NMPC 733-Catechin-7-O-rhamnoside (44257087)
  -OEChem-12012309063D

 55 58  0     1  0  0  0  0  0999 V2000
    4.4844   -0.2621   -1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    0.4135    0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    1.8985    1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.8308    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    0.0954   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    2.5566   -1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -2.7855   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -3.9070    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841    1.7293    2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6398    2.4631   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    2.0874    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3363    0.9416   -0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1784    2.1214   -0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5681   -0.3815   -0.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5244    0.7403   -0.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0785   -2.0266    0.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9688   -0.7043   -0.6036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7980   -2.8337   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -1.5206   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -1.9655    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -0.5723    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -0.3686    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.2237    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    0.1428   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -2.5515    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.7559    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379    0.5532    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490    0.5119   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866    1.3327    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979    1.2911   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167    1.7017   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    3.0333    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    1.1678   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    2.8317   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   -0.6685    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    0.7863   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -1.8474    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.9154   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -3.2957   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -3.6539    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604   -1.3052   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -2.4447   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931   -1.7030    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    2.6421    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    1.6885    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    1.3070    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659    3.4428   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -2.2115    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -3.6194    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.2784    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    0.2001   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573    1.5715   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -4.1259    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    1.3811    2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0123    2.6195   -0.9489 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 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 44  1  0  0  0  0
  4 12  1  0  0  0  0
  4 45  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 47  1  0  0  0  0
  7 16  1  0  0  0  0
  7 49  1  0  0  0  0
  8 25  1  0  0  0  0
  8 53  1  0  0  0  0
  9 29  1  0  0  0  0
  9 54  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 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 24  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257087

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
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 0.42
18 0.14
2 -0.36
20 -0.14
21 0.08
22 0.08
23 -0.15
24 -0.14
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.68
30 -0.15
31 0.08
4 -0.68
44 0.4
45 0.4
46 0.15
47 0.4
48 0.15
49 0.4
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.45
54 0.45
55 0.45
6 -0.68
7 -0.68
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
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 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 20 21 22 23 25 26 rings
6 24 27 28 29 30 31 rings
6 5 16 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13

> <PUBCHEM_CONFORMER_ID>
02A34F3F00000001

> <PUBCHEM_MMFF94_ENERGY>
100.3031

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.44

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17385448738901343917
10050765 1 18409446960665888315
10835480 77 18200869690823021928
11007060 377 18334013909201445691
11475781 23 18202289126006118164
12390115 104 18411426145929924755
12422481 6 17240480312400588087
12616971 3 17385723646772663684
12788726 201 17488747744988589985
13540713 5 18266437889914426431
13631057 29 18268702987326298295
13690498 29 17487887020795310895
13782708 43 12607395582058315933
14790565 3 18263084460367363821
15183329 4 16630527323566322721
1577012 14 18114746040272703860
18222031 100 9295290521323547708
18335252 114 18337664231053040036
18608769 82 18339926034827141963
19302320 297 17967538977617208909
19611394 137 17750812115558731859
20691028 202 18411420592627258721
20715895 44 18411418423736806774
21033648 144 18335974282514682743
21033648 29 18338507664278301728
21236236 1 18337670927360975087
21279426 13 18342461452267901446
21756936 100 17989212534566290611
21774942 28 17560805386097396328
23198884 109 17918273152111559365
23559900 14 18341614858869648502
249057 25 17532372161025808694
249057 3 18410857634241892102
2748736 6 18410288138125445197
2838139 119 17988642982583763297
314194 84 9583514330433392733
335352 9 18410014313134121222
3680242 22 18114455721773642784
4073 2 18262801886607201130
4144715 1 18118690052663121314
44880568 143 14764628594986635161
5104073 3 18187080659168799035
5385378 56 18261388897684511658
59682541 52 16774076250284491228
6058803 2 17681265891988590910
6086070 43 17775278400026857883
6328613 192 18272088271193419811

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
20.28
3.32
1.23
0.31
1.98
0.08
-16.03
0.28
0.43
0.12
0.73
-0.77
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1260.241

> <PUBCHEM_SHAPE_VOLUME>
311.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
