216281
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
8
8
7
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
2
2
3
3
3
4
4
4
5
6
6
7
7
7
8
8
9
9
10
10
10
11
11
12
12
14
14
14
5
13
14
4
10
19
5
7
15
6
8
9
16
17
18
11
20
12
21
22
23
24
13
25
13
26
27
28
29
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
4
3
5
7
15
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
2.1251
-4.0022
3.7283
2.4586
1.5767
0.1292
2.7223
-0.4783
-0.6517
3.5038
-1.8666
-2.0401
-2.6477
-4.5575
2.0045
3.2093
3.3627
1.7847
4.3208
0.0702
-0.2034
3.0278
4.4741
2.9197
-2.2741
-2.6434
-4.2339
-4.3511
-5.6446
-1.5437
-0.1019
0.4223
0.8182
-0.4401
-0.3523
1.449
0.8788
-1.4995
-0.1821
0.9628
-1.4156
-0.1842
1.1883
1.5556
0.7427
2.3331
1.7614
1.2456
1.8079
-2.4705
-1.1652
-0.3382
0.4709
1.9505
-2.3124
1.5838
1.8823
1.0678
0.4892
-0.1389
-0.4825
0.1295
0.2827
0.1728
1.4905
-0.0737
0.3141
-1.7858
-0.1788
0.209
-0.0376
-0.3904
-0.5356
2.1729
1.4004
1.9627
-0.5897
-0.1709
0.5068
-1.7423
-2.27
-2.4434
-0.3661
0.3203
-1.3591
0.4314
-0.4414
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00034CD900000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
44.8209
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.371
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18341325694915216489
11132069 177 18338228366475450457
11543360 7 16629949036611611669
12932764 1 18413669131879823035
13296908 3 18200597019832630223
13380535 21 18333739017423188515
14289901 80 14345790582551151501
14325111 11 18408317770596701851
15219456 202 18059575866341388960
15775835 57 18260831487974742099
16945 1 18261387901040673507
18186145 218 18201719539937821209
19026448 4 17703790366202720791
19026448 5 15936404572257584921
200 152 16200156482095302468
20279233 1 18060422443197861702
20523700 14 18259990391839560430
20528008 55 18411974776219463337
20645476 183 17822302321982334423
20645477 70 17203334415989286748
212847 35 18262797367747613601
23402539 116 18342448262280573036
23402655 69 18271804597056556789
23493267 7 17531256083645498106
23557571 272 18127692836164129898
23559900 14 18412827997606510508
2748010 2 18122625225736803171
3060560 45 17917992759118435190
449060 62 18261393308673517971
474 4 15503236629240999372
4990 188 18131918152028089119
53812653 166 18411974797430692392
633830 44 17989202625554830429
7364860 26 18340480054968503034
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
271.39
7.39
1.53
1.07
2.94
0.16
-0.2
-2.12
-1.8
0.13
0.34
-1.27
-0.14
0.73
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
554.265
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
158.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
36
8
20
38
11
27
35
34
31
15
5
12
24
3
14
17
18
42
39
13
25
41
28
37
22
4
30
21
16
26
29
1
40
7
19
32
33
23
6
9
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.57
10 0.27
11 -0.15
12 -0.15
13 0.08
14 0.28
19 0.36
2 -0.36
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.9
4 0.33
5 0.42
6 0.09
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 6 8 9 11 12 13 rings
14
1
0
1
0
0
0
0
1
2