NMPC 1445-Quercetin robinobioside (10371536)
  -OEChem-12162310493D

 73 77  0     1  0  0  0  0  0999 V2000
   -0.2087   -1.5213   -1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -1.2259   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -2.0653    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -3.9601   -2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -5.1669   -1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.3818   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -2.7925   -1.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    0.6409   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    1.4298    2.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.0985    3.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    2.6625    0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.7970   -2.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    2.7024   -2.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    6.2057    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -1.1506    3.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604   -0.3697    2.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -2.6426   -0.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0652   -3.9453   -1.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5813   -4.0339   -1.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2697   -2.7720   -1.5671 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1354    0.3311    0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469   -0.9973   -0.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0670    0.2368    1.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8666   -0.9625    2.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6177   -1.5184   -0.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9510   -2.4545   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -2.2361    1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3099   -3.4335    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.7956   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    1.4607   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    1.3577   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    2.6263   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.9795    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871    3.2147   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    3.2357   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    4.4191    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    0.1320    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302    1.3708    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    4.4400   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    5.0307   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.3236    2.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404    0.9153    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    0.0681    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -2.6185    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -4.8197   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -4.1783    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -2.7486   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.1463   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -0.9427   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.1540    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -0.7699    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -1.4817    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -3.2987   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -2.4094   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -2.4928    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -3.2370    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -4.3109    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -3.6884    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -3.1189   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -5.1746   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.9615   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -0.1379   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    1.3226    3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476   -1.7512    4.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    4.8757    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -0.1707    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    2.0309   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    4.9208   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7339    1.2282    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    1.8622   -3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    6.4699    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9779   -1.3663    3.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4610    0.0028    2.3685 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>
10371536

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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>
009E41D000000001

> <PUBCHEM_MMFF94_ENERGY>
135.5775

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.215

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17983862465077750468
10653451 467 17974277730277027101
1100329 8 18197519482713253157
11578080 2 7815370329406832239
12156800 1 17056703686837362723
12422481 6 18337390439910270331
131258 38 17459768096861163698
14028597 1 17259911139859274891
140371 6 18198616842489171487
14068700 675 17628886175416206159
14725015 67 17688318884944424459
14950920 106 17532367552900264714
14955137 171 18265075602900233869
15297060 5 18059871588162613542
15324884 4 17907593428251831431
15351339 4 16681172246776318270
15775530 1 17257662114404299175
15815584 197 18055080861334319437
19319366 153 17825413992003431796
1979834 28 18270416979291590467
20764821 26 18267845294793139630
21033648 29 18059010562698826457
21796203 349 17976017307340876424
25019877 29 17561071493428031695
392239 28 17988636346759051371
469060 322 18268973337635630999
50080093 196 17975677704888724674
563151 40 17397861310193263180
6004065 56 18410570648964455149
9981440 41 17473792075636087044

> <PUBCHEM_SHAPE_MULTIPOLES>
791.01
11.2
7.28
3.18
0.38
4.87
1.56
-5.48
13.17
2.23
-4.35
-0.33
-1.42
-1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1725.423

> <PUBCHEM_SHAPE_VOLUME>
423.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
