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8
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1
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1
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11
3
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31
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34
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39
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42
17
43
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46
19
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48
49
2
1
1
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1
1
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1
1
1
9
7
34
10
12
35
1
1
13
12
39
14
40
15
2
1
16
15
43
17
18
46
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
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13
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-4.5203
0.1696
1.3322
-1.1588
2.6815
-2.2851
3.2831
-3.6193
3.5784
3.5547
-4.6956
3.2312
1.7577
1.2222
-0.2519
-0.8419
-1.4306
-1.599
-0.4081
0.051
0.4146
1.0685
1.4425
-1.049
-1.4217
3.4
2.5721
-2.3973
-2.0017
4.2301
2.6179
-3.9545
-3.5222
3.8535
3.7797
-5.677
3.5709
3.7998
1.0969
1.8754
-0.8049
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0.5219
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0.4774
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1.1793
1.4381
2.6621
2.9183
3.8333
3.4925
2.0726
1.611
-3.1145
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0.6066
2.1171
0.5772
3.5313
1.9728
3.3805
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2.0099
4.2778
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1.591
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1.3
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1.7234
0.8826
0.9761
1.1146
1.2539
2.1971
0.391
-0.5976
-2.0451
-1.6415
-1.6884
-2.6013
-3.1491
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00622CC900000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
6.2016
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10688039 33 18260269637643867835
10708813 3 18201172026144133561
13075007 39 17825405217379984323
14114211 80 18052279558656005486
15210252 30 18044104672766455412
20621476 13 18194387008482153119
20621476 7 18411989074097188923
22182937 141 17833267519681304567
3014063 31 18412259511002440091
3524813 1 18410568526559592334
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.14
7.14
5.83
1.49
3.1
2.24
0.4
-5.08
-1.55
1.23
0.05
0.63
1
1.4
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
714.189
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
239.9
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
2
27
84
31
23
1
86
8
57
40
19
87
17
63
26
56
36
44
90
43
59
37
33
72
66
14
55
73
77
47
12
34
78
4
20
85
22
75
92
45
35
13
10
91
60
18
88
95
71
67
65
68
28
15
16
32
74
9
39
6
61
42
21
30
58
64
76
29
83
80
81
53
69
96
25
3
93
11
70
79
46
41
50
51
5
38
94
48
62
52
7
24
89
82
49
54
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
20
1 -0.57
10 -0.29
11 0.45
12 0.28
13 -0.29
14 -0.29
15 0.28
16 -0.29
17 -0.29
18 0.14
34 0.15
35 0.15
36 0.06
39 0.15
40 0.15
43 0.15
46 0.15
7 0.14
8 0.06
9 -0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
13
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
1 1 acceptor
1 19 hydrophobe
19
0
0
0
3
3
0
0
1
2