23558125
1
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8
9
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11
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16
8
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
2
1
1
1
2
2
2
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8
16
3
13
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15
4
5
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9
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10
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11
8
12
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
5
10
1
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16
-2.7664
2.8304
1.3842
0.6868
0.6866
-0.708
-0.7082
-1.4055
1.2198
1.2194
-1.2396
-1.246
3.1936
3.1783
3.1933
-3.0815
0
0
0.0001
-1.2079
1.2081
-1.2081
1.2079
-0.0001
-2.1552
2.1554
-2.156
2.1521
0.8343
-0.0038
-0.8308
-0.9203
0.0004
0.0008
-0.0005
-0.0004
-0.0003
0
-0.0001
0
0.0009
0.001
0.0005
0.0004
-0.4772
0.9679
-0.4836
0.0005
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
016777ED00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
17.3928
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
16714656 1 18410857663652106534
18185500 45 18410852183089330919
20096714 4 18338517546517826067
21040471 1 18338799021462823235
23235685 24 18410852165888304225
23402655 69 18195226842825943341
23552423 10 18045228145826825814
29004967 10 18333457529661374001
5084963 1 18343864419966110024
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
153.79
2.92
1.38
0.59
0.16
0
0
0
0
-0.02
0
0
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
318.673
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
88.6
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
15 0.45
16 0.45
2 -0.71
3 0.36
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.08
9 0.15
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
4
1 1 donor
1 2 cation
1 2 donor
6 3 4 5 6 7 8 rings
8
0
0
0
0
0
0
0
1
2