94144
1
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51
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1
1
1
1
1
1
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1
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1
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2
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9
21
5
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13
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8
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48
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51
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
1
1
2
4
7
20
1
1
2
1
9
3
21
2
1
3
2
5
10
22
1
1
4
1
13
6
16
2
1
5
3
12
8
17
2
1
6
4
11
15
23
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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50
51
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1.6672
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00016FC000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
61.7816
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.389
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10062212 137 18409161121553297555
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Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
391.01
8.14
2.15
1
0.6
0.33
0.41
-0.04
-1.12
0.03
-0.09
-0.11
-0.26
0.25
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
825.771
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
215.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
0
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
5 3 5 10 12 14 rings
6 1 2 3 5 7 8 rings
6 1 2 4 6 9 11 rings
6 4 6 13 15 18 19 rings
19
6
6
0
0
0
0
0
1
1