448438
1
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100
8
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44
5
7
6
8
15
75
16
76
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9
19
8
10
20
11
17
12
18
13
21
22
14
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24
15
45
46
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27
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79
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84
33
85
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86
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89
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90
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100
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1
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2
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1
2
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5
1
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7
19
2
1
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2
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2
1
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1
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1
1
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2
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1
1
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3
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11
53
2
1
16
4
14
12
54
2
1
19
5
61
25
77
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1
20
6
62
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78
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1
27
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85
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2
1
28
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86
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87
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2
1
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32
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90
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2
1
37
35
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97
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2
1
38
36
40
42
98
44
2
1
43
41
99
44
100
42
2
1
2
5
10
1
2
3
4
5
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100
11.9895
-11.8097
14.759
-15.8821
11.7743
-11.701
12.6862
-12.6106
12.3321
-12.2421
14.1721
-14.0805
13.8269
-13.7864
14.6869
-14.4718
12.1928
-12.1752
10.4842
-10.4885
11.5303
12.1448
-11.6673
-11.7919
9.2728
-9.2256
8.0057
-8.0019
8.1546
-8.1535
6.7838
-6.7558
5.4892
-5.4836
4.3112
-4.3037
2.9773
-2.9689
2.908
-2.8982
1.9018
-1.8934
0.5016
-0.4931
14.4623
14.6604
-14.4616
-14.5921
13.897
14.2579
-14.1769
-14.0852
15.7122
-14.2169
12.316
12.7639
11.1396
-11.1105
-12.3769
-12.7262
10.5854
-10.6681
11.5418
11.9557
10.482
11.0936
12.682
12.5105
-11.8819
-12.1218
-10.5865
-12.187
-12.1325
-10.6998
15.3485
-16.1081
9.2097
-9.0768
8.6848
8.7032
7.2212
-8.7152
-8.7089
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6.7405
-6.6724
5.4762
-5.4825
4.3312
-4.3185
3.4048
3.3929
1.8898
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-1.88
2.0717
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0.2531
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0.2321
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0.9378
2.04
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0.459
1.213
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0.4379
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2.3888
1.6631
-1.0257
-2.4471
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0.565
0.8788
-0.9399
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006D7B600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
120.2027
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.05
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12013929 2 11024104360961245572
12013929 94 18260546711070371269
12559415 90 12035445034857341687
14251920 1 18410856559639789576
15061470 23 16660359251386407724
15274700 256 17917993876807087705
15343295 29 11959731561221440537
16728433 110 10881407530939497630
21057603 130 17312820503409687703
23581129 1 18409448085250006776
24893992 56 17822007611425106952
3092352 35 18410855460128161804
3991529 128 18201999927976562958
57303763 39 18271522087763426263
59584819 82 18114465670369406251
9663363 56 12468356851414234086
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
882.02
102.74
1.67
1.61
3.42
0.24
-0.24
14.9
5.3
3.01
-0.05
-1.97
-0.13
0.53
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1823.969
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
506.3
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
26
42
79
6
4
96
20
3
43
61
64
23
13
50
39
48
46
47
8
19
63
72
35
40
11
45
60
92
7
76
89
25
2
22
32
82
85
84
15
88
51
30
58
31
21
78
34
66
87
75
49
97
24
12
37
57
33
56
94
10
69
71
67
81
28
86
14
54
74
17
59
55
90
93
27
95
9
29
5
41
53
77
16
36
70
44
52
80
83
18
65
62
91
68
73
38
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
54
1 -0.3
10 0.09
100 0.15
11 0.09
12 0.09
15 0.28
16 0.28
17 0.09
18 0.09
19 -0.19
2 -0.3
20 -0.19
25 -0.15
26 -0.15
27 -0.14
28 -0.14
29 0.14
3 -0.68
30 0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.14
38 -0.14
39 0.14
4 -0.68
40 0.14
41 -0.15
42 -0.15
43 -0.15
44 -0.15
5 0.09
6 0.09
61 0.15
62 0.15
7 -0.04
75 0.4
76 0.4
77 0.15
78 0.15
8 -0.04
85 0.15
86 0.15
87 0.15
88 0.15
89 0.15
9 0.09
90 0.15
97 0.15
98 0.15
99 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
12
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 1 acceptor
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 39 hydrophobe
1 4 acceptor
1 4 donor
1 40 hydrophobe
3 10 23 24 hydrophobe
3 9 21 22 hydrophobe
7 1 5 7 9 11 13 15 rings
7 2 6 8 10 12 14 16 rings
44
6
6
0
9
9
0
0
1
1