3576811
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41
16
8
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8
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6
6
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6
6
6
1
1
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1
1
1
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1
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1
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17
7
12
11
16
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11
6
8
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11
10
18
19
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15
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23
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25
12
26
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17
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41
1
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2
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1
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1
2
5
10
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2.5427
-1.5891
-0.0839
-2.0116
-2.5373
-1.4493
3.5323
-3.7452
-3.0235
-0.1801
-2.0243
0.9018
3.1301
5.0104
3.264
-1.0871
-0.6498
-1.8404
-1.167
-3.4565
-4.5138
-4.2032
-3.3707
-3.8548
-2.2301
0.6876
0.816
2.1485
3.839
3.1486
5.3226
5.6488
5.2279
2.2832
3.9918
3.3697
-1.8754
-0.2333
-0.2579
-1.4891
0.1249
-1.4246
1.5088
-2.8573
0.6637
-0.6777
-1.2589
0.0673
-0.2437
-1.7352
-1.7063
0.5554
-0.6653
0.6998
-0.3324
1.0386
2.7118
3.6558
-2.1329
-0.5415
0.4775
0.235
-1.1023
-2.6401
-1.3533
-2.0246
-0.1832
0.0491
1.1821
1.4951
-0.0228
-0.7954
0.5457
-1.0354
1.5203
1.8598
0.5599
3.1811
2.4735
4.5876
3.8898
3.192
0.1885
0.2847
-0.0519
-1.8124
0.1614
1.0895
-0.0677
1.0142
-0.8458
0.3773
-0.5919
0.1768
-1.403
-0.0929
1.0854
-0.3059
0.7938
1.6272
1.8697
1.7873
0.3961
1.5179
-0.3348
-1.4502
-1.5435
-0.7777
0.9961
-1.3805
-1.667
-2.2273
0.8507
-0.2473
-0.9058
1.032
1.0573
2.066
-0.905
-0.9496
0.3767
1.4569
1.4134
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
003693EB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
38.3957
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.298
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18410283714097562052
11132069 177 18408321116086321879
11615756 56 18411695508993021416
12403259 226 18272365395574293178
12596599 1 17560254624759526374
12788726 201 18268455510319146564
13027679 85 18337393837566855661
13899415 154 18265915690556936033
14123250 116 17841428129163431688
14142880 1 18041560209380603045
15442244 35 18118399536933707506
16945 1 17458621246245924739
17802600 8 18411696604246722186
18186145 218 18131628989403082682
20304884 271 17978790108215085121
20510252 161 18334859385380050616
21061003 4 18338518642156720217
21141583 151 18341334474308417384
21339142 36 18410845590683712525
21524375 3 17759523261952971713
22182937 141 18054234219536599440
2306618 200 17822286860083861469
23402539 116 18342452664369103638
23419403 2 17539398148123712839
23557571 272 18413110562919689766
23558518 356 18045793294507798538
537710 114 18187937226002514013
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
336.09
7.25
3.14
1.21
6.65
2.51
-0.26
-0.99
-0.18
-1.54
0.47
-0.24
0.22
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
631.293
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
212.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
140
168
7
159
139
156
21
42
87
61
15
91
162
90
107
44
31
166
71
78
155
161
167
102
19
100
13
138
58
153
53
5
110
165
111
26
40
131
63
152
60
122
154
81
148
49
64
147
47
105
114
119
43
70
112
8
54
133
157
116
124
135
38
33
41
104
37
62
9
57
145
88
73
30
143
36
98
69
117
127
101
59
158
27
50
10
103
25
6
2
34
118
14
108
86
77
35
20
66
46
94
17
45
92
32
72
164
169
18
146
39
12
129
67
52
89
4
121
163
82
113
126
123
65
97
136
56
3
160
29
85
120
16
99
22
11
149
79
74
76
134
106
137
93
75
28
24
95
144
83
130
128
115
142
48
51
125
23
84
80
141
55
151
96
109
150
132
68
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
11
1 -0.46
10 0.45
11 0.66
12 0.29
16 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.23
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 3 acceptor
1 4 acceptor
3 5 8 9 hydrophobe
4 7 13 14 15 hydrophobe
17
0
0
0
0
0
0
0
1
3