51578764
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9
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29
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37
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28
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10
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-2.3016
3.2357
2.2353
-3.6003
-6.2012
3.3862
5.2722
-0.9076
4.5435
4.2621
5.2185
1.2359
5.7891
2.3132
5.8416
-0.143
-2.0653
-3.1299
7.3143
-0.7292
-2.8535
-4.4352
-3.8824
-5.1877
-5.464
-2.2407
-7.5059
4.689
3.3367
4.1738
5.7471
1.2242
1.4996
6.6904
5.9402
5.7051
6.0738
5.7386
5.2999
7.7312
7.8874
7.4572
-0.3248
-1.8229
-4.7214
-6.454
-1.8899
-1.5899
-2.2
-7.5563
-7.8577
-8.1863
3.1079
-1.0138
2.1304
-2.9268
-2.1399
1.5983
-1.0692
1.4772
1.0215
-0.4562
-2.4585
2.661
1.2072
2.112
-3.3793
2.6083
1.6293
0.654
-3.0814
3.6004
-0.6825
1.0487
-1.6245
-1.2298
0.1069
-3.2472
-1.6538
1.5032
1.5749
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2.1013
3.6976
0.849
2.2657
0.6628
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4.5599
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0.4854
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0.0505
0.3384
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0.3685
0.8391
-1.782
1.3884
2.177
-1.9063
-1.2046
-0.4807
-1.2266
-1.9355
1.1356
0.515
-0.7694
-0.7739
0.8667
-0.4813
0.6871
-0.4657
0.5389
0.5688
-1.721
0.0466
-1.0169
1.3864
-0.3808
0.3313
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
0313078C00000007
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
68.3056
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
18.54
5.02
0.92
8.38
0.63
-0.06
19.98
-1.76
1.86
-0.05
0.58
-0.13
-1.9
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1067.157
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
304.4
Conformer
RMSD
7
2011.04.04
1
Diverse Conformer
ID List
6
2012.02.08
7
96
73
57
125
76
65
134
8
127
123
138
94
14
35
29
70
41
142
124
118
22
53
13
62
112
141
59
116
84
113
132
67
90
122
19
50
1
137
143
45
101
44
131
129
63
78
120
130
60
55
139
109
34
104
30
21
24
128
121
52
72
106
49
102
133
79
31
11
17
95
9
20
56
117
103
83
87
114
82
107
105
110
6
88
86
126
25
18
23
28
71
47
32
38
42
80
48
140
33
36
15
12
99
64
77
69
58
39
68
40
136
3
43
115
85
66
16
54
2
91
81
74
119
61
92
4
46
37
100
98
27
97
51
108
5
89
111
10
135
26
93
75
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