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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005092E900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
107.3745
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.601
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12013929 2 18335422383153138297
12559415 90 18060138726633780057
14251920 1 18335138695693295840
14251920 17 10375870775299229502
15061470 23 18343022207034222081
15274700 256 18131351904611325857
15343295 20 18201720666369187464
15343295 29 18261108566355856085
16728433 110 18273214232005797408
20580484 106 18131350804988421065
21057603 130 12103842355572574833
22082593 10 17418377991599697928
23581129 1 18409448098129516901
3092352 35 18409730695396029903
3991529 128 11025796500682120577
54131252 152 17989205976584578239
57828716 42 11167938066256400645
9663363 56 16702023084157593288
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
823.18
96.17
2.28
1.06
3.29
0.23
0.02
10.93
1.86
-0.93
-0.09
0.07
-0.07
-0.22
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1665.583
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
477.9
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
28
7
40
17
35
41
14
3
16
36
15
19
4
45
46
9
18
34
43
20
21
27
32
48
38
44
37
11
30
6
47
12
29
24
25
42
2
33
39
23
26
5
10
31
22
8
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
46
1 0.14
10 0.14
11 -0.28
12 -0.28
17 -0.15
18 -0.15
19 0.14
2 0.14
20 0.14
21 -0.15
22 -0.15
23 -0.14
24 -0.14
25 0.14
26 0.14
27 -0.15
28 -0.15
29 -0.15
30 -0.15
31 -0.15
32 -0.15
33 -0.14
34 -0.14
35 0.14
36 0.14
37 -0.15
38 -0.15
39 -0.15
40 -0.15
65 0.15
66 0.15
7 -0.14
73 0.15
74 0.15
8 -0.14
81 0.15
82 0.15
83 0.15
84 0.15
85 0.15
86 0.15
9 0.14
93 0.15
94 0.15
95 0.15
96 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 25 hydrophobe
1 26 hydrophobe
1 35 hydrophobe
1 36 hydrophobe
3 1 13 14 hydrophobe
3 2 15 16 hydrophobe
6 1 3 5 7 9 11 rings
6 2 4 6 8 10 12 rings
40
0
0
0
9
9
0
0
1
1