NMPC 476-6-O-caffeoyl-glucose (44150232)
  -OEChem-11112300573D

 42 42  0     1  0  0  0  0  0999 V2000
    4.7179   -2.3045   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.0575   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -2.0242    1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -0.9364    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    1.6829    1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    3.4918   -0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.7574   -1.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080    0.6955   -1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5573    1.2572    1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -1.0902    0.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9892    0.1106   -0.4616 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0947   -1.0541    0.8849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5579    1.5025    0.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0684   -1.4090   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.6376   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -1.1815   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.6229   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -0.2141   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -0.7359   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -0.0016   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    0.0676    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936    0.4924   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    0.5619    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692    0.7742    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.1729    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166   -0.0357   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -0.0923    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    1.6027    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -2.4939   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -0.9164   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -3.0416    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    0.6943   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -1.9857    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    2.6601   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    1.5299    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.1195    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -1.2298   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -0.2189   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -0.1009    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480    0.7732    2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    0.4462   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4942    1.3930    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 15  2  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 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 37  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>
44150232

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.28
11 0.28
12 0.28
13 0.34
14 0.28
15 0.45
16 0.71
17 -0.14
18 0.03
19 -0.18
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.06
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
41 0.45
42 0.45
5 -0.68
6 -0.57
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
160

> <PUBCHEM_CONFORMER_ID>
02A1ADD800000001

> <PUBCHEM_MMFF94_ENERGY>
55.8976

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.003

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16950286221297945751
10319926 262 15936414446878158501
10638233 991 18343865515504803281
10670039 82 17274830116435528568
10906281 52 17988655077623053923
125118 31 18335421219280869581
12516196 113 15936415511703149615
12596602 18 18335144202337566979
13533116 47 17750229218896758906
13668630 136 11672063051605000437
13782708 43 10519985963586263929
13955234 65 17967806103677746770
14251740 57 12468902179718480424
14251764 75 18264776648077022084
14347332 77 8502383221602265111
14429380 56 18335408080796024445
14528608 73 17275098431885618835
146900 427 18186802461225436330
14840074 17 18342458153654000989
15183329 4 16917073264915222600
15348495 7 17603591862783649211
155225 6 17825396442878544860
16079462 125 17240473694262270303
17492 89 11170728600713049136
17844677 252 18263643978599639686
18335252 114 18342458132637613388
1979834 28 17095243614201850734
20281389 69 18341610382975474041
21033648 29 17240754078401450069
21315759 40 17560796585197813855
23081809 10 17775279444331722639
328310 630 18273218595386426241
3472631 163 18200878482377951380
394071 54 18333454244159241764
397830 11 17896049882977867835
4340502 62 17385443219694243698
5104073 3 17895187865946457978
531348 171 9007066738880481107
5364581 5 17024604497622403949
5718773 13 11239462371259122364
59682541 52 13901916574307854501
6898599 12 17986389112295272070

> <PUBCHEM_SHAPE_MULTIPOLES>
441.08
21.67
2.39
1.42
13.95
1.44
-0.23
12.57
-0.51
-6.1
0.16
1.23
-0.12
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.639

> <PUBCHEM_SHAPE_VOLUME>
251.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
