
-0.5934
-0.5315
-1.2155
3.4558
-3.0088
-3.6943
-3.5891
-2.0388
-2.4862
-0.8086
0.8475
-0.8833
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00011B4900000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
52.2806
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.694
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18335133176903251669
10967382 1 17397523777750758137
11582403 64 16115067381930585368
11640471 11 17167866387164870398
13140716 1 18120067719263397169
14022347 108 18335700585201239171
14115302 16 17968360304154394946
14251745 187 18272371979458230574
14790565 3 18124043334419719825
15475509 35 13828689190851896829
15475509 8 18201454549536287565
15635459 17 17846215596227404718
16752209 62 18334844018424928281
16945 1 18336807754713694297
18915476 22 16845279592697232448
19765921 60 16950853612458677608
20600515 1 18121747708189761856
20645476 183 17385439916758735507
20645477 70 16773790420195202564
21639500 275 15285352938283263464
22182313 1 18201147845594593447
22802520 49 18202562873597931490
2334 1 17830714810353688049
23526113 38 17703786986258624992
23557571 272 18340205310157734568
23559900 14 18342735200772195100
2748010 2 17977083975754614473
3323516 105 17989488519636144503
33382 64 15768630149252900005
474 4 15791731940460848804
484985 159 16052699758187354534
5262128 65 18268163104877144340
6786 2 13604463327619604666
77492 1 17385989676862101529
81228 2 18341896294374216833
84936 31 16486119768645369016
9981440 41 16883309651778039156
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
402.82
6.8
2.47
2.16
0.88
0.07
0.23
1.6
3.93
-1.34
-0.01
2.56
-0.01
1.89
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
865.983
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
220.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
3
21
14
25
27
18
32
22
11
26
16
28
12
24
7
9
19
4
6
30
17
2
15
13
1
29
20
23
5
8
10
31
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
28
1 -0.68
10 0.47
11 0.09
12 -0.14
13 0.47
14 -0.29
15 0.08
16 0.08
17 -0.28
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 0.14
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.53
36 0.45
37 0.45
4 -0.57
5 -0.53
6 0.42
7 -0.12
8 0.14
9 0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
3 17 20 21 hydrophobe
6 7 9 10 11 12 13 rings
6 9 11 15 16 18 19 rings
21
1
1
0
0
0
0
0
1
12