60592208
1
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52
8
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8
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6
6
6
6
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6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
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1
1
1
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20
23
5
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11
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42
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45
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21
46
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51
52
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
5
4
7
9
24
3
1
14
11
42
15
43
16
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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51
52
2.3111
-3.7149
-5.7136
3.1249
4.5502
2.7729
4.8369
2.7386
5.039
2.3961
2.1123
4.3648
2.4283
0.7205
-0.3027
-1.719
-2.0567
-2.722
-3.3974
-4.4006
-4.0628
-2.6301
-6.6759
5.11
1.8236
3.5078
5.9182
4.3733
3.7231
2.0308
6.1261
4.8012
4.594
3.109
1.3994
3.2753
4.6677
4.8042
1.7044
2.179
3.4223
0.5538
-0.1141
-1.2604
-2.4759
-4.7874
-3.0659
-2.0071
-2.0481
-7.6655
-6.626
-6.5967
2.2479
-1.9147
-0.0489
0.3023
0.6263
-0.9899
1.8737
-2.1008
0.8183
-3.4648
1.1402
1.7282
-4.5617
0.6093
1.4621
1.0634
-0.2505
1.9994
-0.6285
0.3075
1.6215
-2.8086
0.9683
-0.2166
-0.9379
-1.2386
2.0598
2.7661
-2.1647
-1.8674
0.9529
-0.0557
1.6943
-3.7094
-3.4279
1.6499
2.604
0.8423
-4.3618
-5.5271
-4.644
-0.4469
2.5295
-0.9493
3.0273
2.4011
-3.7868
-2.9422
-2.5094
0.5101
1.778
1.3345
0.9681
-0.5787
-0.0769
-0.0086
-0.0137
-0.5828
-0.8594
0.4615
1.4183
-0.1421
0.4673
-2.3005
0.9108
0.3706
0.2123
0.1361
-0.1885
0.388
-0.261
-0.0091
0.3152
-0.8213
0.1946
-0.4379
-1.1264
-1.3593
-0.8647
-0.4244
0.9428
1.2642
1.436
2.0344
1.8999
-0.938
-0.5968
-2.3635
-2.8835
-2.7698
1.7073
0.4596
1.3619
0.5196
0.1217
-0.4101
0.6434
0.5233
-1.0505
0.0698
-1.6997
0.0959
-0.5414
1.2239
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039C905000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
70.8071
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.451
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18342455997342976455
10759866 29 18411142415678607118
12107183 9 17693382135821261993
12236239 1 17967250923124743861
12616971 3 17749101231667205020
12788726 201 17560808671662689593
12839892 36 18266436807634649474
13533116 47 18341610370227806691
14617045 38 18341338859390541335
14863182 85 18410008819918168754
15250474 111 18341599434993729495
15537594 2 18272377502944662743
16993438 75 17898862506610361658
1813 80 17458632172700664093
20567600 347 18407757049932189842
20645477 70 18262236612559228570
21033648 29 14189288197750455305
21054139 6 18340201994590558310
21421861 104 18261946333058174338
22393880 68 18272937167237273934
23366157 5 18115874001442218250
23559900 14 18197773315311906226
239999 70 17632298999595544644
3004659 81 18337956675703148366
338550 245 18409445891276358934
34797466 226 17703519890595960324
3545911 37 18343300370638594281
5104073 3 18198627640468651905
5309563 4 17762338420143859451
59755656 215 18411980251949454797
6433294 58 18341048514932441722
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
450.74
13.31
3.93
1.14
10.67
5.89
-0.37
-4.5
-0.73
-3.72
0.27
-1.67
-0.38
-1.79
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
901.944
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
267.1
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
57
56
100
93
76
73
90
78
84
6
54
18
59
45
62
66
74
91
97
5
7
32
75
104
55
11
3
101
49
39
105
14
27
65
98
50
41
40
26
88
103
79
52
53
64
4
82
34
19
89
70
92
63
69
2
77
17
35
43
15
9
83
96
81
47
23
68
80
99
38
33
37
24
42
16
20
10
60
29
61
30
67
21
13
51
31
58
8
85
71
44
106
22
102
72
48
12
86
46
95
36
25
94
28
87
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
22
1 -0.57
11 0.62
14 -0.14
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.08
21 -0.15
22 0.28
23 0.28
3 -0.36
4 -0.66
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 0.3
6 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
6 16 17 18 19 20 21 rings
23
1
0
1
1
1
0
0
1
1