8069840
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26
17
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37
19
21
40
10
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11
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28
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16
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36
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48
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5
10
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2
3
4
5
6
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48
-0.7608
-4.7264
-0.3853
-2.6436
1.9535
5.4305
0.83
3.1145
-5.0186
-4.1675
-2.7525
-2.4198
-3.3815
-6.5037
-4.813
-1.6146
-0.4641
-1.624
1.9541
-0.3226
4.4134
1.1093
5.1159
5.5055
6.1212
6.0501
-4.5626
-4.2312
-3.2604
-3.2483
-7.1307
-6.8225
-6.7081
-5.1656
-5.3543
-3.7607
0.9985
-0.6693
-0.9646
3.0457
4.9831
4.2997
1.7659
1.4755
1.1944
5.3736
6.5615
6.3761
1.6637
2.0885
-2.7149
-2.7676
1.5753
1.8252
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1.0263
-0.2234
0.1563
1.4627
2.5992
0.6923
1.4867
-0.6995
-0.0082
-2.1206
0.3646
-4.1274
0.1313
-4.5903
0.5204
-0.1955
0.7419
1.9563
-0.7067
-0.9465
3.2223
3.236
1.5656
-0.1314
0.4153
0.7311
2.4207
1.6851
-1.4192
-4.3478
-4.6408
-1.4084
-0.6442
0.9901
-4.0691
-4.3577
-5.6675
-1.2549
0.5557
2.955
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0.3645
-1.1615
0.0314
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0.5243
0.1808
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-0.3955
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0.3276
1.9764
-0.1582
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0.0824
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0.1996
-1.3361
0.0345
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1.0123
1.8756
1.2337
-0.7225
1.001
-1.2841
0.4884
0.5415
0.9749
-0.7131
2.6866
2.1654
2.2035
-0.4838
1.2151
-0.5245
-0.816
-1.8577
-2.0059
0.7391
-0.971
0.2017
1.1787
2.8445
1.4851
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
007B22D000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
52.4737
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.854
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18334297595479892384
10074138 170 18188207731485623395
10319926 262 18340476855903098194
10692045 39 18269551642424488514
11045977 3 18202282541921531736
12035758 1 18339092561588556105
12107183 9 18335126563434188546
12422481 6 17749385910858174118
12523318 42 18267295624884022162
12616971 3 17167858703795451452
12633257 1 18335423503944846092
12788726 201 17755877655416585070
12838862 33 18408877427070187277
12925494 130 17904759973127294301
13140716 1 18193859226311801345
13533116 47 18129668483130365790
13540713 5 17825676826674079380
13914758 101 15647044937957131317
14466204 15 18409168813691843241
14844126 61 18118962731056810226
15537594 2 17458340849943945250
16120349 306 18334286574509356938
16728300 4 17314770928766004624
16994733 274 16558757776305819889
17913733 40 18338520733673664899
1813 80 16081370722594110060
18222031 100 8502365603339890260
20554085 129 18271512131421800059
212916 134 18411694379384993466
21424621 283 17774454780535570609
21859007 373 17750217141449034749
22122407 14 16630530686852848552
221357 26 8574715702474162140
22224240 67 18412831274851388073
23559900 14 18270134443800713358
25147074 1 17750805539531414908
255183 313 18341906233419266835
255183 451 9366183750487919633
2838139 119 16630519614300623392
2916195 48 18131069307645707193
3680242 22 18335140878164735344
3882209 13 17118583209396981102
4340502 62 18412265004260428094
5104073 3 18117848694471878065
5364581 5 17981031227131687592
5385378 56 18267031561319704947
58807428 26 18335144176261904854
6371009 1 18408038524787847637
7237137 82 11383843644615256915
9981440 41 18335143068471417003
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
499.61
14.89
3.98
1.28
10.96
6.55
-0.41
-11.55
-6.38
-0.59
-0.33
1.07
-0.6
0.54
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1050.567
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
285
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
48
11
78
45
99
67
58
95
39
69
101
14
77
51
16
74
60
36
6
28
84
49
87
30
52
62
73
97
50
15
57
46
89
26
44
63
34
70
102
92
41
76
53
72
59
81
23
65
4
56
54
88
12
71
33
38
8
79
18
68
82
9
37
80
91
83
40
27
61
98
94
20
64
47
42
24
93
86
5
21
90
55
96
31
43
10
22
7
25
85
19
32
75
66
3
17
29
100
2
13
35
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
28
1 -0.08
10 0.18
11 -0.18
12 -0.14
13 0.46
16 -0.09
17 0.1
18 0.81
19 0.69
2 -0.56
20 0.28
21 0.48
23 -0.04
24 -0.15
25 -0.15
26 -0.01
3 -0.43
37 0.37
4 -0.57
40 0.37
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.28
7 -0.49
8 -0.73
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 9 14 15 hydrophobe
5 1 11 12 16 17 rings
5 6 23 24 25 26 rings
6 2 9 10 11 12 13 rings
26
0
0
0
0
0
0
0
1
7