NMPC 1142-Intermedine N-oxided (340066)
  -OEChem-12162301443D

 47 48  0     1  0  0  0  0  0999 V2000
   -3.1783   -0.4472   -2.2323 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0646    1.1631    1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -0.3763    0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    0.4194    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -1.4078   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -0.2944    2.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -0.3718   -0.8815 N   0  3  1  0  0  0  0  0  0  0  0  0
   -2.1394    0.2303   -0.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6486    1.4743    0.5529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5182    0.5532   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    1.8889   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.7603   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.8714    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239   -1.9659    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.7036    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    0.1411   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    1.4512   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.1965    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.0832   -0.9175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6877    1.8420   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    2.6488    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -2.3341   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.5171   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    2.2687    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    0.1718    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    0.5755   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    2.3715   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    2.5557    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -2.4772   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -1.8127    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -2.8932    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -1.6305    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.0964    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.1076    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    1.2947   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163   -0.8586   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    1.0926   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.7909   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    1.9591   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    2.4291    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.9655    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.5078   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -2.1610    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -3.1528   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -2.6884    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    1.0846    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.6931   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
340066

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
484
406
256
175
31
337
119
137
496
329
142
327
105
456
183
208
373
59
238
241
377
360
210
483
163
303
225
182
176
358
487
447
190
123
368
159
184
83
74
99
422
408
321
96
132
231
381
209
349
218
425
481
169
468
462
472
91
200
187
237
98
193
439
494
85
443
203
333
336
263
412
489
386
89
265
417
82
153
151
174
133
150
497
71
144
460
268
267
212
323
116
166
188
335
145
453
47
57
477
395
227
223
246
75
191
109
341
394
33
22
466
413
465
471
138
185
249
180
438
295
155
14
353
160
12
450
66
452
376
488
344
269
149
148
36
396
196
317
400
65
76
216
141
67
387
115
399
312
492
21
84
205
388
392
226
363
46
122
444
491
199
403
41
192
370
221
320
128
367
242
405
111
215
371
48
354
385
429
42
101
276
40
476
125
27
154
365
401
474
415
372
244
410
301
55
482
20
79
70
478
418
433
121
277
384
164
52
224
201
458
366
197
355
306
35
449
107
179
319
307
457
282
146
45
299
162
469
419
32
50
389
38
165
264
259
421
168
8
308
235
348
379
136
416
382
87
134
362
260
195
100
73
325
239
240
361
170
423
43
380
470
258
255
409
298
147
398
440
172
113
273
69
62
378
250
374
272
427
54
316
480
280
364
220
436
222
171
37
63
342
330
324
130
448
97
178
9
340
213
262
359
328
117
25
286
432
315
431
11
338
247
112
86
397
435
23
108
106
261
61
15
30
339
404
139
302
24
194
322
437
39
72
289
332
7
5
103
455
251
292
248
420
297
343
310
60
311
2
257
391
445
26
352
207
6
124
287
204
485
56
77
463
44
411
157
78
245
473
94
181
446
309
290
495
135
102
167
3
407
285
424
58
202
13
266
234
278
230
104
140
441
350
88
430
158
454
127
120
390
161
206
369
29
186
143
126
18
414
464
351
173
110
314
156
51
475
270
313
402
17
95
281
284
467
34
461
451
92
493
274
4
236
375
53
304
253
346
275
211
291
189
459
198
293
118
219
283
345
177
305
217
426
229
81
288
393
129
252
233
318
16
10
357
300
271
131
356
19
243
93
347
64
214
114
152
442
232
434
90
383
296
49
486
490
28
428
68
228
294
334
254
80
279
326
479
331

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.75
10 0.26
12 0.39
13 -0.28
14 -0.29
15 0.42
16 0.34
18 0.66
19 0.28
2 -0.68
3 -0.43
31 0.15
34 0.4
4 -0.68
46 0.4
47 0.4
5 -0.68
6 -0.57
7 -0.02
8 0.39
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 anion
1 2 acceptor
1 2 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
3 17 20 21 hydrophobe
5 7 8 12 13 14 rings
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0005306200000001

> <PUBCHEM_MMFF94_ENERGY>
50.6614

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.141

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17676204718746849221
116883 192 18124885560304750308
12173636 292 18408599271480385903
12363563 72 15554449569901374290
12596599 1 18333456447261043695
12633257 1 18040708165315332324
12707595 3 15770059436479484378
13134695 92 18411975841819810620
13224815 77 16226051127654092175
15163728 17 15867202505018280404
17492 89 18410012173375867699
17980427 23 18196342962585642824
18186145 218 17894625946241374243
18981168 100 16081095917042298000
19862831 5 18407759235553234217
21503847 285 17895200961074616716
21864079 5 18040716922606260993
22749437 52 18411135870032227884
23227448 37 18407759244697284285
23557571 272 17606976262648416771
23559900 14 18341609287537696170
3082319 5 18273217495083221849
312423 11 18412554214288901795
3472631 163 18186799175891758309
474 4 17241047729157153628
4921388 177 18408608067484263539
5161694 15 18059858307506497087
5262128 65 18341061773638487012
5281201 14 18411143536548987670
5895379 119 18412546470874609704
633830 44 18113621149155336393
7399639 24 17835243715548344082
74978 22 18334577931888985906
90316 7 9655299276249060947
9709674 26 18411139172857076463
9971528 1 18338230471642220362
9981440 41 17903072579788114328

> <PUBCHEM_SHAPE_MULTIPOLES>
412.55
9.35
2.41
1.69
1.11
0.44
0.03
1.35
2.22
-1
0.26
-0.21
0.01
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.087

> <PUBCHEM_SHAPE_VOLUME>
239

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
