51578765
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9
14
29
10
11
37
16
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13
28
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31
14
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9
6
13
10
28
2
1
2
5
10
1
2
3
4
5
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52
-2.3775
5.5009
1.7536
-4.9141
-6.9469
3.3533
5.8842
-1.1645
4.4325
5.3084
6.7905
1.1435
5.2418
2.0856
8.2445
-0.2558
-2.3162
-3.5097
8.709
-0.729
-3.6425
-4.5298
-4.7957
-5.8159
-5.6828
-3.8263
-7.9411
4.0021
3.5362
6.6519
6.5127
1.555
1.1122
4.6136
6.0619
5.6824
5.6844
8.3815
8.8803
9.7726
8.1615
8.5728
-0.2052
-2.825
-4.4773
-6.4312
-2.908
-3.6858
-4.09
-8.3463
-7.5716
-8.7697
-3.0483
0.4855
-1.3148
2.6913
1.6384
-0.9015
1.3511
-0.8504
-0.5676
0.4702
2.4009
-1.5478
-1.7993
-1.2523
1.9442
-1.8817
-1.3481
-0.5747
1.459
-3.1442
0.7004
-1.1029
1.4472
0.919
-0.356
3.1571
1.0254
-0.1324
-0.9023
3.233
2.751
-2.3824
-0.6715
-2.5477
-1.5386
-2.2686
1.2535
1.1358
2.7776
1.2023
0.5659
2.2357
-4.089
1.0669
-2.076
-0.8266
3.2574
2.5393
4.1614
0.1207
0.8426
1.736
-0.028
-1.5373
1.1058
-0.8535
0.7229
-0.5258
0.5813
-0.6447
0.3661
-0.3234
0.1782
-1.2262
0.7409
-0.075
0.1779
-0.7813
-0.2523
-0.0029
1.5437
-0.4913
-0.5527
0.7882
-0.3115
0.4797
1.0296
-1.65
1.5416
1.276
-1.5257
0.8766
-0.8219
-1.8067
-1.8849
1.2355
1.4183
-0.1462
1.5724
-0.5502
-0.1421
1.509
1.8605
2.303
-0.5269
-1.1648
1.2672
1.658
-1.0613
-2.5435
-1.9981
1.0757
2.5565
1.6286
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
0313078D00000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
68.0132
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.752
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
521.08
24.61
3.47
1.28
29.45
0.07
-0.01
22.83
9.96
-1.25
-0.84
-0.34
0.44
1.1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1066.466
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
304.7
Conformer
RMSD
7
2011.04.04
1
Diverse Conformer
ID List
6
2012.02.08
4
88
106
86
59
80
123
84
33
146
140
38
117
77
79
101
71
26
85
21
126
61
11
124
10
54
112
47
110
16
97
116
96
35
45
43
139
69
90
64
127
119
73
75
104
122
103
145
144
56
32
118
128
31
91
23
94
18
25
141
107
12
99
19
108
14
137
51
24
39
109
135
100
22
92
143
129
65
55
105
50
121
95
30
138
76
3
17
28
36
1
57
120
78
81
58
8
62
115
52
134
98
15
60
87
34
40
27
44
42
102
37
49
6
68
7
74
20
114
41
66
70
9
63
5
53
93
13
82
83
136
131
29
46
111
132
89
125
2
130
113
72
133
48
142
67
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.08
10 0.57
11 0.3
12 0.24
14 0.57
16 0.05
17 0.33
18 0.05
2 -0.57
20 -0.11
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 0.28
27 0.28
29 0.37
3 -0.57
37 0.37
4 -0.36
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.36
6 -0.73
7 -0.73
8 -0.57
9 0.36
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 8 16 17 20 rings
6 18 21 22 23 24 25 rings
27
1
1
0
0
0
0
0
1
4