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106
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7
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12
65
17
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36
24
86
36
8
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13
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16
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53
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70
25
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32
71
27
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31
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27
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85
34
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106
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2
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1
1
1
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1
2
1
1
1
1
1
1
1
7
1
9
8
13
2
1
8
1
7
10
14
1
1
12
2
11
10
53
2
1
24
5
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27
31
2
1
26
4
25
27
74
1
1
18
17
19
20
69
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1
21
20
70
23
71
32
2
1
32
23
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35
90
40
2
1
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2
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100
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44
42
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103
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1
45
43
102
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1
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10
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106
-11.8737
-13.6456
-9.6326
11.4814
10.7394
12.5874
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7.3169
8.0045
11.6376
-3.0835
8.8112
-2.5997
-2.3072
12.3637
8.2686
13.0385
6.8639
-0.8656
6.5388
5.8547
-0.18
4.431
1.2621
3.4962
2.0494
1.5465
-13.166
-14.1564
-11.1693
-11.1995
-13.0894
-10.0433
-8.9477
-13.4286
-11.9937
-11.8942
-8.1975
-8.6982
-8.9733
-9.6139
-11.2834
-9.9707
-14.5759
-7.2213
-6.313
-8.0348
-7.1443
-4.8685
-4.9798
9.5544
8.8643
10.6134
11.7659
12.524
6.9268
7.5689
6.4845
8.8001
7.4023
7.3647
11.6965
11.2285
12.66
11.647
-3.1044
-1.5268
-2.815
-2.7809
8.9044
12.294
13.7429
13.5932
-0.3254
5.9441
7.4491
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6.1085
-0.7223
4.1302
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005095D700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
129.9295
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
76.126
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11061554 47 17603581899171659757
11146346 171 10447937157067540426
11828042 206 18333731291837352197
12559415 90 18114179731380543696
131240 100 18335420162781711371
15061470 23 18114180865056821960
15065858 18 17968101910522538947
15219723 13 9223232940498179897
16728433 110 18408605846949267702
20105231 36 12319738059579745939
23528521 120 18408885148313486371
4760202 70 17988649566594912338
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
952.6
79.96
4.35
1.89
43.54
1.29
-0.07
52.39
22.91
-17.8
1.81
4.44
0.62
3.39
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1958.824
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
546.7
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
26
148
99
45
130
114
109
49
88
126
127
122
128
94
91
115
48
105
69
62
145
44
108
7
146
134
42
22
90
151
72
53
10
23
139
70
4
118
60
75
58
64
138
129
84
92
125
117
155
27
95
81
16
32
89
116
119
15
19
112
102
18
135
30
41
120
74
78
77
36
103
136
31
149
63
12
98
132
43
11
100
147
106
101
140
39
76
113
133
50
57
87
153
144
96
35
107
68
82
85
40
111
38
37
73
123
152
154
86
33
6
124
52
97
28
55
46
79
2
66
9
67
25
71
150
80
17
137
61
143
142
21
110
20
65
24
3
83
141
56
13
93
34
54
14
121
47
131
8
5
59
51
29
104
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
53
1 -0.3
10 0.09
100 0.15
101 0.15
102 0.15
103 0.15
12 0.28
13 0.16
14 0.09
17 0.49
18 -0.12
19 0.14
2 -0.68
20 -0.15
21 -0.15
22 0.14
23 -0.15
24 0.42
26 0.28
28 -0.21
3 -0.57
32 -0.14
33 -0.13
34 0.14
35 -0.15
36 0.66
37 -0.09
38 0.06
39 -0.14
4 -0.43
40 -0.15
41 0.14
42 -0.15
43 -0.15
44 -0.15
45 -0.15
46 -0.15
47 -0.14
48 0.14
5 -0.68
6 -0.57
65 0.4
69 0.15
7 -0.04
70 0.15
71 0.15
8 -0.04
86 0.4
9 0.09
90 0.15
91 0.15
95 0.15
99 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
15
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 34 hydrophobe
1 41 hydrophobe
1 48 hydrophobe
1 5 acceptor
1 5 donor
1 6 acceptor
3 22 29 30 hydrophobe
3 9 15 16 hydrophobe
6 22 24 25 26 27 28 rings
7 1 7 8 9 10 11 12 rings
48
5
5
0
7
7
0
0
1
2