NMPC 1023-Eriodictyol −7 glucoside (13254473)
  -OEChem-12162302233D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.5517    0.0016   -0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    0.8259    1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913   -1.9168    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211   -2.6547   -1.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -1.1142    2.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.3325   -3.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    0.1273    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    4.4184   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    3.9935   -0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786   -1.5336    2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -3.2258   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604   -1.7973    0.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4477   -1.4980   -0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6314   -0.6798    1.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0768   -1.1063   -1.2872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3203   -0.3110    0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1600   -0.6900   -2.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.3108    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    0.4658   -0.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2877    1.9011   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    0.9868    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    2.3078    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    0.4944    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    2.8389   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    2.6221    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    3.1267    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.5194   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965   -0.5776    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -1.3680   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -1.4855    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -2.2758   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -2.3347   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -2.7634    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762   -0.6955   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796    0.1995    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -1.9415   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -1.1499    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    0.1814   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.5034   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1309   -2.6240    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -3.3701   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -1.8965    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    0.3591   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    2.1566   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    2.0725    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -0.5232    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    3.2457    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    0.3851   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    0.0730    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -1.3344   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252   -2.9346   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    4.8071   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -0.8752    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869   -3.1295    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 48  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  1  0  0  0  0
  8 52  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 53  1  0  0  0  0
 11 32  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13254473

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.08
19 0.42
2 -0.36
20 0.06
21 0.08
22 0.09
23 -0.15
24 0.42
25 -0.15
26 0.08
27 -0.14
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
46 0.15
47 0.15
48 0.4
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.45
53 0.45
54 0.45
6 -0.68
7 -0.36
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
6 1 12 13 14 15 16 rings
6 18 21 22 23 25 26 rings
6 27 28 29 30 31 32 rings
6 7 19 20 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
76

> <PUBCHEM_CONFORMER_ID>
00CA3F4900000002

> <PUBCHEM_MMFF94_ENERGY>
101.192

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18413392046570672393
10670039 82 14707197808280622511
11135926 11 18120944060022126412
11621639 183 14260808143324474602
12166972 35 17894919537468702374
12422481 6 17418104169489122071
12633257 1 15338840906283228945
13540713 5 18265922222881446632
13583140 156 15625648411151329776
13627167 48 11747202533549106114
13782708 43 17822571728654948587
13899415 180 18335139765641800012
14790565 3 10159688097697360474
14910302 57 17313664979188038387
15183329 4 15213018220181610050
15320294 125 17489595593165918823
17686467 74 18410851041878075400
1813 80 18272379684529632053
19303781 99 18409441501303233550
19319366 153 16546904263353114197
19841028 212 18199466739803613359
20028762 73 18272654541236663094
20691028 202 9151174267985760378
20775438 99 18120648304163040874
208703 8 18410013225705821186
21033650 10 15719385118914716085
229767 44 17275099539829478799
23536364 44 18041552555790741437
2748736 6 9007055725798792014
2838139 119 11963387466188108638
312425 54 16988572247080650754
34797466 226 16516533372914018109
392239 28 16702012072294047586
46194498 28 17241611817335061077
5080951 261 18125424333402205928
513202 73 18410579487901499189
5937810 71 8933557871204860458
6034566 193 10375575023613902336
6058803 2 18126873662022861505
613672 6 18408599237004784930
6431902 208 18339079289965797622
6712543 237 16272210764888103863
7970288 3 18410859871134259571

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
16.87
4.17
2.07
4.68
3.77
-0.59
-21.86
1.81
2.69
-0.89
-2.73
-1.09
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1297.148

> <PUBCHEM_SHAPE_VOLUME>
318.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
