53383616
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64
1
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2
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5
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7
12
30
3
1
20
13
53
25
60
27
2
1
2
5
10
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4
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4.176
-0.3613
-0.8034
0.3761
7.5886
7.6138
6.556
6.2453
5.1449
5.3175
3.793
8.978
3.2468
3.1135
-5.6487
-6.8639
-4.9472
-7.5131
-3.6876
1.8611
-8.7049
-2.9988
-9.4105
-1.7632
1.3973
-0.4824
-0.0387
-10.5506
-1.6335
7.2936
7.909
8.3708
6.953
6.3505
6.0851
6.2512
9.7005
8.9658
9.3358
3.7749
2.2425
2.7748
-4.9294
-5.9604
-6.5533
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1.1964
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2.0515
-11.3182
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-2.3025
-0.1281
-4.7169
-0.5685
-3.5597
1.1622
2.1551
0.0244
2.8326
1.8395
0.5985
1.8889
0.5794
0.6703
3.0214
-0.0149
0.6623
-1.0067
1.6588
-1.6284
0.2153
2.3636
-2.6278
3.3503
-3.2615
-0.9946
-2.7048
-1.3892
4.1054
-4.5269
1.7277
1.6132
2.9307
-0.722
-0.4826
3.6029
3.3304
1.375
-0.0985
0.0187
3.8868
3.3422
2.736
0.7544
-0.5395
1.1832
-0.0993
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1.1335
2.4063
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0.9308
2.8987
1.6139
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4.0773
2.8107
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3.4135
4.6898
4.7932
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0.2402
0.6615
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0.4417
1.0565
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0.8391
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0.2718
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1.3053
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0.3893
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0.7163
0.0687
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0.0642
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0.9968
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0.3314
0.2276
1.9516
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0.0284
0.1407
1.7882
0.3876
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1.5154
2.1651
0.4352
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0.6968
1.3009
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1.6194
1.0298
1.0024
0.3486
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-1.1282
-1.8137
1.3743
1.8678
0.2532
-0.0294
-0.5199
1.0428
0.3491
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
032E91C000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
29.541
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.617
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10533779 1 18342734075802851153
11475781 23 18059585710475042644
12107183 9 18261105335670115062
12522641 68 18060701702331060695
131240 88 18339652144773264993
13248334 5 18123191200071173607
13383668 40 18270685265162558606
15152005 290 18412262840224658271
15183329 4 17897146130842409654
15439362 3 18341616984188286455
15890870 6 18412263926735807321
19302320 297 18187090555105978813
19304671 126 17988373551122398165
20580484 21 18266743467656018063
20691028 202 18338796831589282221
21130935 74 18119239817784791034
21362267 2 17900257500517522557
23522609 53 17460609253932444548
23523787 8 15697993016995777951
23523788 1 13695863680621646203
23559900 14 17756130543396409054
23569914 152 17914643595550902340
25242607 90 10953748828667785221
2835820 83 8574417731114526457
3918712 181 18342457024283655441
393628 194 18410293645059717205
4073 2 17244698207521395154
4760202 70 10087631642020918970
5104073 3 17753882016247602946
54039377 194 8502366746751036185
7226269 152 18201725110120196114
99344 41 18410293606014081569
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
574.22
31.08
5.82
1.01
40.3
4.25
0.02
-49.07
10.5
10.14
0.36
-0.74
-0.3
-2.65
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1179.47
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
333.7
Conformer
RMSD
7
2011.09.13
1.4
Diverse Conformer
ID List
6
2012.02.08
1
81
66
47
33
67
31
9
51
41
77
20
39
46
63
78
96
6
83
15
92
82
54
25
35
50
27
26
64
17
75
90
11
8
53
37
22
7
55
88
73
52
89
71
93
74
45
80
28
85
84
91
44
12
16
60
70
49
95
61
68
34
76
24
86
62
29
43
97
42
48
10
32
79
38
59
72
40
87
57
23
19
56
36
14
58
30
69
94
2
3
13
21
4
18
65
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.28
10 -0.04
11 -0.18
13 0.09
14 0.18
2 -0.02
20 -0.11
22 0.18
24 -0.18
25 -0.14
26 0.2
27 0.64
29 -0.01
3 -0.57
4 -0.41
53 0.15
60 0.15
64 0.15
7 0.18
8 0.18
9 -0.18
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 9 10 11 13 rings
5 2 4 24 26 29 rings
6 5 6 7 8 9 10 rings
29
1
0
1
1
1
0
0
1
3