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-0.0001
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00A844E100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
156.45
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
65.933
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 14579794281928977876
1100329 8 11783633017325613576
11578080 2 11209182976038601493
12058002 1 14615992468162862455
12156800 1 15614654145414432949
15439362 3 15256855933897377473
22121540 332 10319688007748916673
3380486 77 11071116682062252483
3493558 16 16232748356158793183
35225 105 16545525986466912588
57527306 92 9782322856291556786
57527452 28 14712256438131546841
9981440 41 16893660019990861786
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
843.76
4.85
4.85
4.85
1.69
0.91
-0.56
0.43
0.34
-1.02
0.21
-0.67
-1.34
0.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
2058.065
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
370.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
64
10 -0.14
11 -0.14
12 -0.14
13 -0.14
14 -0.14
15 -0.14
16 -0.14
17 -0.14
18 -0.15
19 -0.15
2 0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 0.43
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 0.43
40 -0.15
41 -0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.43
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.14
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.14
8 -0.14
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
5 1 2 3 6 9 rings
5 1 2 4 7 12 rings
5 1 2 5 8 15 rings
5 1 3 4 10 13 rings
5 1 3 5 11 16 rings
5 1 4 5 14 17 rings
6 10 13 22 25 34 37 rings
6 11 16 23 28 35 40 rings
6 14 17 26 29 38 41 rings
6 6 9 18 21 30 33 rings
6 7 12 19 24 31 36 rings
6 8 15 20 27 32 39 rings
41
0
0
0
0
0
0
0
1
1