422
  -OEChem-06042102283D

 30 29  0     1  0  0  0  0  0999 V2000
    3.6551   -0.6212   -0.1841 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    1.8505   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.8302   -1.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    2.1812    1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -0.3669    0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    0.0514    0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.0493    0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -2.1689   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172   -0.3542    1.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    0.6773   -1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -1.9408   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    0.8334   -0.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1633    0.9428   -0.2950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1544    0.9478    0.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7728   -0.1290    0.6286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6743    0.8608    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.5450    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -0.1146   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.9421    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    0.1430    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.0113    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    0.9630    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    1.6979    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    2.7095   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.9141   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    2.9045    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -0.5544    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -2.9591    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779   -0.5122    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.7200   -1.3989 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
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  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 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
422

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
236
364
21
80
308
155
353
199
195
50
11
23
365
378
201
54
258
45
398
293
168
29
196
52
392
282
105
328
271
13
253
114
116
356
73
44
303
233
10
207
112
20
352
333
88
389
218
39
312
315
193
316
302
351
183
232
204
197
125
215
19
58
89
55
173
359
191
121
38
179
228
91
314
108
138
74
374
368
188
2
337
42
276
189
396
70
384
62
96
247
320
159
390
17
371
153
357
143
37
294
61
343
301
336
99
383
177
214
300
231
128
117
319
354
14
249
129
93
136
287
277
124
164
158
83
135
123
194
110
175
208
97
372
257
85
122
150
162
156
43
90
86
57
160
205
101
223
211
254
291
146
391
382
16
332
145
298
397
64
286
111
76
241
95
362
68
127
166
154
334
363
178
393
60
281
367
323
167
82
170
272
331
388
132
27
251
358
203
102
92
360
373
147
49
245
104
386
7
18
6
299
137
206
256
322
330
46
221
349
33
381
376
225
361
318
109
30
190
198
84
140
94
246
63
267
237
268
220
369
216
399
41
134
259
65
379
187
192
184
210
100
401
224
169
387
339
370
311
366
40
186
165
344
67
180
310
32
325
182
171
288
115
8
263
98
304
335
31
377
34
317
347
131
252
326
278
375
26
79
243
47
56
12
394
144
239
402
234
200
66
24
107
290
213
120
163
284
275
341
380
118
289
119
306
53
87
280
230
269
22
262
235
342
261
321
35
260
78
296
265
273
250
219
59
69
71
229
264
81
217
355
345
48
274
174
161
348
285
266
1
176
340
4
403
75
309
181
133
248
152
295
324
346
72
36
270
305
106
148
283
329
130
25
313
142
292
172
297
139
240
255
209
279
385
327
242
338
395
202
28
157
222
350
3
212
141
51
227
15
226
149
238
77
151
113
185
400
9
244
307
103
126

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
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 0.66
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
30 0.5
4 -0.68
5 -0.55
6 -0.68
7 -0.65
8 -0.57
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <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 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 17 anion
4 1 9 10 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000001A600000005

> <PUBCHEM_MMFF94_ENERGY>
-3.0816

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.252

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18335695031708252911
11132069 177 18412259523808532586
12186901 62 17386002828537316989
12202030 40 18269259309116026785
17804303 29 18341054111712035339
17834074 16 18410293575685546918
17841504 4 17844808294548115233
20281407 28 18272373074753979968
20281475 54 18342741814647206522
20871999 31 18040147440086171493
21079973 296 18410287056157060170
22485316 2 18343585152866236146
23402539 116 16733257972484046508
23557571 272 18187076261465068024
23559900 14 18341326692143895778
238078 22 18270414896200679772
351380 180 9295291599455407966
4175511 318 17168414953214658989

> <PUBCHEM_SHAPE_MULTIPOLES>
295.01
7.83
2.1
1.26
5.83
0.58
0.12
3.33
0.46
-0.68
0.07
0.07
-0.45
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.112

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
