81766
  -OEChem-10091913113D

 29 28  0     0  0  0  0  0  0999 V2000
    0.5443    0.7309    0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749   -0.0728   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    0.2314   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    0.6135    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.8696   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -0.1990    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    1.7247   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    1.5257    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330   -1.0385    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -0.8542   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.0845    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -1.4437   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -2.0030   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.7673   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    1.8634   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -1.1933    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.0870    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    2.7219   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.6216   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    2.2961   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    1.5779    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.9098    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -2.0467    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217   -1.5836    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.9678   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    0.1536    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -1.9765   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -3.0011   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -1.4968    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81766

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
11 0.71
12 -0.14
13 -0.3
2 -0.56
27 0.15
28 0.15
29 0.15
3 -0.43
4 -0.57
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00013F6600000003

> <PUBCHEM_MMFF94_ENERGY>
19.9687

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18411135844494532573
13288520 33 18411138030427093037
13740256 8 18411419535684884968
14123255 352 9223236247195392131
1420 369 18410855477419138606
14251732 16 18341891931441609888
14576447 43 18040712559351706370
15501527 24 17821451266234211242
15880784 105 18201720686572614466
17834072 33 18260834795938492724
200 152 17385444289383660500
20281475 54 18410014372651863229
20374829 77 18335416863692862149
20621476 21 17988093188542763054
20621476 51 17629472270864405335
20767249 213 11312048842435589777
20828058 44 18202565068289361232
21426921 1 18335980852902431373
22896161 15 18410292537025913916
23402539 116 18334010575399124644
23403322 49 18335135406117703183
23500284 214 11023828396385481581
270888 7 9294747384561399119
2916195 48 8358250437097781406
351380 3 18333448746369214938
441001 317 8718822089586996030
49783359 22 18202279204046069230
559249 180 18410290303447923127
59345605 10 18412259545473026218
7062679 117 18334580144435316562

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
13.8
1.82
0.69
12.69
0.12
-0.01
9.38
-0.51
-1.76
0.14
-0.1
-0.02
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.268

> <PUBCHEM_SHAPE_VOLUME>
153.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$