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-11.2697
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8.6703
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3.8454
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1.3707
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-15.0337
14.087
14.863
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12.3489
12.1622
10.7542
-11.4627
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10.2864
12.2597
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396BE2700000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
109.3535
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.825
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12013929 2 17022901268438239453
12559415 90 17275387594510813617
14251920 17 11815896760409009294
14359421 15 17241035515609958074
15061470 23 15410899548377742225
15219723 13 18334574616702286746
15343295 20 17418093231726806880
15538507 75 18408605855217201938
16728433 110 11672060857272493622
20105231 36 15502373435229994944
20501277 279 16877943836621666483
21057603 11 17846777442718091647
21057603 43 18130795495112680118
3430473 40 18408040706726549262
44389302 135 18334858333314029719
54131252 152 17968094249529730715
57303763 39 8070018962331675689
57828716 72 14189575226046032953
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
867.31
85.97
2.05
1.79
2.27
0.47
0.14
7.29
36.76
-3.45
0
1.26
-0.61
-2.76
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1782.415
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
500.2
Conformer
RMSD
7
2012.05.21
2
Diverse Conformer
ID List
6
2012.05.21
5
3
87
63
54
80
51
89
77
66
52
16
43
84
83
45
39
53
90
13
17
50
33
59
48
88
95
7
21
12
23
74
24
11
60
55
6
1
30
82
58
29
22
68
62
49
20
46
86
70
18
4
28
67
73
44
26
36
61
93
2
19
25
40
92
99
85
96
10
31
41
32
9
72
47
35
42
37
71
78
56
27
98
79
97
8
81
57
15
94
34
64
65
75
38
14
91
76
69
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
47
1 -0.3
10 0.09
11 0.09
16 0.09
17 0.09
18 -0.19
19 -0.19
2 -0.3
24 -0.15
25 -0.15
26 -0.14
27 -0.14
28 0.14
29 0.14
3 -0.56
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.14
37 -0.14
38 0.14
39 0.14
4 0.09
40 -0.29
41 -0.29
42 0.42
43 0.42
5 0.09
6 -0.04
62 0.15
63 0.15
7 -0.04
76 0.15
77 0.15
8 0.09
84 0.15
85 0.15
86 0.15
87 0.15
88 0.15
89 0.15
9 0.09
96 0.15
97 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
14
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 29 hydrophobe
1 3 acceptor
1 38 hydrophobe
1 39 hydrophobe
3 8 22 23 hydrophobe
3 9 20 21 hydrophobe
7 1 4 7 8 11 13 14 rings
7 2 5 6 9 10 12 15 rings
43
4
0
4
8
8
0
0
1
1