NMPC 107-1-O-caffeoyl-β-D-glucose (5281761)
  -OEChem-10102316103D

 42 43  0     1  0  0  0  0  0999 V2000
    2.8222   -0.7528    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -0.3996    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    2.2938    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    2.7739   -0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    0.7553   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -3.4123    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -1.2569   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568   -1.7236    0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284    0.9375    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.0586    0.5565 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7971    1.3176   -0.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1812   -1.1238   -0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3025    1.6230    0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4608    0.4555   -0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4076   -2.4840    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.1936   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    0.2917   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.4726   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.1057   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856   -1.0981   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    1.2251    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -0.7502    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    1.5729    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430    0.5853    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -0.0199    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    1.3952   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.2387   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    1.8676    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.3399   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -2.4479    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -2.8496    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458   -0.4435   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748    2.0644    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    2.5773   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -3.0749    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    1.2543    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.4430   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -2.1398   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    2.0287   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    2.6155    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418   -2.5847    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    0.1306    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  8 41  1  0  0  0  0
  9 24  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  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 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  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 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281761

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.71
17 -0.14
18 -0.18
19 0.03
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.45
42 0.45
5 -0.43
6 -0.68
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 10 11 12 13 14 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10

> <PUBCHEM_CONFORMER_ID>
005097E100000001

> <PUBCHEM_MMFF94_ENERGY>
64.3962

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.073

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411418419220273900
10411042 1 18050004390843725402
10595046 47 18412263965084155025
11315181 36 18334858351379608989
11719270 70 17918274221358313743
11724838 91 18342734169315328142
12107183 9 17836086671721071217
12166972 35 18334861644792207605
12236239 1 18201437003777004309
12596602 18 18411136931337471907
12616971 3 17988916773837374215
13073987 5 18411982460063759449
13167372 99 18343023268065256521
13167823 11 18409445878159289843
13533116 47 18335985281261263138
13785724 45 17839187307666125614
14211702 104 17895486924783288771
14251732 16 18411982498755297339
14251764 18 18409448115378113932
14341114 176 18409732833213395037
14461889 52 18262797492296436666
14849402 71 18263646319980185132
14933364 13 18412265038499002865
15183329 4 18410292489079822873
15250474 111 18271230733681583183
15348495 7 18041286568756250825
15475509 35 16951111878001911842
17844677 252 18410297973647700981
1813 80 16877664539082312974
18222031 100 15647052676886448191
19427546 62 18191024706752092112
20281389 69 18412262835555677225
21130935 74 18411703175731912203
21197605 99 18337393854251567394
21267235 1 18411419476262166254
21859007 373 17678731238360869093
220451 1 18410296917117362463
22956985 138 14130995355532018720
23081809 10 18060697291340617693
23536379 177 18411138026517215305
23559900 14 18335419092627901704
239999 70 18272938198483573566
3004659 81 18343306946396580524
312425 54 18113623361559431435
314173 85 16370443350237924469
3421961 26 18336823083831950346
3663271 9 18413673513358174179
4073 2 18114749342395783283
4340502 62 18186798093523244962
5104073 3 18339934744761758163
8272917 22 18411419501694593862
9995097 60 18335696088143808829
9996256 80 18342455972084628743

> <PUBCHEM_SHAPE_MULTIPOLES>
441.08
19.62
2.48
0.76
17.55
0.68
-0.03
-0.35
4.53
-3.44
0.15
-0.11
0
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.971

> <PUBCHEM_SHAPE_VOLUME>
245.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
