NMPC 1108-Hesperidin (10621)
  -OEChem-12162301333D

 77 81  0     1  0  0  0  0  0999 V2000
    3.4756    0.0511   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -1.9432    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -4.1175    1.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046   -2.8194   -1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    2.3495   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -0.6248   -2.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    1.8741   -2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -2.9867    3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -1.7317    2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -3.4208    0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    1.7749   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    4.7043    2.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    4.4151    2.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4956   -0.7086   -2.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236   -1.1964    0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -1.2695   -0.6167 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0268   -1.5315   -1.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4834   -0.4727   -2.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1894    0.9377   -1.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1581   -2.1987    2.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3505   -2.8244    1.8692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0738   -2.1683    1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3561   -3.5520    1.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7511    1.0581   -1.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1489   -2.2438    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -4.1148    0.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2793   -5.5538   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    2.6478    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.0785   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.3737    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.5198    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    1.6681    0.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1487    3.2646    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    3.0370    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    3.8347    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    3.6298    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    1.0311   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956    0.1998    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    1.2758   -1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -0.3866   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    0.6892   -2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782   -0.1420   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -0.4075   -4.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3657   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -1.5352   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -0.6387   -3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    1.2150   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -1.1809    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -2.9849    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.4457    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -4.2227    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.9562   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -2.1320    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -3.2765    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -3.5159   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -5.6312   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -6.2125    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -5.9343   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -2.8315   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318   -0.4657   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    1.6394   -3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -2.9346    4.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -0.8565    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -2.8408   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    1.4130   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    3.9598    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    0.9939    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    2.9427    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    3.7335    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    0.0139    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    1.9298   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    4.7960    3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    0.9262   -3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -1.2511    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390    0.6597   -4.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841   -0.7787   -4.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4306   -0.9415   -4.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 19  1  0  0  0  0
  7 61  1  0  0  0  0
  8 20  1  0  0  0  0
  8 62  1  0  0  0  0
  9 22  1  0  0  0  0
  9 63  1  0  0  0  0
 10 23  1  0  0  0  0
 10 64  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 35  1  0  0  0  0
 12 72  1  0  0  0  0
 13 36  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 74  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 65  1  0  0  0  0
 30 33  1  0  0  0  0
 31 35  1  0  0  0  0
 31 66  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 36  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 70  1  0  0  0  0
 39 41  2  0  0  0  0
 39 71  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 73  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10621

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.56
10 -0.68
11 -0.36
12 -0.53
13 -0.57
14 -0.36
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.56
25 0.28
26 0.28
28 0.08
29 -0.15
3 -0.56
30 0.08
31 -0.15
32 0.42
33 0.09
34 0.06
35 0.08
36 0.42
37 -0.14
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 -0.15
42 0.08
43 0.28
5 -0.36
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
7 -0.68
70 0.15
71 0.15
72 0.45
73 0.15
74 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 24 rings
6 11 30 32 33 34 36 rings
6 28 29 30 31 33 35 rings
6 3 20 21 22 23 26 rings
6 37 38 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
25

> <PUBCHEM_CONFORMER_ID>
0000297D00000003

> <PUBCHEM_MMFF94_ENERGY>
143.3033

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.122

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18337380552732031701
10622 236 18122905331146447926
10771551 21 18334857160840361326
10985338 1 16256934326710818853
11170278 133 18042103432986980135
11285246 1 18411419526879049437
11513181 2 17910970040929246246
12124843 1 18408323254827029886
12156800 1 16048105233996799667
12355185 1 18343016718181718455
14040221 126 16833710720650810055
14931854 50 18334579010189443726
15001296 14 17913462874591809463
15274700 21 17750243659542301875
15351339 4 18336543815861450442
16067689 391 18054533326040207078
17138139 8 18340484470115547516
20764821 26 18336552723565600242
20775438 99 17913465098773302391
21133410 62 17968107369942085937
21344244 181 18267861873467389071
238918 7 17333077032801155112
3298306 158 18042105687860153441
3383291 50 18412267250665993378
3534868 343 17834370351994501463
437795 51 18260834808971003091
4403749 210 17118021367471496904
44344687 77 18341895242982779271
44802255 64 16661226813911907270
45266715 3 18125979793275593429
50080093 196 17543077775175672690
50150288 127 17770240266192588569
508706 21 17753334458676534426
66674814 147 18261402096519841372
6669772 16 18124010572186925281
86090 222 18189606310750433585

> <PUBCHEM_SHAPE_MULTIPOLES>
796.88
12.97
7.04
3.29
3.61
1.97
-0.51
1.96
-17.16
-1.81
6.01
1.81
0.23
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1720.27

> <PUBCHEM_SHAPE_VOLUME>
432.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
