NMPC 1393-Peonidin-3-rutinoside (44256842)
  -OEChem-12162307283D

 76 80  0     1  0  0  0  0  0999 V2000
   -0.0407    1.2964   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869    0.8225   -0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -0.8863   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    3.9507   -1.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    5.3577    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    1.3587    1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    3.1641    1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    1.5014    0.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068   -0.7241    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -2.7094   -0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -1.7719   -0.0343 O   0  3  0  0  0  0  0  0  0  0  0  0
   -6.8357    1.6863   -0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950   -2.7581   -1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.6183    3.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -2.6494    1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    1.9260   -1.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2042    3.3004   -0.8697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0667    4.1636   -0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7253    3.4043    0.7464 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8482    0.2058    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9679    0.3586   -1.0332 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1877   -0.4351   -0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9833   -1.7137   -0.9654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1766    2.0537    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8074    0.9904   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768   -1.4243   -2.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7672   -2.6788   -2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.5330    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -0.9024    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130    0.9349    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.0005   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.3610    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -1.3309   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    0.3995   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -2.2571   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -1.2751    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -1.8782   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601   -0.5289   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -1.8555   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -1.7067    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -2.3095   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -2.2239    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -0.4102    3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.0276   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    3.2105   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    4.4660   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    3.9955    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.3772    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    1.1083   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944    0.2779   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543   -2.1103   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    2.2356   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    1.4090   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.0131   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -0.6925   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833   -3.1811   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -2.4147   -3.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -3.3851   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    4.0449   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    5.8805    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    2.4791    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    2.0393    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   -1.1389    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622   -3.5649   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047    1.9591    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733   -3.2885   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.8848    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -1.9472   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3830   -0.2195   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -2.7098   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7766    1.7637   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7490   -2.3094   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -2.9582    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -0.4887    4.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.4459    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.2620    3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 59  1  0  0  0  0
  5 18  1  0  0  0  0
  5 60  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 61  1  0  0  0  0
  8 20  1  0  0  0  0
  8 62  1  0  0  0  0
  9 22  1  0  0  0  0
  9 63  1  0  0  0  0
 10 23  1  0  0  0  0
 10 64  1  0  0  0  0
 11 29  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 71  1  0  0  0  0
 13 39  1  0  0  0  0
 13 72  1  0  0  0  0
 14 40  1  0  0  0  0
 14 43  1  0  0  0  0
 15 42  1  0  0  0  0
 15 73  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  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 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 66  1  0  0  0  0
 36 40  1  0  0  0  0
 36 67  1  0  0  0  0
 37 41  2  0  0  0  0
 37 68  1  0  0  0  0
 38 39  2  0  0  0  0
 38 69  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 70  1  0  0  0  0
 43 74  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
M  CHG  1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
44256842

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.56
10 -0.68
11 -0.87
12 -0.53
13 -0.53
14 -0.36
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.56
25 0.28
26 0.28
28 0.09
29 0.85
3 -0.56
30 -0.18
31 0.03
32 0.09
33 0.92
34 0.08
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.08
4 -0.68
40 0.08
41 -0.15
42 0.08
43 0.28
5 -0.68
59 0.4
6 -0.36
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.15
71 0.45
72 0.45
73 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 10 acceptor
1 10 donor
1 12 donor
1 13 donor
1 14 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 24 rings
6 11 28 29 30 31 33 rings
6 3 20 21 22 23 26 rings
6 31 33 34 35 38 39 rings
6 32 36 37 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
02A34E4A00000001

> <PUBCHEM_MMFF94_ENERGY>
145.2839

> <PUBCHEM_FEATURE_SELFOVERLAP>
127.056

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17749378253026560717
10675989 125 18114468967015609564
10930396 42 18265308743312378728
11513181 2 17978800008231435830
11578080 2 13685201703645814849
11607047 403 17486478579957982136
11828532 37 18336829813449845090
12166972 35 18341896324702517097
12202916 173 18409729595473068890
13782708 43 17203328858212461159
13811026 1 18409166649059961538
14028597 1 17749381517470484834
14068700 675 18409451366837753428
14295345 954 18270680990483031967
14394314 77 18410858720383659081
14415361 192 17459170946473489244
14681490 219 18261392213272299925
14725015 67 18410283693561833352
15001296 14 18335418010491503703
15183329 4 17821727252052866031
15320295 40 18040987428684630886
15328829 1 18269851830811098241
15420108 30 17761224210657727929
18681886 176 18341889727654128779
19315092 285 16987737718060754110
20028762 73 18343025475747070942
20775438 99 17767106967613137071
23559900 14 18201151157415045475
24771293 8 18342742927139201544
24893992 56 17821734949251412747
27425 322 11963682173943415926
4353968 344 18123475978056739270
508180 173 18408606955372505945
513532 50 18271235122968458072
5265222 85 17109329728164625644
57527306 92 18334005116938783470
57527452 28 16516224328943382496
6004065 56 18339924930233900876
6086070 43 18335966628977913309
6669772 16 17980477090055089545

> <PUBCHEM_SHAPE_MULTIPOLES>
796.88
16.62
4.73
2.35
15.65
6.01
-1.31
-12.17
7.96
-1.09
0.81
-2.91
-1.09
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1726.807

> <PUBCHEM_SHAPE_VOLUME>
429.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
