61235
  -OEChem-09042103343D

 28 27  0     0  0  0  0  0  0999 V2000
    2.3330   -1.3290   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    0.5897   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -0.2196   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -0.3280   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.6714   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804    0.4769    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.0998   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -0.4319    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.7505    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.0802    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    1.2452   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    1.2348    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -0.8579   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.8932    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880   -0.9557   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.0015    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    1.2999   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    1.3254    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    1.1175    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    1.1351   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142    0.1645    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -1.0660   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -1.0797    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    1.3499    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    1.4258   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -0.7569    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    0.5688    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -0.6888   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61235

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
273
211
288
151
299
202
8
220
9
256
244
295
6
102
109
27
275
290
18
286
215
88
53
297
49
270
17
218
15
212
296
274
7
276
138
282
289
31
252
158
90
279
203
11
173
198
294
29
280
146
285
22
257
191
243
41
234
193
210
68
184
248
57
101
23
283
232
162
118
115
292
51
145
34
217
219
199
144
291
223
128
253
24
136
85
156
287
66
178
119
235
268
246
225
166
272
120
87
254
126
239
73
186
83
84
132
298
2
62
277
71
38
174
237
82
204
14
255
260
142
37
55
281
33
149
104
258
170
4
79
175
32
89
60
264
40
185
242
200
124
143
159
97
42
134
269
3
213
5
197
231
192
106
230
131
141
214
168
16
164
267
75
163
157
20
196
117
165
103
221
65
271
227
155
137
284
47
125
179
121
160
112
19
293
107
21
263
216
240
201
249
187
70
114
167
241
25
209
238
43
108
133
92
105
63
76
189
54
10
52
86
72
46
208
226
98
169
190
44
58
100
177
222
78
147
205
233
188
153
224
129
135
80
266
130
262
35
30
261
195
13
180
26
245
69
123
229
161
207
39
48
110
127
250
113
12
61
150
206
148
96
116
45
93
182
64
56
278
122
28
140
194
247
251
259
183
236
67
36
81
154
94
74
59
228
111
139
50
172
77
99
171
152
181
265
176
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
7 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 8 hydrophobe
5 2 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000EF3300000001

> <PUBCHEM_MMFF94_ENERGY>
-1.4438

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18344146994586284645
12932764 1 17060040524186353364
14123238 8 18040715878928701421
14252887 29 18131360686858810806
14325111 11 18410855434637984869
15242439 84 11024107642495510013
17834072 33 18342455993132034933
17834076 25 18410575093263595500
18342897 14 17704073988747631665
20279233 1 17822300075787947563
20645477 70 18339923701678718430
20719005 15 18410575088963346944
20767249 13 18187081763037988731
22485316 2 18408601457492255799
23402539 116 11819273386567119795
23402655 69 18340763758980090021
42788 4 18410855468728775817
449060 50 18411418431572412924
522135 26 11024110945304359060

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
10.99
0.94
0.61
4.45
0.09
0
0.62
0.53
-0.28
0
0.02
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
357.235

> <PUBCHEM_SHAPE_VOLUME>
129.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$