66830862
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19
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27
28
29
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31
32
33
34
35
36
16
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
1
1
1
2
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18
10
11
14
36
14
6
9
10
6
7
19
20
21
22
8
23
24
12
14
25
11
13
15
16
26
27
28
17
29
30
31
32
18
33
18
34
35
1
1
1
1
2
1
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1
1
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1
1
1
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2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
8
7
12
14
25
3
1
2
5
10
1
2
3
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36
-3.3772
3.6376
3.7334
-1.2306
1.2838
0.1322
2.6654
3.8129
-1.9085
-1.8593
-3.1433
5.1678
-1.462
3.7195
-1.363
-3.981
-2.2943
-3.5333
1.2239
1.1489
0.1232
0.2918
2.7159
2.7796
3.7502
5.2897
5.986
5.2754
-0.5045
-0.3659
-2.0123
-1.3092
-4.9465
-1.971
-4.1633
3.5858
1.579
-1.3274
-1.8947
1.0152
0.6781
1.1545
0.9203
0.4589
-0.1811
2.0408
-0.0649
0.7633
-1.417
-1.0344
3.4252
-1.1772
-2.5291
-2.4097
1.203
-0.3852
0.5916
2.1986
0.3967
1.9906
0.9926
1.8396
0.4198
0.2607
-1.5391
3.4624
4.0696
3.8608
-1.0926
-3.4982
-3.2884
-2.2941
-0.8224
-1.7927
0.4014
0.3458
0.0823
0.9762
0.7055
-0.2048
0.279
-0.1856
-0.3471
0.4363
0.7679
-0.47
-0.2479
-0.51
0.6076
-0.0213
-0.8791
-0.1406
1.9178
1.2663
1.6687
0.9181
-1.1612
0.5953
-0.2061
1.4039
1.2632
-0.698
-0.8501
0.755
-0.9983
0.9785
-0.1344
-1.9506
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03FBC20E00000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
29.8307
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.575
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18410856572825677166
10764073 3 17112183613698997019
12173636 292 18191018997997212333
14386348 63 18272372013717885050
14790565 3 17907580225354110225
15352361 1 18339078306064430114
15635459 17 18202288026220352366
17870717 6 18341342101900965726
19141452 34 18129384955286037159
20374829 77 18338228383776613027
20403669 9 18341896324333596407
20645477 70 17846779577378795302
20693207 138 18129393626608470748
20871999 31 18334004021611613165
21665056 4 18120938308796607665
22393880 68 18338522928882312870
23402539 116 18335410288013860925
23557571 272 18410290341369698064
23559900 14 18340758295892816720
2871803 45 18410574020023223834
4214541 1 18409164390213157904
4921388 177 18187087256169324099
58051976 378 18337673113652030156
633830 44 16081662058552182356
7364860 26 17617094055031840849
81228 2 18335421300610870489
9709674 26 18413672396455699774
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
357.56
9.37
3.11
0.99
10.21
0.72
-0.2
-3.15
-1.54
-2.67
-0.06
0.43
-0.17
1.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
731.942
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
208.9
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
3
82
41
93
65
91
4
32
54
66
8
85
44
46
10
42
16
70
58
30
35
51
80
63
45
75
64
88
20
43
5
78
27
73
31
95
94
18
56
89
83
39
40
38
17
48
2
69
9
59
79
60
49
71
23
84
50
37
6
14
53
92
72
7
13
22
29
86
90
87
11
12
81
52
76
62
1
36
57
55
19
67
24
61
77
34
26
47
21
25
74
15
68
28
33
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.08
10 0.19
11 0.04
13 -0.15
14 0.66
15 0.18
16 -0.15
17 -0.15
18 -0.15
2 -0.65
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.5
4 -0.18
6 0.51
8 0.06
9 0.33
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 14 anion
5 1 4 9 10 11 rings
6 9 11 13 16 17 18 rings
18
1
0
1
0
0
0
0
1
1