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14
15
16
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21
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24
25
26
27
28
29
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31
32
33
34
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38
39
40
41
42
43
44
45
46
47
48
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1
1
1
1
1
2
2
2
3
3
3
4
4
4
5
5
5
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11
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12
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14
14
14
15
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15
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16
17
17
17
18
18
2
3
9
19
4
10
20
5
6
21
8
11
15
7
14
22
8
23
24
12
16
25
26
27
12
28
29
13
30
31
13
32
33
34
35
36
37
17
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39
40
41
42
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43
44
18
45
46
47
48
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1
1
1
1
1
2
3
9
19
1
1
2
1
4
10
20
1
1
3
1
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6
21
1
1
4
2
11
8
15
2
1
5
3
14
7
22
2
1
7
5
16
12
25
2
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
23
24
25
26
27
28
29
30
31
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34
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36
37
38
39
40
41
42
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48
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0068A2F100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
49.4449
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.427
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
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Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
370.43
7.21
2.22
1.09
0.34
0.25
-0.1
-0.37
2.06
-0.3
-0.16
-0.05
-0.08
0.42
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
782.714
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
202.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
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 2 4 10 11 13 rings
6 1 2 3 4 6 8 rings
6 1 3 5 7 9 12 rings
6 5 7 14 16 17 18 rings
18
6
6
0
0
0
0
0
1
1