57049119
1
2
3
4
5
6
7
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9
10
11
12
13
14
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19
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21
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32
33
34
35
36
37
38
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40
41
42
43
44
45
46
47
48
49
50
51
52
53
8
8
8
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
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
4
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31
13
15
12
38
14
39
16
41
21
24
13
17
18
18
19
17
21
20
21
20
47
48
26
27
49
13
14
32
33
15
34
16
35
36
37
19
40
20
23
24
42
43
25
27
44
45
26
28
29
46
30
50
31
51
31
52
53
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
2
2
1
1
1
1
1
2
1
1
12
2
13
14
32
3
1
13
1
6
12
33
1
1
14
3
12
15
34
3
1
15
1
14
16
35
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
2.3853
3.8148
0.7008
0.2325
-0.7917
3.5232
4.4773
1.2337
1.0129
2.8674
-4.5411
3.0031
3.3917
1.5584
1.4996
0.1246
2.5271
4.675
3.1393
2.3307
0.553
-2.9898
-3.6148
-1.5248
-3.8766
-4.4576
-4.0343
-3.6743
-4.8481
-4.0599
-4.6375
3.1386
4.3622
1.2633
1.9262
-0.5753
-0.2777
4.7349
0.8111
5.6214
-0.6601
-3.5545
-3.0692
-1.4522
-1.1284
-4.0177
3.8504
2.259
-4.9216
-3.2225
-5.2977
-3.9041
-4.9288
1.9954
3.477
1.6616
3.0636
-1.6118
0.1428
-1.8458
-0.5555
-2.9832
-4.4211
-0.9049
2.3218
1.6449
2.7327
2.9666
2.8297
-0.7814
-0.5448
-2.0078
-3.1366
-1.7209
-2.5272
-1.6246
-2.8257
-0.2325
0.1943
-2.0087
0.7082
1.5202
2.038
2.4355
1.6682
1.9819
3.628
3.9469
3.5541
1.8201
3.1736
1.5192
-0.0462
2.9731
-3.4657
-2.0517
-3.3611
-3.4629
-2.9673
-4.5386
-5.2255
-0.8971
0.4179
1.8307
2.7683
3.4737
1.0678
-1.425
-1.3891
2.5113
0.719
-0.0299
-0.3536
0.383
0.2659
-0.2017
-1.8356
-1.224
0.0965
-1.0156
0.4879
1.1164
0.1084
-0.3069
-0.0959
-0.0087
0.442
1.0845
0.0488
0.7854
0.1851
-1.0109
-1.204
1.2143
-1.23
1.0094
-0.1947
-2.0923
0.4793
-1.5717
0.7362
0.6888
0.9895
-1.5098
-2.3447
-0.4653
2.8864
1.1361
2.0693
-0.1703
1.5858
-1.7037
-0.4068
-0.1332
-2.7719
2.1585
-2.1672
1.7991
-0.3327
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
0366801F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
69.4419
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
97.128
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 16042759481309154056
10439779 11 18338499920362849714
10815517 723 17622452636291850898
11136131 41 18188197811033731312
11513181 2 17268914581091082693
11578080 2 13481716272056850302
11582403 64 16411524596481562112
12422481 6 18042949043386361016
12769317 202 18336820995992664678
13533116 47 18341044212155244743
13615921 28 18059844035842343069
14117953 113 17187563845945425773
14251764 38 18335139855482178439
14395042 70 15473729886649238337
14466204 15 18337664308816080098
14790565 3 18118695550496021612
14848178 96 18261669358906164871
15064981 194 18410019845215359983
15081414 286 18265064530691185950
15210252 30 18260834735502936918
1601671 61 18408605829806178742
20567600 299 18342453755169295482
20764821 26 18408890654524921569
21585483 110 17613712623264827653
21860390 5 18341896251477538478
221357 26 18341046410925733963
22749437 52 18262795302158351597
23536364 44 18126034721554307164
23559900 14 18412255134146013658
25265897 201 17844550833029216111
463206 1 18342461400501752801
46939830 39 17677348108372198364
5081480 168 17270073543546023991
508706 21 18114173151532552005
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
578.73
10.64
5.25
1.44
6.12
0.6
0.11
-0.61
-3.15
-3.33
0.41
0.9
-0.98
-0.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1278.08
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
307.3
Conformer
RMSD
7
2012.02.08
1.4
Diverse Conformer
ID List
6
2012.02.08
1
35
32
64
60
36
80
15
51
57
42
46
9
61
65
38
83
71
84
12
33
87
90
34
76
72
81
44
66
78
14
24
28
92
29
62
52
68
54
21
11
7
43
74
53
50
70
26
17
58
91
56
37
27
13
2
55
39
8
88
22
75
59
77
18
6
25
40
20
31
23
73
82
41
79
67
45
47
10
19
48
30
63
16
3
89
4
86
69
5
85
49
93
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
42
1 -0.56
10 -0.9
11 0.03
12 0.28
13 0.54
14 0.28
15 0.28
16 0.28
17 0.11
18 0.04
19 0.23
2 -0.68
20 0.41
21 0.7
22 0.18
23 -0.18
24 0.28
26 -0.15
27 -0.3
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
38 0.4
39 0.4
4 -0.68
40 0.15
41 0.4
46 0.15
47 0.4
48 0.4
49 0.27
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
6 0.05
7 -0.57
8 -0.57
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
19
1 1 acceptor
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 6 7 18 cation
3 6 8 17 cation
3 8 9 21 cation
5 1 12 13 14 15 rings
5 11 23 25 26 27 rings
5 6 7 17 18 19 rings
6 25 26 28 29 30 31 rings
6 8 9 17 19 20 21 rings
31
4
2
2
0
0
0
0
1
3