16070031
  -OEChem-06042102483D

 33 32  0     1  0  0  0  0  0999 V2000
    4.1666   -1.0005    0.0599 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533    0.5488   -1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    0.5759    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    2.8729    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -0.3078    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -2.8668   -0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.2481   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    2.3631   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -2.2890   -0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.1054    1.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -0.8839   -0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.4821   -0.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7111    0.5781    0.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6203   -0.5270   -0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3379    1.5829    0.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2223   -1.9615    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    1.4711   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.2188    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -0.4883    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    1.5364   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -0.4174   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    1.5480    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -2.1244    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -2.2167   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    1.3261   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    1.4415    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -0.6551   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    0.1728    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    2.9115   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555   -0.8439   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982   -2.7735   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309   -3.1732   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -1.7405    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16070031

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
373
65
351
12
335
381
162
41
44
183
10
309
344
262
169
15
66
78
21
216
34
354
307
188
196
232
14
5
105
11
142
383
37
263
209
316
191
310
327
195
136
46
328
357
379
319
63
175
358
25
242
385
119
322
261
28
266
387
345
17
380
367
230
187
353
8
113
283
144
61
325
256
244
207
176
19
341
147
6
110
213
193
139
186
339
3
290
212
366
342
171
330
141
267
62
54
148
370
371
81
87
295
145
158
243
13
52
218
29
77
332
38
331
26
352
181
134
35
45
323
42
278
99
304
192
153
378
241
64
238
24
375
298
170
53
236
382
177
305
321
59
308
184
152
199
36
109
178
260
190
279
48
4
156
58
198
103
98
237
118
112
203
306
74
270
149
348
18
384
84
135
115
274
76
334
255
240
347
362
55
101
271
338
137
47
172
107
43
49
248
257
30
337
355
340
377
224
356
235
56
294
296
299
88
246
333
83
250
90
114
157
140
214
280
164
31
167
197
245
228
329
291
225
16
252
60
121
104
314
361
204
313
185
253
7
239
284
272
293
363
286
159
125
343
20
289
117
111
2
350
349
336
89
166
200
33
120
32
324
73
360
122
226
288
168
39
124
68
222
23
129
180
223
132
91
268
96
69
130
311
160
227
386
206
315
75
205
174
219
215
211
179
273
249
133
72
287
95
194
138
82
126
189
369
40
364
372
131
201
161
102
9
182
217
376
71
100
231
94
312
247
146
154
79
210
143
123
165
234
22
302
259
155
374
221
277
346
163
368
57
301
264
258
93
285
254
320
150
80
86
208
281
300
85
318
220
116
27
229
97
275
92
297
173
276
265
108
70
282
50
359
233
365
51
251
303
269
106
151
326
292
128
202
127
317
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.77
11 -0.7
12 0.28
13 0.28
14 0.28
15 0.34
16 0.28
17 0.45
18 0.34
2 -0.68
25 0.4
26 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.5
33 0.5
4 -0.68
5 -0.68
6 -0.68
7 -0.55
8 -0.57
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
4 1 9 10 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00F5358F00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.771

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.204

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18412825776507090192
11769659 78 18268428117486386565
12006461 19 18412544340164031627
122479 349 10807929388356241812
12346645 44 9439410120478769505
12553582 1 18408319969314145314
12555020 224 18339631326961052263
12596599 1 18271822219254793643
12596602 18 15338826599283598566
12892183 10 17346596365856935162
13533116 47 18051410962256904687
15342168 16 10879996882404368771
15352361 1 18411981372952035630
1813 80 17895204276488585269
18186145 218 13840267026226625557
19141452 34 18341337673858501905
19784866 240 18411706495413856551
200 152 17967533445825165248
20281475 54 18411423946379219997
20291156 8 18410854377806959202
20621476 91 18265309821064144850
20645477 70 18188488098344439997
20671657 53 17603302643970705020
21864079 5 8646500604300387911
221490 88 18190185774304553067
22485316 2 18409447015882440185
22620623 9 17241587508152007685
23402539 116 18334292025070261538
23503958 8 18131635582008973395
23559900 14 18340479075399331521
27216 239 10519696817665970605
351380 3 18333453127367732250
5104073 3 18058176192777381211

> <PUBCHEM_SHAPE_MULTIPOLES>
315.59
10.06
2.66
1.04
4.58
0.14
-0.21
7.92
-0.44
-0.76
0.35
0.12
-0.02
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.532

> <PUBCHEM_SHAPE_VOLUME>
195

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
