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14
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8
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1
1
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1
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1
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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60
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00002A9F00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
-4.926
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
0
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10708813 3 18194686956092292980
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12596599 1 18338226180485219078
12788726 201 17623585550012176127
13140716 1 18338517563639595435
13583140 156 17894628124554879255
13965767 371 17547865048781663768
14787075 74 18187374254928158803
14955137 171 18261686904011358986
17980427 23 18196641012126010896
20600515 1 17417818378234211793
20764821 26 16320337857492523652
20905425 154 18124891070425959697
23419403 2 16822144562384249937
23557571 272 17488755612920393102
2818148 4 17981331397863225003
35225 105 16601035303383441039
392239 28 18058145346185306448
445580 8 18342184345077342939
463206 1 18337668741296091275
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
567.97
6.68
4.83
2.57
0
0.01
-0.6
0
1
0
-0.21
0
0
-1.72
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
1000.023
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
369.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
1 0.76
10 -0.59
11 -0.59
12 -0.59
13 -0.08
14 -0.08
15 -0.08
16 -0.08
17 -0.08
18 -0.08
19 -0.08
2 0.76
20 -0.08
21 -0.08
22 -0.08
23 -0.08
24 -0.08
3 0.76
4 0.76
5 0.76
6 0.76
7 -0.59
8 -0.59
9 -0.59
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
0
24
0
0
0
0
0
0
0
1
1