NMPC 1278-Myricetin 3-O-α-L-rhamnopyranoside (5352000)
  -OEChem-12162305433D

 53 56  0     1  0  0  0  0  0999 V2000
    1.0901    2.7119   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.6440   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    1.6931   -0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    3.8627    1.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5878   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.4835    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    2.2486   -1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    2.6740   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -0.8759    1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -4.7066   -1.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -2.9303    2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -4.7427    0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.7925    0.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3637    3.2699    0.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8259    1.0701   -0.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612    3.4134    0.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3664    1.3095   -0.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4225    4.8740    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.2112   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.0054   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    1.1297   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    0.6215   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.6646    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -1.9840   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    1.4113   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -1.1704    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.9993    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -2.8958   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    0.9034    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116   -0.3849    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -3.8222   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -2.9256    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -3.8372    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    1.3141    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    3.7930   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    0.0019   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    3.0154    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    0.9108    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    5.3310   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    4.9457    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    5.4622    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    2.0668   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    4.8272    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    1.1300   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.1747    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.2929    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -2.8910   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718    1.5044    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738    3.0454   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5332   -1.7788    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -5.2711   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -2.2299    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -4.6038    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 15  1  0  0  0  0
  5 44  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  8 25  1  0  0  0  0
  8 49  1  0  0  0  0
  9 30  1  0  0  0  0
  9 50  1  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  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 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 32  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352000

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
19 0.09
2 -0.36
20 0.05
21 0.47
22 0.09
23 0.08
24 0.03
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 0.08
33 0.08
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.68
50 0.45
51 0.45
52 0.45
53 0.45
6 -0.16
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 12 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 donor
1 9 donor
6 1 13 14 15 16 17 rings
6 22 23 25 26 29 30 rings
6 24 27 28 31 32 33 rings
6 6 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
195

> <PUBCHEM_CONFORMER_ID>
0051AA4000000003

> <PUBCHEM_MMFF94_ENERGY>
103.2011

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.536

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337673019674433057
10074138 170 17404284687054690745
10290309 65 18337943580448921332
11578080 2 16589132836815917839
12160290 23 17250331068986482958
12422481 6 18116406216683061896
12633257 1 17905589353282834960
12741549 16 17697013865418873587
12788726 201 17543924407655671394
12925494 130 18338230458811073057
131258 43 17700146408765263974
13140716 1 17903086869449820737
13540713 4 18114180784206577181
13692114 37 18048039863664104635
13757389 114 17615989023801247916
138480 1 18267302019589009638
140371 6 17547851854683970941
14466204 15 18410571807820076736
14856354 85 16589422197864630592
14955137 171 18268425737964176494
15420108 30 18269828873345847503
15927050 60 18268711791576615070
17913733 40 18340777034797718947
19611394 137 18261396581571539066
20028762 73 18051701237426458815
20600515 1 17540243255531119030
21033648 29 18055349390615448657
21120745 212 17478065864954993246
21133665 82 18335710486103026982
22182313 1 17894627029480371335
22440779 20 16109862148351963171
22956985 138 17822282432157702786
23558518 356 17546442744633668996
23559900 14 18194116309879263051
3178227 256 18337120067228860928
3298306 158 18409169926156776012
3411729 13 18334017185301253491
3418910 222 17902796255232136738
4015057 19 18193821662596682125
5104073 3 18262814973815462873
5265222 85 18117855498000891836
5385378 56 18411711980087295185
59755656 215 18259988193095814815
79837 15 17974572703865898499

> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
10.05
6.76
1.4
14.06
2.57
0.04
-4.26
2.96
-10.22
0.46
-0.78
0.64
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1343.026

> <PUBCHEM_SHAPE_VOLUME>
323.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
