618
  -OEChem-06042102283D

 31 30  0     1  0  0  0  0  0999 V2000
    3.6186   -0.7696   -0.0086 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    2.1866    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -0.5563    1.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    2.6304   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    0.1148   -1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.5292   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -1.4569   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.8760   -1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.2837    1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -0.5306    0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    1.2394   -0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5527   -0.1473    0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5874    1.2906    0.1419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0768   -0.1931   -0.0898 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4007    0.3765   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.5540    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    1.5539   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.8720   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    1.0888    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    0.5672    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.6565   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.6674   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.8848    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -2.3154   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    3.0537    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    0.0856    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335    2.8519   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    0.1048   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -0.8054    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -2.7472   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -2.0240    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
618

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
46
127
80
367
366
304
196
349
285
229
139
270
355
15
175
33
29
361
263
343
308
298
122
320
153
73
342
377
25
3
86
236
72
204
8
379
82
237
274
13
49
245
134
251
212
221
168
340
169
293
373
167
365
113
240
181
376
228
154
53
172
85
271
184
148
183
10
324
303
14
353
23
260
262
147
91
5
194
120
246
17
57
9
71
244
360
146
31
363
150
326
18
297
205
94
357
296
218
199
164
100
89
301
264
208
144
282
136
22
79
170
157
6
132
104
295
117
2
331
119
345
45
163
56
141
54
334
101
140
283
368
65
201
179
93
338
162
159
280
233
40
336
388
66
369
268
386
64
32
387
128
61
21
346
115
288
328
219
305
103
190
380
88
185
187
76
259
30
138
200
382
186
37
223
68
289
47
337
166
60
383
267
209
249
171
130
258
266
327
217
131
256
272
137
110
197
48
220
39
35
202
176
335
286
74
182
87
255
315
227
302
278
339
362
27
112
19
12
307
98
107
70
239
265
26
381
317
125
50
206
359
52
109
161
370
16
333
312
207
250
306
124
215
28
1
121
269
192
92
34
300
173
180
292
105
332
211
257
235
114
241
135
318
24
191
311
59
90
234
51
11
330
214
152
69
291
188
156
116
350
177
44
78
277
299
352
62
225
149
118
321
232
242
374
348
310
158
253
63
178
133
97
4
290
254
323
108
385
36
155
7
347
325
351
43
129
248
281
329
341
294
41
224
96
75
193
261
222
189
38
106
230
102
356
123
174
145
83
195
313
276
55
309
77
20
231
216
210
319
314
243
42
111
354
238
99
67
143
151
126
364
198
213
142
165
372
81
378
252
84
371
287
284
279
322
344
275
58
203
160
273
247
226
375
358
316
95
384

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
2 -0.68
25 0.4
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.5
31 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.68
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 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 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000026A0000002E

> <PUBCHEM_MMFF94_ENERGY>
1.051

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.112

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18335702767181866084
122479 349 10447927278231004085
13549 16 16732977600675491165
14123255 52 8574712386131798527
1420 369 18343306963297323231
14252887 29 18273219690349801214
15342168 16 9799698099448248147
17834072 14 18341324526673341540
17834072 8 18260821588908542549
1798214 20 18259980470354583610
1798214 55 9151172039103085182
18186145 218 17822562898191248365
19784866 170 12031796880681765195
200 152 18408038519970055774
20281475 54 18411428301460130052
20645477 70 18265897032981781087
20671657 53 18260829297694642388
21296965 67 18413671322603229321
21501925 9 18413107260437933676
22646028 28 18411702092682293279
231179 274 8430324540794634222
23402539 116 18411415085776909063
23403322 49 18334857190725927014
23526113 38 18043249252640904969
23559900 14 18337101362867904000
3086196 2 18272653411248183888
7364860 26 18268710696016978504
76465 3 18269832167991666303
9882013 296 17203323408209633302

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
8.78
2.09
1.04
0.43
0.87
0.01
-6.03
-0.62
-0.03
0.12
0
-0.2
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.047

> <PUBCHEM_SHAPE_VOLUME>
175.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
