69318487
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
8
8
8
8
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
2
2
3
3
4
5
5
6
6
7
7
8
9
9
9
10
10
10
11
11
11
12
12
13
14
14
15
15
16
16
16
17
17
18
18
19
19
20
20
21
22
22
5
10
7
9
23
43
23
6
8
12
15
8
13
24
11
25
26
14
27
28
16
29
30
13
31
32
17
18
22
33
34
35
36
19
37
20
38
21
39
21
40
41
23
42
1
1
1
1
1
1
2
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
15
6
33
22
23
42
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
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27
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31
32
33
34
35
36
37
38
39
40
41
42
43
0.2219
-4.3808
3.4567
3.7188
-0.7399
-0.4097
-3.0787
-2.0744
-4.6416
0.3227
-6.0112
-1.414
-2.7484
1.7527
0.9762
-6.3521
2.2191
2.6155
3.5487
3.9451
4.4116
1.6275
3.0346
-2.308
-3.9012
-4.6204
-0.3161
-0.025
-6.0419
-6.7737
-1.1794
-3.5267
1.497
-7.3425
-5.6255
-6.3617
1.557
2.2645
3.9121
4.6173
5.4468
1.137
4.3905
0.6504
-0.421
-3.6743
-2.9446
-0.284
-1.6232
-0.8151
0.1199
0.9132
1.7341
0.9569
-2.5582
-2.1543
2.1824
-2.0699
2.3484
3.173
1.6083
3.5897
2.025
3.0156
-2.6789
-3.0932
1.161
1.2487
1.5817
2.5575
1.4446
0.2436
0.6205
-3.6078
-2.8871
-1.8552
2.3513
2.6861
3.0707
3.6264
0.8335
4.3606
1.5774
3.3396
-2.8864
-3.9689
0.9364
0.3545
-1.4732
0.6723
0.6888
0.4801
0.3959
0.6467
-0.0791
0.0155
-0.7391
0.229
0.1871
-0.0591
0.5189
-1.2411
0.805
-0.9928
0.7356
-1.0623
-0.1978
-0.4952
-0.3261
0.8507
-0.8172
0.7894
0.3578
-0.9857
-1.5716
-0.0264
0.0678
-0.008
1.4495
-1.707
-1.9869
-0.4186
1.538
-1.6693
1.4088
-1.7885
-0.2515
-1.4408
-1.4139
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0421B75700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
71.4384
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.653
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10050765 1 18410011061991824243
1100329 8 17907591224121601777
11370993 70 17909836762484340152
11578080 2 18113625590220352823
12173636 292 17834393801634176821
12422481 6 18116131394542452104
13540713 4 18260558840047732531
138480 1 18339933606479710874
14117953 113 18341046303762736926
14508225 48 17981613662823839454
14931854 50 18193306056109729542
14955137 171 17619949095549268771
15664445 248 18195811769267434418
167882 2 18410573998094531267
17980427 26 17896578662419940787
20554085 129 17987220296052402624
20612939 158 18338797811157875473
21279426 13 18340782532477423828
22393880 68 18198634404625378854
23419403 2 18042108895715732806
23559900 14 18341331102258287426
3298306 158 18340493386425059860
5265222 85 17902529408475758108
532947 4 18341060704576784742
5385378 56 18340219582291757689
59755656 215 18408887338900125932
9709674 26 17120589814196438948
9981440 41 18121498222092288714
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
449.85
11.12
5.41
1.06
14.52
1.99
-0.19
-9.22
-3.62
-7.01
-0.63
-0.22
-0.11
1.98
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
943.061
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
253.7
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
33
25
49
59
23
44
40
50
38
36
55
45
80
18
21
52
73
27
42
58
74
66
82
29
48
14
47
56
76
32
22
16
6
65
24
62
8
30
75
5
83
28
20
13
79
19
9
26
70
77
67
39
12
63
17
68
71
41
61
43
37
51
54
46
53
81
11
34
69
7
60
64
2
72
31
78
57
3
35
4
10
15
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.36
10 0.42
12 -0.15
13 -0.15
14 -0.14
15 -0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.14
23 0.71
24 0.15
3 -0.65
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.5
5 0.08
6 0.03
7 0.08
8 -0.15
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 23 anion
6 14 17 18 19 20 21 rings
6 5 6 7 8 12 13 rings
23
0
0
0
1
0
1
0
1
1