5282722
  -OEChem-09042103343D

 27 26  0     0  0  0  0  0  0999 V2000
    4.1008    1.2443   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    1.3886   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.3995   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    0.0180    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -0.7128    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    0.3006   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -1.1352   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041    0.6994    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -1.5137    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -0.6465    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    0.7568    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.4024   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -1.2825   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    0.9124    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -0.7755    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    0.1625    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -1.5186    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -0.5901   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    1.1046   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -0.3910   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -2.0289   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -0.0986    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    1.6056    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    0.8977   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -2.5445    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -0.9647    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    2.1794   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282722

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
199
56
220
141
214
183
118
222
4
229
54
159
138
106
230
207
9
90
10
57
114
202
60
173
1
203
101
76
155
97
227
78
171
39
194
121
112
140
152
18
189
75
157
147
3
169
55
186
174
201
31
226
104
85
190
32
120
19
28
143
62
127
116
218
73
204
40
124
92
22
108
210
16
123
223
228
67
136
212
53
188
12
130
8
34
5
119
80
142
156
15
139
52
206
170
162
185
68
13
17
158
51
26
191
35
6
193
187
180
117
181
225
198
219
79
122
149
128
125
81
213
133
103
107
179
200
48
154
42
224
7
93
168
166
145
36
113
14
215
192
134
178
161
50
98
115
100
211
165
82
131
109
61
20
197
184
72
176
217
33
95
160
209
70
21
150
137
43
195
77
182
175
11
177
44
37
208
88
144
65
41
47
148
49
74
91
45
64
146
196
105
66
221
129
111
99
153
59
94
87
172
86
25
84
83
135
63
38
29
23
102
132
163
46
151
96
27
126
69
30
24
58
167
89
110
216
164
205
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 -0.14
11 0.71
2 -0.57
25 0.15
26 0.15
27 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 11 anion
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509BA200000002

> <PUBCHEM_MMFF94_ENERGY>
9.8202

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.514

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334863852573598716
12932764 1 17604138255643964487
13237642 15 18114471136574590803
14252887 29 12901540218001343048
15775835 57 18342455984447128772
17834072 33 18272925047404054023
18186145 218 18409446951742858471
20606313 2 18411698776993797585
20645477 70 18340205189593065447
21119208 17 16988847189221654229
212847 35 18201998807021669609
22959321 54 18342460335228134665
22959321 60 18260835937914425411
23402655 69 18273494584924671229
449060 50 18333453149142937055
449060 62 18412263930238938052
4990 188 13326850024650301815

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
9.45
1.38
0.75
9.51
0.06
0.01
3.68
-0.89
-1.39
0.04
0.18
-0.07
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.863

> <PUBCHEM_SHAPE_VOLUME>
135.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$