60196184
1
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54
8
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1
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1
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17
29
26
30
16
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10
18
36
15
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37
8
12
19
13
21
12
14
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11
31
32
17
20
33
14
34
35
18
22
23
38
39
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24
41
42
43
44
26
45
25
46
25
47
48
27
28
49
30
50
51
52
53
54
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
2
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2
1
1
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2
2
1
1
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1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
1
1
1
1
1
15
6
18
22
26
45
1
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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54
-3.603
3.4379
-0.7634
-1.1524
-1.7265
1.1324
3.2409
2.5506
1.1572
-3.1555
-3.8009
2.5443
1.1635
0.4668
0.5992
0.414
-3.9948
-0.8338
4.7258
-4.2081
3.2747
1.2844
-4.5961
-4.8092
-5.0034
2.6876
3.4262
4.7128
-3.8399
4.6688
-3.5713
-3.3545
3.1028
0.6102
-0.6133
-1.3764
2.0914
5.0218
5.2137
5.1133
-4.0621
2.587
3.808
3.9861
0.7797
-4.7789
-5.1256
-5.4714
3.0878
5.5657
-3.4668
-4.9102
-3.2747
5.3898
-0.4042
-2.0395
0.56
-2.0857
-2.0776
-0.6627
2.9887
4.1451
1.7681
-2.1808
-0.8337
1.8002
4.1129
2.9245
-1.9128
0.5026
-0.0073
-2.0382
2.9989
-0.4114
5.4295
-3.0509
1.2412
0.8372
1.6634
-3.1429
-4.2865
-3.8582
0.5035
-2.4835
-2.7074
-2.8105
0.9244
5.0045
2.9185
-2.0128
-0.6146
3.6918
3.2885
2.0108
-1.0429
6.2392
5.7451
5.3235
-4.004
1.9365
1.1665
2.6356
-5.3051
-4.4742
0.0263
0.6816
1.4334
-1.7158
2.1715
0.4232
-0.8894
-2.0806
0.1631
-0.3243
-0.2346
0.1283
-0.3092
-0.0269
-0.1787
-0.4533
0.2727
0.0538
-0.4723
-0.5433
0.9283
-0.8942
-0.3961
-1.4442
0.3666
-0.2633
0.7697
-1.6028
-0.4958
0.1657
0.363
0.7681
3.2458
0.7892
0.8396
-0.9021
-0.7708
0.5559
0.1757
1.1149
0.0028
-1.1904
0.5403
-0.6679
-2.3165
0.6346
-0.5359
1.1921
-0.4115
1.5816
-2.5882
-0.6208
0.2333
1.0138
4.1581
3.3959
3.1206
1.0292
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396855800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
88.1161
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.674
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10190108 129 17757855680971880523
11456790 92 17826247198848264673
12160290 23 17036995623840998127
12166972 35 18200580420485800739
12549972 3 17749400234922162497
12553582 1 18124616192408557847
12788726 201 17612020482641508667
13590594 115 18194116305014232888
138480 1 18410285887957844270
14040222 75 17981613662792250100
14466204 15 18194958763213950912
14790565 3 18120655996760587060
15463212 79 17837204149096961961
15664445 248 18271538511633931742
15927050 60 18195527219658200934
16087824 20 17834389026000465085
16993438 75 17400639320914867208
17627616 140 18339079396996737784
17980427 23 17702662142887681595
20101258 96 18050848815192848746
20739085 24 18342452587408150506
21796203 349 17978267921996652986
283562 15 17548130486434945375
3552219 110 17681297489868303006
4015057 19 18263350431029016255
513202 73 17548137731871258702
5171179 24 18193254339712523261
5385378 56 18338241573652827497
6004065 56 18266165142358013335
79837 15 17544196434051951578
9981440 41 17904475552044891235
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
583.95
10.81
7.08
1.57
5.84
3.69
-1.03
-0.22
-1.75
-14.09
-0.67
2.74
-0.18
-1.25
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1257.327
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
321.1
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
63
45
25
68
77
31
39
62
43
53
85
55
36
73
57
91
72
75
86
42
52
66
87
76
51
60
47
49
89
69
12
50
74
94
44
38
40
92
54
26
18
93
81
82
90
19
64
84
88
35
23
11
17
58
59
37
27
33
41
56
6
32
71
80
21
79
4
14
83
70
15
48
22
28
16
65
20
78
7
29
24
46
30
9
3
61
13
67
34
5
8
10
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
43
1 -0.36
10 0.44
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 0.12
16 0.54
17 0.08
18 0.62
19 0.14
2 -0.28
20 -0.15
21 0.14
22 -0.11
23 -0.15
24 -0.15
25 -0.15
26 0.09
27 -0.15
28 -0.15
29 0.28
3 -0.57
30 -0.01
33 0.15
34 0.15
35 0.15
36 0.37
37 0.37
4 -0.57
41 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
54 0.15
6 -0.54
7 -0.14
8 -0.14
9 0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 2 26 27 28 30 rings
6 11 17 20 23 24 25 rings
6 7 8 9 12 13 14 rings
30
0
0
0
1
1
0
0
1
10