44246403
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26
9
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33
11
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17
38
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37
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2
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1
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1
1
2
5
10
1
2
3
4
5
6
7
8
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10
11
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-1.139
3.1673
-4.0682
-4.3129
3.1891
1.3285
0.1508
1.1459
3.4447
2.2509
1.236
2.4622
4.4191
-0.9066
4.1075
2.2492
0.0817
-1.8113
5.3771
-2.5292
-1.9348
-3.3706
-2.776
-3.494
-3.8853
-4.3823
4.2858
3.7322
2.083
3.1497
4.9939
5.0662
0.6739
-0.4468
-1.527
3.5774
3.4571
1.1114
5.9145
6.0479
5.1336
-2.41
-1.3924
-2.8242
-4.5119
-4.2351
-2.8517
-5.0775
-3.4146
-4.7962
-4.1246
-2.9422
-0.1018
2.4926
1.1185
0.4344
-1.6994
-3.3291
-0.3199
-1.2146
-0.8322
1.3084
1.9004
-1.1952
3.3587
-2.5588
-2.9803
-0.2178
4.1926
-0.6119
1.0839
0.2958
1.9916
1.5975
-1.4491
3.8026
-0.6521
-0.4629
2.3344
1.1894
1.8169
1.5186
0.6999
-0.7766
-2.0124
3.4253
3.803
-4.254
4.1781
3.8159
5.2332
-1.6288
1.4039
2.9841
-1.5905
-2.1652
-1.6381
4.3805
4.3137
3.7867
0.5703
-1.4606
-1.7177
-0.751
-0.2379
1.2789
0.9529
-0.4444
-0.4316
-0.1131
0.7031
1.0254
-0.2857
1.8486
-0.6128
-0.7411
0.3745
1.1555
-0.6897
0.0262
1.6413
-0.6171
0.9976
-0.1315
-2.1488
-0.1912
0.1921
-1.4803
1.0741
1.8735
0.6454
-1.0866
2.0003
2.7525
2.2295
-1.5707
0.1484
-0.8641
0.264
-1.4685
-0.9264
-0.3156
2.5267
1.432
-3.0357
-1.3973
-2.4588
-0.8091
-0.2389
0.8228
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
02A3258300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
89.7841
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.941
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
105312 117 18263654025235306268
10756046 5 18129653106952150055
11477941 20 17332252399465945388
12363563 72 14188421769908769203
12788726 201 17684357743865267106
12892183 10 11098441221150094951
13103583 49 8141819329506622060
13134695 92 17391054959517991778
13383661 66 15837902791516834654
13583140 156 17903652782988646891
13947920 24 17978507864502421538
14251764 38 18407755945687335272
14713325 29 18048889781682815026
15210252 30 17610359146747742804
16988056 13 17830733154101461284
17492 54 18047730875010162439
17980427 23 17973974320347512722
22393880 68 18059852844450502060
22907989 373 18052544558032439618
23522609 53 17844532111874050817
23559900 14 17630027274921950347
238 59 18339929194941766619
2838139 119 18335138730749879716
312425 83 18343022151151973573
3380486 145 17831318442317114763
340366 18 17841705210799470575
4280585 95 17412758207128702726
4409770 3 17908143531673304658
474 4 18336263431853925097
484985 159 10446559451264166721
5372103 7 17388226139738405741
633830 44 18189613852602176769
7399639 24 18117582784018941243
9981440 41 18337668732495108778
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
501.39
9.59
5.53
1.55
5.1
0.14
-0.12
12.22
-4.41
1.54
-0.95
-1.23
-0.36
-0.18
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1044.781
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
288
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
36
52
58
55
72
92
57
30
90
94
64
51
77
67
46
28
70
93
50
73
39
71
56
76
48
59
33
74
5
79
20
53
23
31
82
45
13
47
17
44
81
37
66
25
42
86
29
27
78
40
88
26
84
9
61
38
32
34
12
54
21
87
80
15
43
85
3
91
10
62
89
63
18
69
83
6
41
24
2
19
60
75
65
49
14
35
22
4
16
11
68
8
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.38
10 -0.12
11 0.21
12 0.64
13 0.27
14 0.44
16 0.62
17 0.5
18 -0.14
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
25 0.28
26 0.28
3 -0.36
33 0.4
38 0.37
4 -0.36
42 0.15
43 0.15
44 0.15
5 -0.81
6 -0.87
7 -0.47
8 -0.49
9 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
1 8 donor
6 18 20 21 22 23 24 rings
6 5 6 9 10 11 12 rings
6 7 8 10 11 16 17 rings
26
0
0
0
0
0
0
0
1
8