NMPC 1279-myricetin-3’-O-(6”-p-coumaroyl) glucoside (44259435)
  -OEChem-12162305443D

 71 75  0     1  0  0  0  0  0999 V2000
    3.4207   -1.3041    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258   -4.3663   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -3.0332   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.7975    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0976   -1.3322    1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.7861   -0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    3.2660    0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    2.0109    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    5.2872   -0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -4.4147    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    2.8082   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    2.3022   -2.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    1.6525   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    0.8087    3.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -0.8000   -1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -3.2648   -0.2820 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7770   -2.3508   -0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3085   -2.4960   -0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7860   -1.0499    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4036   -0.4001    0.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1844   -3.3353    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    1.8072    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.5853    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    3.0492    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    2.6055   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -3.4265    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.0694   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    3.8475   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    2.3710   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -2.7140   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    2.4797   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    1.7639    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    1.8483    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    2.2173   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -3.1553    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841    1.5841    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    1.4143    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    1.1501    2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    1.2348    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -2.5394   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -1.7115   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -2.7833    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -1.1273   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217   -2.1990   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147   -1.3711   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -3.6790    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -2.1317   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -2.2110   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -0.3681   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -0.1585   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -3.3284    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -4.3689   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -4.0154   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230   -2.4280   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.7732    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    0.6255    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    4.6501   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.8400   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    2.4491    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    5.8664   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -4.0238    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    1.3470    3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    1.0279    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    2.8149   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -1.5080   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -3.4240    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    1.9305   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664    0.6590    3.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.4891   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448   -2.3956    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0972   -1.0745   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 53  1  0  0  0  0
  3 17  1  0  0  0  0
  3 54  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 55  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  1  0  0  0  0
  7 59  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  9 27  1  0  0  0  0
  9 60  1  0  0  0  0
 10 26  2  0  0  0  0
 11 31  1  0  0  0  0
 11 64  1  0  0  0  0
 12 34  2  0  0  0  0
 13 36  1  0  0  0  0
 13 67  1  0  0  0  0
 14 38  1  0  0  0  0
 14 68  1  0  0  0  0
 15 45  1  0  0  0  0
 15 71  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 30 35  2  0  0  0  0
 30 58  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  2  0  0  0  0
 35 40  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 62  1  0  0  0  0
 38 39  2  0  0  0  0
 39 63  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 65  1  0  0  0  0
 42 44  2  0  0  0  0
 42 66  1  0  0  0  0
 43 45  2  0  0  0  0
 43 69  1  0  0  0  0
 44 45  1  0  0  0  0
 44 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44259435

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
64
1 -0.56
10 -0.57
11 -0.53
12 -0.57
13 -0.53
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.68
20 0.56
21 0.28
22 0.08
23 -0.15
24 0.08
25 0.03
26 0.71
27 0.08
28 -0.15
29 0.05
3 -0.68
30 -0.14
31 0.09
32 0.08
33 0.09
34 0.47
35 -0.18
36 0.08
37 -0.15
38 0.08
39 -0.15
4 -0.36
40 0.03
41 -0.15
42 -0.15
43 -0.15
44 -0.15
45 0.08
5 -0.68
53 0.4
54 0.4
55 0.4
56 0.15
57 0.15
58 0.15
59 0.45
6 -0.43
60 0.45
61 0.15
62 0.15
63 0.15
64 0.45
65 0.15
66 0.15
67 0.45
68 0.45
69 0.15
7 -0.53
70 0.15
71 0.45
8 -0.16
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 acceptor
1 13 donor
1 14 donor
1 15 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 donor
1 8 acceptor
1 9 donor
6 1 16 17 18 19 20 rings
6 22 23 24 25 27 28 rings
6 32 33 36 37 38 39 rings
6 40 41 42 43 44 45 rings
6 8 29 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
998

> <PUBCHEM_CONFORMER_ID>
02A3586B00000001

> <PUBCHEM_MMFF94_ENERGY>
139.4622

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.759

> <PUBCHEM_SHAPE_FINGERPRINT>
10079526 769 18341627992230871558
10305334 12 17630617717520150961
10864689 126 17762058740050956894
11227688 84 17976260136534556358
11513181 2 18130793416253167214
117089 54 18342741767682648558
13111901 51 18338805636398716129
13347071 3 18123752221061448518
13560911 43 18261663818388219602
1361 2 18335696178217081761
15001296 14 18261664978203196243
15320467 1 18121779705822327110
15351339 4 18266729354768160251
15361156 5 18041008297250883573
16067689 134 17836360450781896181
16067689 302 18194395831248066431
16067690 210 16271931458700521129
16112460 7 18412267271897749848
18738133 686 18339059572239784986
19311894 1 17764872390570887582
20764821 26 18410584967731110106
21133410 38 18200607984984546195
373842 8 18339359768119634006
463206 1 18264490581167822468
469060 322 18041562442921826495
50150288 127 17200829771561675763
50677037 204 18199187291518379090
5309563 4 18049448041584599008
9961470 85 18265048209947167527

> <PUBCHEM_SHAPE_MULTIPOLES>
838.04
15.95
6.92
1.93
1.63
0.55
-1.06
8.47
1.89
7.61
1.23
-3.41
-1.09
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1844.519

> <PUBCHEM_SHAPE_VOLUME>
445.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
