53384786
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16
8
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1
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39
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23
46
8
11
28
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13
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15
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19
20
45
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25
26
47
27
48
27
49
50
1
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2
2
1
1
1
1
2
1
1
7
4
8
11
28
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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50
3.6983
-2.0793
5.0323
-6.3411
-2.59
2.9375
-4.9518
-4.9532
-6.3995
-7.1555
-3.9315
-6.7045
-8.1555
-1.7396
-0.409
0.6503
-0.1887
1.9499
2.1612
1.0859
4.9447
4.7595
4.3098
5.8193
5.4485
6.4936
6.3082
-4.7225
-4.2841
-4.6351
-6.7859
-6.4889
-7.2131
-8.1718
-3.9538
-4.1349
-6.5206
-6.0911
-2.2566
-8.3938
-8.8447
-8.3581
0.4762
-0.9868
1.2227
2.5748
5.9808
5.3241
7.1644
6.8339
1.4517
-1.805
-2.4931
-0.0204
0.2246
-1.5993
0.2235
1.7196
2.0559
0.7443
-0.1233
-1.4324
-1.632
-0.6498
-0.1595
-1.0542
1.2028
-0.5991
0.7725
1.6653
-0.4569
0.8972
-1.5563
-0.8374
1.8592
0.1267
1.4755
-0.3267
1.9463
2.3296
2.7998
2.4729
0.2521
0.9276
-1.1931
0.4219
-1.8969
-1.9701
1.1383
-1.1265
-1.2747
-2.6995
-2.1215
1.936
2.7327
-2.5284
-1.8868
2.9206
-0.1758
2.2298
-1.4888
-0.2558
-1.0049
0.4885
0.7425
-0.831
0.0763
-0.244
-0.591
-0.4592
1.153
0.4867
0.8727
0.0558
-0.266
-0.4143
-0.4236
-0.6953
-0.8954
-0.7485
0.102
-0.184
-0.6577
1.1327
0.5695
1.8808
1.599
-0.848
-1.0814
0.6103
0.1157
-1.5992
-1.4388
-0.0964
1.3852
2.082
-0.4903
1.2182
1.0301
1.8149
0.1011
1.0123
-0.2839
-0.3538
-0.9116
-1.0343
1.3687
0.3652
2.6795
2.1771
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E965200000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
80.8699
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.686
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18409728503907505344
10165383 225 18130506427651069624
11719270 70 18409450284416122359
11796584 16 15575011567317994506
12166972 35 18410864278345503697
125118 31 18341896255661748417
12516196 113 18272371975300686241
13073987 5 18201445744568325145
13533116 47 17988366971011194566
13692114 37 17676208021677635539
13782708 43 17168148957532392715
13835254 42 17774732956666642352
13914758 101 17022897948481292869
14170010 4 18341615927393378093
14251764 18 17822292413439736308
14347424 109 17748821939167156132
14461889 52 18411138069029629771
15142383 8 17095517375258912628
15183329 4 17022906739783371681
15352257 5 10665236934109914985
15419008 42 18119238468457834655
15419008 91 18335968801656891061
1577012 14 17676779733764818485
1979834 28 18342741810805998206
20157964 124 17988644082274602622
20511986 3 18202271511580443647
20567600 234 18131067156125178296
21130935 74 18342463604041475923
21315759 40 15864072092060570499
21792934 111 18338508638951001880
21859007 373 18041830702083818037
220451 1 12751243584444791061
22149856 69 18200049373528134609
23081809 10 16805614672133609735
23522609 53 14130205931900363727
3004659 81 17894642439401075132
3383291 50 18040722498033130907
34797466 226 16200159806558465996
4072396 5 18409166615122171028
4073 2 17676779780439518971
4325135 7 13183017423752793281
4340502 62 18202283610904113086
465052 167 12324239443541744000
5104073 3 18341901731950259857
6441014 3 17259066190875737134
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
532.82
22.7
2.16
1.29
26.84
0.05
0.29
0.7
7.55
0.04
-0.43
-2.09
-0.05
1.69
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1138.076
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
296
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
3
49
70
13
61
6
30
93
54
48
88
66
109
81
46
55
107
15
77
113
35
82
102
63
106
10
24
16
27
90
91
96
62
79
12
83
89
4
92
18
52
51
67
44
32
76
110
95
42
1
69
101
80
97
112
47
28
39
5
60
31
72
43
71
50
17
45
22
11
87
84
40
99
20
111
74
58
75
14
73
33
57
105
34
9
25
21
19
59
64
7
65
85
103
56
26
53
68
86
38
98
23
2
104
37
108
78
8
100
94
41
29
36
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
33
1 -0.2
10 0.27
11 0.3
12 0.27
14 0.54
15 0.09
16 -0.15
17 -0.15
18 0.12
19 0.1
2 -0.57
20 -0.15
21 0.09
22 0.1
23 0.54
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.57
39 0.37
4 -0.81
43 0.15
44 0.15
45 0.15
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
6 -0.55
7 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
5 4 7 8 9 10 rings
6 15 16 17 18 19 20 rings
6 21 22 24 25 26 27 rings
7 1 6 18 19 21 22 23 rings
27
1
1
0
0
0
0
0
1
4