NMPC 1455-Rutin (5280805)
  -OEChem-12162310543D

 73 77  0     1  0  0  0  0  0999 V2000
    0.9151   -0.1224    1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    2.5595    1.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    3.5102    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    2.1502    3.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.1836    2.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -2.3514    1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -2.4618    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    5.4197   -1.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    3.6182   -3.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    1.8138   -2.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -1.5897   -1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -2.2225    2.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -1.8590    2.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692   -0.8904   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    0.3677   -3.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451   -2.0203   -4.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.9028    2.7027 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7199    1.1870    2.7050 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5131   -0.0910    2.9787 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0507   -1.2336    2.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5277    4.1316   -0.7940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0765    3.7131    0.6041 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0508    3.1278   -1.8451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4533    2.8807   -1.7234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5279   -1.3673    2.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085    2.1380    2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    2.5152   -0.2765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3207    2.4023   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -2.0952    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -1.8822   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -2.0358    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -1.7386    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -1.9149   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -1.5299   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -1.6637    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -1.2441   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -0.7476   -2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -3.1132   -2.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178   -1.3783    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.1688   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -0.7787   -2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -3.1442   -3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -1.9769   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.5830    3.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.6070    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -0.3805    4.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -1.0834    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    4.2301   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    4.5308    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    2.1876   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    3.7701   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.7127    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    1.8703    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    2.9467    3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.5428   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    2.1284    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    1.6575   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    3.3663   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.7856    4.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515    0.9212    3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -2.6111    3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    5.3889   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    4.4815   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.7715   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -1.0785   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.1811   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -4.0311   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -1.3175    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -4.0809   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -1.7621    3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8651   -0.8754   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    0.1495   -3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.1327   -4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 59  1  0  0  0  0
  5 19  1  0  0  0  0
  5 60  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 61  1  0  0  0  0
  8 21  1  0  0  0  0
  8 62  1  0  0  0  0
  9 23  1  0  0  0  0
  9 63  1  0  0  0  0
 10 24  1  0  0  0  0
 10 64  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 31  2  0  0  0  0
 13 35  1  0  0  0  0
 13 70  1  0  0  0  0
 14 40  1  0  0  0  0
 14 71  1  0  0  0  0
 15 41  1  0  0  0  0
 15 72  1  0  0  0  0
 16 43  1  0  0  0  0
 16 73  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  0  0  0  0
 37 41  1  0  0  0  0
 37 66  1  0  0  0  0
 38 42  2  0  0  0  0
 38 67  1  0  0  0  0
 39 40  2  0  0  0  0
 39 68  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280805

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.56
10 -0.68
11 -0.16
12 -0.57
13 -0.53
14 -0.53
15 -0.53
16 -0.53
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.56
26 0.28
27 0.28
29 0.09
3 -0.56
30 0.05
31 0.47
32 0.09
33 0.03
34 0.08
35 0.08
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 0.08
42 -0.15
43 0.08
5 -0.68
59 0.4
6 -0.36
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.45
71 0.45
72 0.45
73 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 15 donor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 17 18 19 20 25 rings
6 11 29 30 31 32 34 rings
6 3 21 22 23 24 27 rings
6 32 34 35 36 39 40 rings
6 33 37 38 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
162

> <PUBCHEM_CONFORMER_ID>
0050942500000002

> <PUBCHEM_MMFF94_ENERGY>
136.1966

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.204

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 16618722691837029128
11578080 2 17702109058163013238
11763715 3 18261095383836030923
12128747 34 17830706804582719010
12156800 1 18264493892630091420
12539773 59 16541837734788209111
14114207 22 16917072187542919862
15276724 80 18195220408896355960
16114785 44 17475453695688661424
18603816 31 14404615602411670896
20764821 26 18041559114480362497
25223398 141 17178842541083293593
25265897 201 16407044163570150168
3493558 16 16975116350754414899
35225 105 17325147011154151441
469060 322 17471915372670447110
46939830 39 16734080423712847612
57527358 35 16309142101817992987

> <PUBCHEM_SHAPE_MULTIPOLES>
791.01
7.43
5.65
4.99
6.28
5.02
0.53
-4.78
-2.04
-1.61
4.22
-5.55
-0.17
4.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1727.285

> <PUBCHEM_SHAPE_VOLUME>
423.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
