NMPC 1406-p-hydroxybenzolated (peonidin-3-sophoroside) (44256840)
  -OEChem-12162310373D

 77 81  0     1  0  0  0  0  0999 V2000
    2.5959   -1.2541    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -2.5970    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.5293   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -2.2913    3.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.9822    1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -4.1458    0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.5670   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -1.8744   -1.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    1.2836   -3.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -4.7566   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.1410   -2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    1.8475    0.2789 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.2861   -2.2169   -0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744    1.9717   -1.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    4.0526    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    3.9199    2.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.2782    1.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9086   -2.4741    2.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4688   -3.8013    1.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8767    0.0794   -0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3373    0.1879   -0.6631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2300   -1.3242    0.6304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0571   -3.6969    0.9438 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5819   -0.4552   -2.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5078   -0.0635   -3.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0962   -0.2013   -2.4647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3556   -4.9492    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.3225   -3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.3263    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    1.1613    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.9634    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -0.2253   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.8880    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    1.1599   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -0.8685   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    1.8975   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    2.6385    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.8215    2.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.1280   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926    1.2530   -1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    3.3225    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.5052    3.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    3.2558    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    4.0683   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -0.3830    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -2.5070    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -4.6037    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.7748    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -0.2981    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.6080   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -3.5275    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -0.1370   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -0.6928   -3.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -1.2557   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -5.8300    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -5.1227   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -0.2169   -4.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.3938   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -3.0441    3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -4.2585    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    1.9324    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138   -2.2462   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    1.3113   -3.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -5.5643   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.4849   -3.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -2.0427    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455    2.9732   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    2.6494   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.2478    3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0148   -0.6272   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.4455    4.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369   -2.4716   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6864    1.3670   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    3.7578    3.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    4.7006   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    4.5292   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    3.0760   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
  4 59  1  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  6 60  1  0  0  0  0
  7 21  1  0  0  0  0
  7 61  1  0  0  0  0
  8 24  1  0  0  0  0
  8 62  1  0  0  0  0
  9 25  1  0  0  0  0
  9 63  1  0  0  0  0
 10 27  1  0  0  0  0
 10 64  1  0  0  0  0
 11 28  1  0  0  0  0
 11 65  1  0  0  0  0
 12 30  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 72  1  0  0  0  0
 14 40  1  0  0  0  0
 14 73  1  0  0  0  0
 15 41  1  0  0  0  0
 15 44  1  0  0  0  0
 16 43  1  0  0  0  0
 16 74  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  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 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  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 67  1  0  0  0  0
 37 41  1  0  0  0  0
 37 68  1  0  0  0  0
 38 42  2  0  0  0  0
 38 69  1  0  0  0  0
 39 40  2  0  0  0  0
 39 70  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 71  1  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
 44 77  1  0  0  0  0
M  CHG  1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
44256840

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.56
10 -0.68
11 -0.68
12 -0.87
13 -0.53
14 -0.53
15 -0.36
16 -0.53
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.56
21 0.28
22 0.56
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.09
3 -0.56
30 0.85
31 -0.18
32 0.03
33 0.09
34 0.92
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
44 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 0.4
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.15
71 0.15
72 0.45
73 0.45
74 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 13 donor
1 14 donor
1 15 acceptor
1 16 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 12 29 30 31 32 34 rings
6 2 17 18 19 22 23 rings
6 3 20 21 24 25 26 rings
6 32 34 35 36 39 40 rings
6 33 37 38 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
65

> <PUBCHEM_CONFORMER_ID>
02A34E4800000007

> <PUBCHEM_MMFF94_ENERGY>
147.3976

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.185

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18195780013307617792
11093857 51 18113334219359241727
11285246 1 18270984395884639429
11578080 2 17827652666027912132
11763715 3 17697033631006062403
12156800 1 17540249173964183494
13149001 5 18127427845382671386
13636023 20 18261391105223485549
14068700 675 17832133931714657698
15484559 13 18341318999557353567
15775530 1 17693954289572736323
16114785 44 15829706048153644401
20764821 26 17902506322619956939
20775438 99 17771044275559742127
22393880 68 18340480162605857823
23559900 14 18339067260147510265
24893989 43 17271130406813358511
3493558 16 17326320039874504469
35225 105 17254058220526565402
376196 1 16371308725523147973
513532 50 18058711594410139017
57527306 92 18060125532277884012
6669772 16 18127963316008634945

> <PUBCHEM_SHAPE_MULTIPOLES>
811.59
10.12
5.82
3.48
16.21
3.05
-0.52
-2.1
-8.8
-2.81
3.53
-3.55
-1.53
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1757.825

> <PUBCHEM_SHAPE_VOLUME>
437.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
