25215
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
17
8
7
7
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
3
4
4
5
5
5
5
6
6
6
7
7
7
8
8
9
9
9
10
11
12
12
13
14
14
14
15
15
17
17
18
18
18
19
20
19
16
13
16
18
11
14
6
7
21
22
8
23
24
9
25
26
10
11
10
27
28
29
12
13
15
17
16
30
31
19
32
20
33
34
35
36
20
37
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
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
33
34
35
36
37
-0.0648
-2.5878
-2.3819
0.0445
3.4736
2.0754
4.521
1.7947
4.1957
2.7397
0.407
-0.4852
-1.7746
-1.3414
0.0271
-2.1454
-2.481
-3.3533
-0.7073
-1.9561
3.7288
3.478
1.3395
2.0299
4.5634
5.514
4.789
4.4932
2.499
-1.4588
-1.7018
0.995
-3.4762
-3.492
-4.3193
-3.0053
-2.5438
-4.4295
3.2077
0.9183
1.8408
-0.125
-0.3431
0.0003
0.5526
1.1559
1.2414
0.7071
-0.4669
-0.3469
1.9736
-1.7332
2.1025
-1.5362
0.9587
-2.888
-2.7901
-0.9546
0.7878
-0.1844
-1.3961
-0.9388
0.1518
1.0423
2.1059
1.8918
2.8936
1.1574
-1.8241
-1.5152
1.9814
0.5985
0.3489
-3.6796
0.8257
-0.1663
-0.5495
1.0278
-1.6684
-1.0824
-0.5649
0.0863
0.3855
0.7427
0.5294
0.3296
-0.232
1.427
0.6672
0.1586
-0.5043
-1.6431
0.4137
-0.1827
-2.3375
-2.278
-1.8797
-0.7922
0.0017
-1.0029
1.3
-0.0741
1.5791
2.0101
2.0628
1.1572
-0.9416
-2.0066
-1.2763
-2.4828
-0.3955
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000627F00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
68.3879
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.383
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 17191006597061557243
11578080 2 15082615260205302716
11582403 64 16621450880843652464
11640471 11 17603298271983978908
12054548 360 17618230949716805572
121448 382 18413102849121385888
12173636 292 18408887300065857917
12714826 92 18044382852996769674
12730499 353 17977678515530841945
13140716 1 17906459079511295186
133893 2 17609203559915894355
13583140 156 17240766198493886192
14181834 199 17682943410754560587
14790565 3 18411144649637127065
15415430 2 18340768251141374059
15463212 79 18113615707674540920
16752209 62 18262224629400395962
167882 2 17758114795883838236
16945 1 18336826493318207833
17357779 13 18054213604025556775
18186145 218 18340489971857909900
19049666 15 18272377477275020742
19591789 44 18340217271567872499
200 152 16200432451383167924
20510252 161 18340205296840114723
20645476 183 18040712575829948903
21330990 113 18191612863678858555
21452121 199 17252865460600231166
21665056 4 18336554841179954274
22907989 373 18191603032028940484
23402539 116 18268698562417310702
23419403 2 17271150248881075155
23526113 38 17846489344647451808
23557571 272 18195528323184993380
23558518 356 18201167615229090368
23559900 14 18342735235416854560
2748010 2 17695050498386622257
46194498 28 16252176885847219327
7364860 26 17689716355062933713
81228 2 18196669585767575186
8809292 202 18342461495000874282
9709674 26 18131638880981537484
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
397.63
6.1
4.04
1.27
6.94
3.41
0.27
-2.02
2.26
-3.77
-1.32
0.11
-0.24
0.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
848.093
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
221.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
22
1 -0.18
10 -0.29
11 0.35
12 0.09
13 0.12
14 0.31
15 -0.15
16 0.57
17 -0.15
18 0.3
19 0.18
2 -0.57
20 -0.15
29 0.15
3 -0.48
32 0.15
33 0.15
37 0.15
4 -0.7
6 0.14
8 -0.12
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 2 acceptor
1 4 acceptor
6 12 13 15 17 19 20 rings
6 5 6 7 8 9 10 rings
7 3 4 11 12 13 14 16 rings
20
0
0
0
0
0
0
0
1
1