NMPC 588-Apigenin 7 glucuronide (Apigenin-7-O-β-D-glucuronide) (5319484)
  -OEChem-12012304123D

 50 53  0     1  0  0  0  0  0999 V2000
   -3.2255    0.0993   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    0.8541    1.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3705   -1.7244    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -1.0241    3.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -2.4895   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -1.3145   -3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    0.7376   -2.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.0137    0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    4.3575   -0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    3.7875   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890   -3.5599   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -1.6485    1.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2579   -0.5665    1.7380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1820   -1.3366   -0.4832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8274   -0.9689   -1.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9563   -0.2461    1.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9799   -0.4099   -2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.2942    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    0.4292    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    2.6094    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.8823    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    2.1962    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    3.0655    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    2.6482   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.4066   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    1.6459   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -0.6337   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831   -0.2752    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -1.9804   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -1.2576    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.9628   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   -2.6014   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976   -2.6347    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    0.3419    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -0.5314   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -1.8176   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.1188    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -2.0078    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.1370    3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -3.2111   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -0.5916    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    3.2787    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -0.9413   -4.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    1.9684   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    4.5594   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    0.7580    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -2.2899   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -0.9638    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -4.0079   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570   -3.1320    0.0415 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 38  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  2  0  0  0  0
 11 32  1  0  0  0  0
 11 50  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 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 44  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 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319484

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
119
103
37
92
55
90
81
101
47
60
27
63
9
40
111
11
29
64
24
68
8
49
53
65
89
113
97
72
10
110
118
94
56
114
21
14
78
75
77
7
3
41
12
102
85
100
43
99
84
1
19
80
120
87
106
98
83
105
5
116
117
6
62
35
46
109
93
86
67
50
15
95
4
69
73
88
25
26
91
71
112
32
52
30
48
51
76
58
23
107
54
39
20
13
17
79
59
82
104
22
57
36
18
96
70
38
108
33
61
42
115
45
31
28
44
66
16
74
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.57
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.34
16 0.56
17 0.66
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.09
23 0.08
24 0.47
25 0.05
26 -0.14
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.15
42 0.15
43 0.5
44 0.15
45 0.45
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
6 -0.65
7 -0.57
8 -0.16
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
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 7 acceptor
1 8 acceptor
1 9 donor
3 6 7 17 anion
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings
6 8 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
21

> <PUBCHEM_CONFORMER_ID>
00512B3C00000002

> <PUBCHEM_MMFF94_ENERGY>
101.3297

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14907911486824674137
10622 236 17844514720696537591
10670039 82 14851596683135734471
11135609 149 18337942480704957652
11135926 11 18119822545466764468
11227688 84 18118689816588223634
11410812 94 16009305406622163582
11828042 74 17899705561640254166
12107183 9 18269011812322304761
12166972 35 17967542276446828638
12342043 65 17678193787343122675
12422481 6 17131561530943582462
12633257 1 15697998560975668689
13540713 5 18193865724255351600
13673619 4 17386584551950967291
13782708 43 17749954483029580371
14429380 30 18336553724936934842
14950920 106 16271913914017851922
15163728 17 13623531199612026928
15183329 4 15647052651480731978
15320294 125 17417816166874421039
1813 80 18201170913415716453
19315092 285 17632292419515412656
20028762 73 18272654520078363662
21033650 10 15936407823368980045
22393880 68 17458619034084170267
23536364 44 18040992899855703017
23559900 14 18260554467327816328
23569914 152 18048847768702616183
25025965 108 18053363432778556706
2838139 119 13623532338174038078
314194 84 18340779237815404256
34797466 226 16444196494148038525
4015057 19 18263087758939067041
44880568 143 17022619763222425436
46194498 28 17314234547258964044
5364581 5 13901608779713993331
5937810 71 9077671951284668594
613672 6 18334001796992549624
6431902 208 18339360769311218046
6691757 9 17202489892792313777
6712543 237 15913330148165190414
7970288 3 18411704308938659538

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
17.02
4.16
2.03
9.41
2.57
-0.86
-20.82
-1.2
4.6
-0.62
-5.4
-0.67
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1311.12

> <PUBCHEM_SHAPE_VOLUME>
314.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
