7983
  -OEChem-10261505353D

 26 25  0     0  0  0  0  0  0999 V2000
    0.1056    0.3253    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -1.6008   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.4717    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -0.3031    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -0.4614    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    0.5892    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.1283   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    0.6326   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -0.3818    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263    0.8567    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    1.1208    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    1.1418   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.9608   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -0.9421    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -1.0906   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -1.1009    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.2021    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.2374   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419   -0.7438   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -0.8109    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    1.2618   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    1.2853    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    0.0567   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807    0.3215   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    1.4609    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    1.5320   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7983

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
298
282
328
311
306
8
112
126
321
40
36
338
22
176
86
230
34
256
97
320
201
93
288
99
317
239
313
333
155
80
163
103
310
63
2
264
305
260
90
252
214
208
242
169
69
166
128
309
154
121
209
245
144
340
231
289
65
200
96
178
84
315
216
325
108
192
23
184
19
227
233
293
17
249
217
274
301
101
339
94
222
100
218
334
206
45
268
21
280
12
226
326
295
172
277
346
324
152
106
31
104
294
145
162
105
211
250
336
123
319
167
125
15
225
240
24
210
102
60
67
278
248
296
75
195
272
314
329
136
134
43
156
287
199
342
138
149
54
335
275
74
265
345
32
198
219
302
344
115
312
164
202
220
238
143
196
49
55
207
113
270
52
181
151
254
135
174
241
266
4
237
70
212
170
175
177
87
179
5
285
110
251
263
58
235
27
14
3
337
89
47
262
197
323
139
30
142
290
205
281
244
182
64
187
307
243
51
18
120
247
292
189
204
132
133
117
316
190
129
223
7
130
44
150
253
300
161
20
171
297
109
183
259
107
229
236
173
37
271
148
33
283
276
224
157
61
10
127
261
255
341
56
147
78
193
16
303
72
48
327
98
118
234
140
284
11
77
6
203
111
59
267
160
116
9
42
308
62
194
165
41
332
258
92
71
82
35
53
46
191
114
25
322
79
124
168
28
88
269
246
57
50
330
257
343
141
91
26
299
137
273
159
29
186
158
188
153
185
221
13
213
228
122
318
83
66
119
131
215
279
95
286
76
81
232
146
180
39
73
291
85
331
304
68
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00001F2F00000001

> <PUBCHEM_MMFF94_ENERGY>
0.1375

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17918274251084986876
12932764 1 17095787915369920660
14123238 8 18259703410651362252
14252887 29 13118279235792558088
14325111 11 18410855439143987691
15501527 16 18410858763269580201
17834076 25 18273496775811724644
18342897 14 18408041801335827289
187816 3 17132396111982712235
20279233 1 17703518757071987406
20645477 56 18409166632085781692
20645477 70 17346044368571428510
20719005 15 18410575093289949770
20767249 13 9727631696147481193
20767249 213 18259704518642375748
20828058 44 14418140625128123289
21119208 17 15267340721284877969
23402539 116 18201431480686549173
23402655 69 17988640753448211901
366044 4 18411136931200620115
42788 4 18410856559761258276
449060 50 18260268551185778198

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
10.12
1.03
0.6
2.82
0.22
0
-3.08
0.08
-0.32
0
0.01
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.672

> <PUBCHEM_SHAPE_VOLUME>
125.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
