NMPC 113-1-O-feruloyl-β-D-glucose (13962928)
  -OEChem-10102316123D

 45 46  0     1  0  0  0  0  0999 V2000
    3.0768    0.7787   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312    0.5576   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -2.1333   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -2.7904    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -0.8126    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    3.4464    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.1141    1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6272    1.4005    0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156   -1.2496   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    0.1888   -0.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1267   -1.2313   -0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4266    1.1827    0.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6418   -1.5831   -0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7707   -0.4803    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5928    2.5876   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.0777    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -0.4337    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.2735    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -0.1236    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    0.8360    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -1.4490    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419    0.4601    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206   -1.8249   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377   -0.8704   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962    2.0785   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    0.2145   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -1.3604    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    1.2360    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -1.7733   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.4273    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    2.6111   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    2.9783   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272    0.5448    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -1.8752   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -2.6426    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    3.0870   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.3659   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    1.2174    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    1.8754    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -2.2288    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -2.8637   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956   -0.4742   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7302    2.7661   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1780    1.3684   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    2.6574   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 24  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13962928

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.71
17 -0.14
18 -0.18
19 0.03
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
25 0.28
3 -0.68
33 0.4
34 0.4
35 0.4
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.45
5 -0.43
6 -0.68
7 -0.57
8 -0.36
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 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 donor
6 1 10 11 12 13 14 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00D50EB000000001

> <PUBCHEM_MMFF94_ENERGY>
78.4483

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.07

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 18335135367837778013
10299344 5 18202286918540685803
10411042 1 18194121808176205030
10595046 47 18412265047236442257
10693767 8 18128549176494727766
10835480 77 18410007749859655041
11135609 127 18342167921107403616
11315181 36 17846781810883160523
11524674 6 15697998557514450719
11719270 70 17988923340827286062
12107183 9 17763749784475985611
12236239 1 18273498961449041899
12516196 113 17704070698438523873
13668630 136 17632583738177337670
14251752 14 18410853227351777409
14528608 73 18410013273034305066
14933364 13 18407761435009058301
15183329 4 18340767049135866441
15475509 35 13685752563398218852
17834072 33 18413108385318393139
17844677 252 18411707573377080649
18222031 100 15554445197598189513
18681886 176 18272931614346174858
20157964 124 18410014368699371504
20281389 69 18187645791561289065
21315763 28 18410291424044029727
221357 26 18336266756628487268
23081809 10 17847063285754356433
23198884 109 18260266357138179811
23522609 53 17701567167004145657
23536379 177 18409730655791524611
23559900 14 18202274823617199761
23569914 2 17614790384862127989
239999 70 18343024380920793502
255183 451 18055924182774958398
29717793 49 18130793334753743734
300161 21 18335137583555424139
3004659 81 18412544288814659650
34797466 226 18059023890092920525
4073 2 18041284382117055674
4098825 35 18335419058822168029
4325135 7 18413389864642883702
44555599 121 18341903935501338281
6328613 192 18410856526034867065

> <PUBCHEM_SHAPE_MULTIPOLES>
461.66
20.87
2.63
0.83
13.51
0.97
0.01
1.95
5.52
-2.35
0.33
0.15
0.1
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.096

> <PUBCHEM_SHAPE_VOLUME>
258.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
