64627
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
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
8
8
7
7
7
7
6
6
6
6
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
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
5
6
6
6
7
7
7
7
8
8
8
9
9
9
9
10
10
10
10
11
11
12
12
13
13
14
14
15
15
17
17
21
21
21
22
22
22
23
23
23
24
24
24
25
25
25
26
26
26
19
20
16
17
40
16
18
18
20
21
19
20
22
8
11
12
16
13
14
27
11
13
15
28
12
14
15
29
30
31
32
33
34
35
36
37
38
39
18
19
23
41
42
24
43
44
25
45
46
26
47
48
49
50
51
52
53
54
2
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
11
13
15
28
3
1
10
12
14
15
29
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
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
-2.1815
-4.1561
0.4205
0.5764
-1.8382
-3.1975
2.7604
3.5842
4.6053
4.8813
3.1752
3.4353
4.3521
4.6266
5.4897
1.2542
-0.8577
-0.7336
-2.0988
-3.1365
-1.6551
-4.5252
-1.6831
-5.1029
-1.5155
-6.4796
2.9986
5.0319
5.4997
3.1248
2.5447
2.9925
3.3532
3.725
5.2766
5.5335
4.2008
6.4939
5.5918
0.703
-0.7142
-2.4636
-5.1869
-4.461
-2.6298
-0.8844
-4.4348
-5.1752
-0.5605
-2.3213
-1.5371
-7.182
-6.4338
-6.8767
-2.8524
1.372
-1.391
0.823
1.2543
-0.7475
-0.4466
0.9108
-0.5705
-0.795
-1.091
-1.2901
0.924
0.7061
-1.1233
-0.2998
-0.9286
0.428
-1.6329
0.6863
2.6945
-1.3513
3.3597
-1.43
4.8673
-2.0763
1.8218
-0.7938
-1.1812
-2.1855
-0.7395
-1.0791
-2.3693
1.3329
1.5093
1.3031
0.9623
-0.6886
-2.2097
-2.3557
2.9019
3.0981
-0.7632
-2.3559
3.1383
2.9542
-2.0073
-0.4262
5.1215
5.3086
5.3252
-1.502
-3.0967
-2.1228
-0.1038
-0.6534
-0.0746
-0.2841
-0.4873
-0.3793
-0.015
-0.0562
1.4863
-1.0571
1.3314
-1.1264
1.276
-1.1679
0.3345
-0.1278
-0.2048
-0.3316
-0.2178
-0.517
-0.6187
-0.4087
0.7551
1.0023
0.644
1.0017
-0.204
2.4677
-1.8716
1.3217
2.1587
-2.1084
-0.9555
2.0775
1.2385
-1.0287
-2.1456
0.4051
0.4413
0.039
-1.1416
-1.2396
-1.0547
-0.8426
1.2624
1.3874
1.6525
1.4373
0.1731
0.0488
1.6378
0.3892
0.6079
2.0205
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000FC7300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
55.1862
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.785
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 18197193903376749962
10646746 165 18270390586991778528
12107183 9 17543059092441936074
12166972 35 17531250586055574484
12173636 292 18268984285101112829
12236239 1 17603865585924911814
12403259 415 18060415816205657802
12516196 113 18339363075840362499
12553582 1 18339073890959590207
12596602 18 17676487259075688098
12788726 201 18335425668259755248
13140716 1 18338232781585539355
13224815 77 18410291411201189430
13257819 101 13829306996338300483
13533116 47 17385436627114759690
13862211 1 18336261345006851375
14178342 30 18264758875475444698
14955137 171 18267033923984396643
15042514 8 18408887317683206301
15131766 46 15337971244162196704
15961568 22 18267857466884288376
17349148 13 17603590716027523662
17492 89 18189329083170052122
17844677 252 18408608067225365316
19141452 34 17988082313274287919
20510252 161 18342172237369551457
20645477 70 14418119700669949634
21033648 29 17202179864767121128
21033650 10 18193583102853552014
21267235 1 18333737930960057694
21792934 111 18409719678060974425
2297311 6 18412273830143986390
23402539 116 18343293786996886399
23557571 272 18412555305205080262
23558518 356 18118972381932473131
23559900 14 18341613686116730270
23845131 108 17692259534819028881
283562 15 18336828594111175043
312423 11 18113907026837470444
314173 85 18342455976152755639
3178227 256 18189629388206320803
34797466 226 18129677408214650140
3886686 26 17469860209107579058
460360 51 18052548677170333858
469060 322 18339942445395572521
474 4 16806460274306904404
5104073 3 18410005520549790784
5281201 14 17560798780685380628
8863177 126 17534355723722493371
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
503.41
12.76
3.58
1.17
1.48
5.37
-0.22
-7.18
-2.12
4.88
-0.79
-0.89
-0.06
0.58
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1102.045
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
275.8
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
9
35
31
37
17
16
15
6
36
23
25
18
3
10
29
21
26
14
32
33
12
2
22
30
27
8
20
5
34
28
4
7
24
13
19
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.57
16 0.01
17 -0.24
18 0.29
19 0.71
2 -0.57
20 0.69
21 0.3
22 0.3
3 0.03
4 -0.57
40 0.27
5 -0.42
6 -0.42
7 0.18
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 26 hydrophobe
1 3 donor
3 3 4 16 cation
5 3 4 16 17 18 rings
6 5 6 17 18 19 20 rings
9 7 8 9 10 11 12 13 14 15 rings
26
2
0
2
0
0
0
0
1
3