NMPC 430-4-O-coumaroyl-glucose (21039417)
  -OEChem-11112300423D

 41 41  0     1  0  0  0  0  0999 V2000
   -4.2093    1.4806   -1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.2140   -0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    3.3989    0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -1.0343    1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    3.5460   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -3.2511    1.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -2.8638   -1.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    1.5608    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    1.0907   -0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9228   -0.2610   -0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7217    2.2058    0.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3376   -0.8357    0.9022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5322    2.5041   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -2.1802    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -2.1977   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3852    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.3509   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -0.5854   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.4643    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -0.9299   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    1.1891    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -0.2052   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    0.8543    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    0.9760    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -0.1584   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    1.9547    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -0.1528    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    1.6324   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    2.8544   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    1.4393   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.3406   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    4.0909    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -1.2872    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    3.2435    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.8713    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.9161   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.7743    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -1.7536   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    2.0155    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644   -0.4710   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    2.2553    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21039417

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.68
10 0.28
11 0.28
12 0.34
13 0.28
14 0.51
15 0.56
16 -0.14
17 -0.18
18 0.03
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 0.08
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.45
5 -0.68
6 -0.57
7 -0.57
8 -0.53
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
765

> <PUBCHEM_CONFORMER_ID>
0141093900000001

> <PUBCHEM_MMFF94_ENERGY>
53.2312

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.093

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337665330596251037
10670039 82 18262254278334834604
11045515 52 17767106975976367839
11595378 159 18041267847088603712
12035758 1 18116455751036772027
12596602 18 16950845929120835960
13402501 40 18341892991407293616
14123250 116 17840871776664613073
14251757 17 18201721747835685920
14251764 38 18195522593498043506
14251764 75 17695916531651558081
14363568 33 17472997562558351552
14739800 52 18336808863242265154
17492 54 18266996441920479311
20645477 70 17203342100350963366
21033648 29 18273490195837340808
21401589 2 18336271141673727537
21403212 168 11026059233212992215
22956985 138 16241541339519657610
23557571 272 18337112375047701114
23559900 14 18198906912344046870
3524813 1 18201435917261022704
4028521 119 18411696582249782662
469060 322 17168727296385304057
508706 21 18412261744443768240
526903 126 18266741269070560409
531348 171 18202000997909282182
5895379 119 18263100897935394940
5939293 188 16320057890529459845
7064713 232 18261963933728853236
7288768 16 17969793977687262593
9981440 41 18260267404572468155

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
11.38
3.76
1.16
14.54
1.23
0.08
5.43
-0.01
-4.03
0.17
-0.61
-0.36
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.773

> <PUBCHEM_SHAPE_VOLUME>
243.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
