3461
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
9
9
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
4
5
5
6
7
7
7
8
8
9
9
9
10
10
10
11
12
12
13
14
14
15
15
17
17
11
11
12
13
10
24
14
26
16
13
15
16
16
18
18
28
29
11
12
19
13
14
20
21
22
23
17
25
18
27
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
10
4
11
12
19
3
1
12
3
10
14
20
3
1
13
3
7
11
21
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
0.6525
0.9626
1.2453
3.313
3.358
-1.8526
-0.8953
-3.2837
-4.7446
2.5691
1.1271
2.4136
0.452
3.6092
-1.1146
-2.0098
-2.3315
-3.4703
3.0431
2.215
0.4705
3.7791
4.5187
3.2675
-0.2521
2.5433
-2.5072
-4.9221
-5.5515
-1.0814
-2.5453
0.8889
-1.2023
2.763
-1.6388
0.0141
-0.3302
1.0154
-0.8278
-1.2547
0.6791
-0.3127
1.3682
1.065
-0.7012
1.4381
0.6627
-1.2493
1.1285
-0.7351
1.0205
1.2032
-2.1709
1.5873
2.8941
2.2509
1.7814
0.5143
1.5222
-0.0695
-0.7323
1.3222
-0.6048
-1.6392
-0.3436
-0.4597
0.7501
0.1823
0.2685
0.0821
-0.707
-0.5495
0.5359
-0.8549
0.9272
0.3701
-0.7121
1.0638
-1.7183
-1.5738
0.0354
1.3946
0.9324
-1.1195
1.6191
1.3915
0.394
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000D8500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
47.668
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.796
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10980938 120 18410014312258414473
11578080 2 17907251647038495541
12236239 1 18413388730628995125
12251169 10 18341046298697181283
12491281 212 18339363079792210954
13538477 17 18201712964274104911
13583140 156 14925046358000668428
14115302 16 17703506601829294834
14787075 74 17832147495363471659
15279307 12 18272088283899350367
15342168 16 17896331379002517380
15669948 3 17989201598788270879
15775835 57 18341337755135930141
16945 1 18265048042242885654
1813 80 18047755902048723382
18186145 218 18408321107680926044
19422 9 18413384349968283023
201361 129 18411424972876104936
204376 136 17750520765956633748
20510252 161 17325493701552705008
20559304 39 18269839722485491048
21524375 3 18335705004896926012
22112679 90 18272071816836170020
2255824 54 18334859385929001466
22854114 111 18408324375850474544
23236772 104 18410856611485365237
23419403 2 16305709869461800435
23557571 272 16271348846355259810
23559900 14 17418105269190686404
283562 15 17105661749252889106
31174 14 17603864464553117840
3286 77 17386289770527380146
4340502 62 17894640275064553609
474 4 18188776192056177772
633830 44 18336834207575571564
7364860 26 18200038326365892358
7615 1 18270379681373352110
77492 1 18412818101353098575
9981440 41 17621873619388274920
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
317.46
6.78
2.09
1.14
2.67
0.13
-0.06
3.03
-0.61
-1.38
0.19
0
-0.27
-1.61
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
677.021
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
176.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
14
52
23
15
26
3
45
32
21
37
31
36
41
34
38
17
10
40
7
25
44
5
46
50
12
33
49
18
53
16
22
2
27
39
11
30
20
4
35
8
6
24
19
9
28
47
13
42
43
29
51
48
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.34
10 0.28
11 0.68
12 0.28
13 0.58
14 0.28
15 -0.04
16 0.84
17 -0.14
18 0.49
2 -0.34
24 0.4
25 0.15
26 0.4
27 0.15
28 0.4
29 0.4
3 -0.56
4 -0.68
5 -0.68
6 -0.57
7 -0.47
8 -0.66
9 -0.85
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
10
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
1 9 donor
5 3 10 11 12 13 rings
6 7 8 15 16 17 18 rings
18
3
0
3
0
0
0
0
1
3