NMPC 481-6-O-feruloyl-glucose (71307318)
  -OEChem-11112300593D

 45 45  0     1  0  0  0  0  0999 V2000
    4.9953   -2.2703   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742    0.1111   -0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -2.1217    1.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.9609    0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    1.6250    1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    3.5298   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -1.6859   -1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9801    0.7065   -1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2353    1.1235    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -1.0977    0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2507    0.1493   -0.5275 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -1.0971    0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8304    1.5112    0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3492   -1.4023   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    2.6925   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.1675   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.6496    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -0.2490    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -0.7358   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    0.0031   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.0399    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    0.4641   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619    0.6733    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    0.4214    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7661    0.4671   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -1.2211    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    0.0543   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.1625    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    1.6030    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -2.4781   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.8590   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -3.0390    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    0.7845   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -2.1058    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.7668   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    1.4795    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -0.1959    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -1.1798   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722   -0.1744   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -0.2416    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712    0.5762    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1385    1.2090    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    0.7112   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -0.5898   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958    1.1290   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  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 36  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 25  1  0  0  0  0
  9 23  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 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  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 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71307318

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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 0.08
24 -0.15
25 0.28
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.06
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.45
5 -0.68
6 -0.57
7 -0.57
8 -0.36
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <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 acceptor
1 9 donor
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
50

> <PUBCHEM_CONFORMER_ID>
0440103600000002

> <PUBCHEM_MMFF94_ENERGY>
68.7038

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.999

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17095245838546120831
10319926 262 16008753524387766581
10554248 39 18131346371601094574
10638233 991 18273216395740704737
10670039 82 17131559353421595552
10906281 52 17989219126987921779
11101153 10 18412545401591393465
11991303 11 17917418857062349975
12596602 18 18335990830401338051
13533116 47 17823133441367696962
13668630 136 11959732676546919613
13878862 14 18336811049175124004
13955234 65 18040710321790401018
14251740 57 12757415139069752080
14251764 75 18193847157374935796
14347332 77 8286210435019473079
14429380 56 18336533980460254421
14528608 73 17203886357878477851
14840074 17 18343022207245205805
15183329 4 16917355839551267136
15326921 28 13913978174869868903
15348495 7 17313393365049921113
15510800 12 11240012165632653716
155225 6 17825677922261005548
1577012 14 17847062177542056665
16079462 125 17385716981204907735
18335252 114 18341895187089890204
21033648 29 17313097558220926877
21150785 3 16415192403593228914
21315759 40 17417808392414259630
23081809 10 17632292350769697687
23522609 53 17631752503413733401
249057 25 17703793570011278674
328310 630 18343586252810685973
3472631 163 18200879582005597692
373842 8 17894347782848876725
394071 54 18334581243720097964
397830 11 17968390055677801707
406291 66 8718287710405867912
5364581 5 17024605601349864685
5718773 13 10951233090382093260
6898599 12 17986390212007379398
70634741 139 18264479758832211215

> <PUBCHEM_SHAPE_MULTIPOLES>
461.66
22.73
2.32
1.71
7.67
1.45
0.06
12.3
1.09
-6.59
0.13
3.22
0.07
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.677

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
