69689007
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
55
56
57
58
59
60
8
8
7
7
7
7
7
7
6
6
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
1
1
1
2
2
3
3
3
4
4
4
5
5
5
6
6
7
7
8
8
8
9
9
9
9
10
10
10
11
11
11
12
12
13
14
14
15
15
16
16
17
17
17
18
18
18
20
20
21
22
22
23
24
25
25
26
26
27
29
29
29
30
30
30
27
29
28
30
14
15
41
12
18
19
13
17
42
19
22
19
23
23
53
54
10
11
12
13
15
33
34
14
31
32
35
36
16
39
40
37
38
20
43
21
44
45
46
47
48
21
49
50
24
25
24
26
27
51
28
52
28
55
56
57
58
59
60
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
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
2
1
1
1
2
1
2
1
1
1
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
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
-4.9471
-5.9201
3.2902
1.258
4.3605
-0.7854
-0.4192
-2.1125
2.8565
4.022
1.7202
2.3282
3.3404
2.2137
4.4258
2.8104
4.945
1.5404
-0.0464
3.3106
4.2997
-2.0328
-1.6731
-2.5372
-2.8685
-3.8432
-4.1684
-4.6566
-4.3702
-6.3409
1.2746
0.9051
4.905
3.7146
1.992
3.1268
4.8723
5.1977
1.3738
2.5418
3.5968
4.726
1.9758
4.8188
6.0177
2.533
1.4809
0.8144
2.8637
4.6588
-2.4421
-4.1951
-1.448
-2.697
-5.1277
-4.1338
-3.5085
-7.368
-5.74
-6.3708
2.2932
-0.3091
-2.5473
0.0035
0.987
0.7656
-1.5737
-3.1547
-0.9006
-1.9017
-1.2959
-0.9421
0.5032
-1.5563
-2.1157
1.2604
2.3136
1.3063
-0.2843
2.5982
3.0964
0.497
-1.8073
-0.8136
1.5186
-1.0826
1.2594
-0.0426
3.597
-1.6721
-2.2392
-0.5746
-1.6058
-2.8738
-1.9565
-0.7409
-1.206
-2.8923
-1.9552
-0.6634
-2.6808
0.3811
1.0059
2.8539
2.2173
1.3366
2.1098
1.5135
3.1891
4.1047
2.5176
-2.1061
-3.8245
-3.4812
4.2945
3.9048
3.6778
-1.6986
-2.2946
-2.0655
0.826
0.8366
2.2524
-1.7654
-0.7026
-0.9125
-1.3605
-0.9483
-0.1797
-0.0255
0.7912
-1.6235
0.0969
2.2183
1.4359
1.0756
-0.5759
-2.38
-1.3254
1.2981
0.5389
-0.4887
-0.9296
-0.4782
-0.0441
-0.033
0.4002
0.4059
0.7878
0.8093
0.4456
0.8703
-0.604
-0.4372
-1.8778
-2.3493
1.8546
1.4779
2.7998
2.754
3.2156
-1.4282
1.7108
-1.5198
-0.3795
-2.8405
-1.6388
-3.1744
2.0898
0.7223
-0.0673
-0.0535
-1.3191
-0.1891
1.1604
-0.2366
1.4593
1.1883
1.4812
-0.2125
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
04275EAF00000006
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
128.4761
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.932
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11595378 159 18408882941132741157
12107183 9 18122904226833470202
12403259 118 18129089048865433465
12596602 18 18260268564445291667
12633257 1 18270388378845799420
12788726 201 17274834527525346881
12892183 10 18260551134475060619
13533116 47 18259983777748453155
13583140 156 18187910764745991813
13726171 33 17988097645896241017
13965767 371 18335421218747697884
14341114 328 18264199378486058984
14739800 52 18200579423874092432
14849402 71 18260545658993554408
14950920 106 18262230032764205403
14955137 171 18192988211055037114
14957384 54 18270111314789906833
15238133 3 18130783405042543552
15475509 84 17974843978696285240
17349148 13 18410849959035114359
1813 80 16732983132662070733
20511986 3 18187074075537301895
20691752 17 17531236284579590262
21033648 29 17488740069718390555
21065198 48 18334016073220981481
21756936 100 17700963612545867236
21864079 5 18131624599645858244
23559900 14 17630616617328034791
3117164 225 18046625603799295083
3411729 13 18340769329753405644
3737641 26 17026274385033595746
392239 28 17758956313337694378
427121 178 18114741650821063978
474 4 18041841856382631396
5104073 3 18336270059320947881
5895379 119 17487909912654130008
7808743 9 18130506456370525485
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
575.76
12.66
3.58
1.82
11.69
1.56
0.06
3.01
-4.79
-0.82
-1.17
-1.55
-0.51
-1.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1243.922
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
313.1
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
6
11
58
46
40
38
56
67
71
22
75
55
66
72
50
59
47
24
63
10
27
36
64
68
30
34
13
2
61
26
60
31
48
3
37
35
65
21
39
52
44
76
16
57
14
15
74
18
49
29
62
5
51
53
45
32
73
69
42
23
12
43
25
19
54
20
41
33
28
1
4
8
70
9
17
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
36
1 -0.36
12 0.37
13 -0.04
14 0.27
15 0.27
16 -0.15
17 0.51
18 0.37
19 0.72
2 -0.36
20 -0.15
21 -0.29
22 0.31
23 0.41
25 -0.15
26 -0.15
27 0.08
28 0.08
29 0.28
3 -0.9
30 0.28
4 -0.84
41 0.36
42 0.4
43 0.15
49 0.15
5 -0.87
50 0.15
51 0.15
52 0.15
53 0.4
54 0.4
6 -0.62
7 -0.62
8 -0.9
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 cation
1 5 donor
1 8 donor
4 4 6 7 19 cation
6 22 24 25 26 27 28 rings
6 3 9 10 11 14 15 rings
6 5 13 16 17 20 21 rings
6 6 7 19 22 23 24 rings
30
0
0
0
0
0
0
0
1
3