67196307
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-6.2876
-4.7916
6.3672
4.99
-0.6921
4.6113
2.9376
-0.7569
5.7526
6.9777
6.4443
5.0338
5.8344
3.2782
2.3684
1.0226
0.6332
-2.8243
1.6205
-1.3328
0.0515
-3.7939
-3.2064
-2.938
-1.4865
-0.551
-0.2775
-3.853
-4.6163
-1.4826
-0.2234
-1.2091
-5.4976
-4.7345
-1.8117
-5.5568
5.6989
7.8
7.3278
7.0639
5.0563
4.3797
5.5254
6.8524
5.9862
2.6732
5.0619
1.3855
-2.6254
-4.2674
-3.0142
-2.1241
-2.929
-3.8775
-2.0202
-0.7761
-2.1727
0.1931
-3.2103
-4.6141
-1.9634
-0.7812
-0.4852
0.8402
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0.0605
1.7936
0.5481
-2.3191
-2.2249
0.1758
-1.4734
-1.2009
-0.7188
0.1548
1.1498
1.4428
-1.1916
-0.1654
0.8696
0.5411
-0.7935
-2.3784
-1.754
-1.9284
1.6069
-1.1978
-3.0677
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2.1966
2.0409
-0.2191
-1.1033
3.2203
1.7575
3.0647
-0.0301
0.8542
3.6544
0.9486
-1.5666
-0.4548
0.693
2.048
2.2242
1.7469
-0.4124
-1.5111
1.2053
1.9112
-2.6015
-2.814
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-3.3465
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-3.1703
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-1.6641
-0.5305
-0.0117
1.607
-0.2573
-1.8414
3.6902
2.333
0.7056
1.9041
3.4048
4.4512
1.7843
1.9835
-2.1621
-2.3982
1.8499
-1.6067
-0.0003
0.0848
0.4728
0.2415
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-1.1108
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1.6894
0.1171
0.2621
0.3815
0.3528
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0.2037
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0.5343
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0.5868
1.6934
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1.8185
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0.775
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1.9914
0.9057
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0.8803
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0.7954
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0.1623
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2.3942
1.936
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0.3026
2.7775
0.1845
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0.4742
1.6268
0.4642
2.1267
2.4689
1.4823
2.6976
-2.2144
1.5687
-1.2578
-2.7154
-2.117
-2.182
2.9911
1.0151
0.0155
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0401559300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
154.1146
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.821
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 18408041802411603843
10290309 65 18335985260082429759
10906281 52 18271255936406796091
11505856 67 17559140729815071096
12156800 1 16403718785948382797
12788726 201 18341891853372387778
13782708 43 13840528646044137904
14068700 675 18340485664201092308
14294032 229 18269289971268030536
14840074 17 18411992363757060722
14856354 85 18342459283056047679
14932701 244 15430027756086518237
14955137 171 18125170573954821811
15183329 4 18342453759532984118
15276724 80 18409730668587178076
15328829 1 18114477712122230212
15685185 35 17317065837974166068
18603816 31 15626219087861544244
19958102 18 18271248210171834366
21236236 1 18342460287920372744
21304303 64 17168431574696137084
21792964 463 17313403205538019468
21814621 53 16733259041271397170
23559900 14 17703225234511577728
25147074 1 18261675875289372850
2818148 4 17754469168394374087
350125 39 18411698794938798416
504579 68 18113913645941327606
6009941 240 17385443211568220763
7226269 152 18412260627567356123
7237137 82 18409166623670070124
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
693.76
15.02
3.75
1.89
17.49
0.69
-0.19
-1.96
-1.36
-3.33
0.31
-0.26
0.3
-1.53
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1503.976
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
382.5
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
69
13
19
73
92
60
24
59
71
58
54
83
101
105
77
56
74
91
88
68
27
67
40
102
39
76
47
46
65
18
78
15
95
66
81
86
16
34
32
42
41
37
80
51
2
48
96
94
21
64
90
25
104
3
100
38
52
93
11
55
89
75
70
62
26
87
84
35
106
12
61
82
6
72
99
97
29
50
43
9
31
57
98
103
8
17
49
85
20
63
30
53
33
14
79
7
28
45
22
5
36
44
10
4
23
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
42
1 -0.19
11 0.28
12 0.37
13 0.28
14 0.41
15 -0.15
17 0.12
18 0.2
19 0.16
2 -0.19
20 0.57
22 -0.14
25 0.3
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.14
32 -0.15
33 0.19
34 0.19
35 -0.15
36 -0.15
4 -0.68
45 0.4
46 0.15
47 0.4
48 0.15
5 -0.57
58 0.15
59 0.15
6 -0.84
60 0.15
61 0.15
65 0.15
66 0.15
67 0.15
7 -0.62
8 -0.48
9 0.37
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
11
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
3 18 23 24 hydrophobe
3 6 7 14 cation
5 6 9 10 11 12 rings
6 21 26 27 30 32 35 rings
6 22 28 29 33 34 36 rings
6 7 14 15 16 17 19 rings
36
2
2
0
0
0
0
0
1
1