6072
  -OEChem-06042102323D

 55 57  0     1  0  0  0  0  0999 V2000
    0.6157    1.2605    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    0.5022   -1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    4.4960   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    4.4768    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    3.0690   -2.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.9131    3.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -4.0149    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -2.5071   -2.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -0.8224    1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703   -0.9895    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    3.7939   -0.7714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6244    3.3395    0.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8851    2.6009   -1.4779 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1450    2.3668    1.3009 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5459    1.6526   -0.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7353    1.8090    2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.4727   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -1.7644   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -0.1526    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -2.0956   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -2.7431    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -1.9362   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -1.1313    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.5744   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -2.4265    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -1.4183   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -2.5211   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.1740   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896   -2.3765    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -0.0294    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738   -1.1305    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    4.5074   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    2.8726    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    2.0684   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    2.8593    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    2.1527   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    2.6008    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    1.2520    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    5.2375   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    4.8951    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    3.5466   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    0.2162    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.8464    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.8873    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -1.1718    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -2.3407   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.6470   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.1883    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718   -3.4958   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    0.6883   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -4.5495    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675   -1.6167    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -3.2423    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    0.9437    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218   -1.8509    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 21  1  0  0  0  0
  7 51  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 52  1  0  0  0  0
 10 31  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6072

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
236
3
133
428
305
141
252
360
231
11
332
425
405
287
348
247
232
317
99
190
342
78
67
6
241
411
354
274
310
331
355
307
64
251
205
335
145
33
17
337
350
85
433
341
170
130
316
273
124
23
392
358
333
65
396
182
276
421
188
262
409
91
415
142
219
191
426
41
368
383
343
345
339
419
180
308
220
420
397
272
312
387
7
138
356
147
193
223
239
54
149
375
165
77
203
110
32
309
61
386
430
320
176
340
319
196
18
289
371
349
103
155
381
246
235
402
206
385
414
175
280
266
292
12
125
75
216
372
181
198
270
161
82
359
325
28
189
377
282
62
137
353
39
245
60
304
240
265
435
45
384
363
382
121
9
144
301
120
131
153
13
86
422
253
255
376
408
167
215
157
192
98
275
200
14
30
49
416
76
357
213
259
226
57
118
195
117
4
36
330
399
69
318
73
323
15
329
315
158
269
229
288
237
29
68
143
221
394
173
113
72
136
364
115
412
199
248
207
126
194
22
162
24
52
293
406
74
225
218
106
53
8
79
224
107
228
233
401
214
295
87
436
311
326
5
134
129
404
243
104
369
44
16
367
160
208
38
261
20
263
334
403
222
135
278
26
271
283
92
19
407
264
43
279
432
336
211
46
379
298
258
168
374
209
230
164
395
93
25
344
299
361
338
417
303
398
210
169
429
351
123
281
102
186
322
48
148
306
366
424
37
55
373
114
294
238
234
244
201
70
365
42
212
268
163
388
154
256
21
346
151
127
109
423
393
10
434
94
71
178
242
122
34
297
47
2
50
327
152
389
313
284
100
59
321
324
177
66
362
27
56
296
285
51
187
254
183
290
413
31
171
84
159
35
116
257
179
156
150
63
40
172
185
400
410
380
140
81
302
83
101
250
97
427
90
111
227
146
132
314
390
418
89
112
267
166
286
128
352
328
202
119
95
391
291
300
174
96
204
277
431
80
378
217
347
108
58
139
184
260
370
88
105
197
249

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.08
18 0.09
19 -0.15
2 -0.36
20 0.42
21 0.08
22 0.06
23 0.08
24 0.14
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
52 0.45
53 0.15
54 0.15
55 0.45
6 -0.68
7 -0.53
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
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 7 donor
1 8 acceptor
1 9 donor
6 1 11 12 13 14 15 rings
6 17 18 19 21 23 25 rings
6 26 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
42

> <PUBCHEM_CONFORMER_ID>
000017B800000001

> <PUBCHEM_MMFF94_ENERGY>
95.2195

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.34

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18130502029641956303
10190108 129 18338246947084806426
10688039 33 18335136449673320007
1100329 8 17905605854810384452
11370993 70 17262992559661022832
11421498 54 18260540083366576842
12156800 1 17398056683949332881
12422481 6 17982746172964516705
12633257 1 18336829788044161191
13965767 371 17703213062495788726
14955137 171 18271812379659064910
151778 21 18048887591507625573
18336668 15 18342449378724156611
20465049 17 17836393774957437333
23559900 14 18192135200627756815
345986 75 17751335340563554090
392239 28 17845631734436844298
469060 322 18262242114707681888
474144 1 18267036114116868501
57527573 199 17053578947769355113
60111433 81 17060051618799413777
6086070 43 17970880402882406487

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
9.37
5.64
2.04
9.97
5.42
-0.5
-9.21
-3.83
-1.27
1.17
-0.68
1.22
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1237.57

> <PUBCHEM_SHAPE_VOLUME>
318.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
