NMPC 356-3-hexenyl-1-O-β-D-glucopyranoside (5318046)
  -OEChem-10152314443D

 40 40  0     1  0  0  0  0  0999 V2000
    1.3415   -0.9905    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -0.4297    0.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.9503    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    0.9781   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    2.2403   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -3.0513   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    1.7525   -0.1506 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1079    0.6685    0.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6787    1.3457    0.1855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6636   -0.7027   -0.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3752   -0.0727   -0.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5769   -1.8170    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.7409   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -2.0855    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -1.1557   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -0.3699    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    0.5514   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665    1.9290   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.9844   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.6587    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    1.4334    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.7310   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -0.1119   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.8788    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.6801   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    3.1740    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.9819   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    2.1766   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -2.4729    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -1.8043   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -3.1118    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -2.0425    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -3.1598    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561   -1.1474   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -0.3709    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776    0.1335   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486    0.6327    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546    2.5893   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    1.8771   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    2.3872    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318046

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.28
14 0.14
15 -0.29
16 -0.29
17 0.14
2 -0.56
26 0.4
27 0.4
28 0.4
3 -0.68
33 0.4
34 0.15
35 0.15
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 18 hydrophobe
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 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051259E00000001

> <PUBCHEM_MMFF94_ENERGY>
33.2126

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18114754836318207544
1100329 8 16678652638550648531
116883 192 18269843003835301982
13675066 3 18114187453831942715
14178342 30 17907844446982488530
14790565 3 17976263757382254988
15042514 8 17760925139526650362
15196674 1 18410012118268351165
15256400 18 18410292467752938997
15442244 35 18412266108051114363
1601671 61 18410013268892513628
18186145 218 17748819735347598067
20645477 70 18343305859485687334
20832881 197 18116153268441989210
21065198 57 18409168848463246099
21065199 12 18263368152106595915
21279426 13 18192711142497773317
21421861 104 17895743007596295298
21452121 103 18341322388259663376
21478907 32 17906453221302899818
22289505 5 18411700963358939852
23402655 69 18341613745639487221
23559900 14 18342737407947749842
34934 24 18340483460687378638
351380 180 18410853257743602637
4214541 1 18410856590385185595
5104073 3 18408886265453428763
5207 123 18057611953674933422
543358 83 18411705382785348178
6430166 295 18409728474222308265
6443956 14 18338521820232364534
7832392 63 18268145533991460119
8272917 22 18412549829311993366

> <PUBCHEM_SHAPE_MULTIPOLES>
335.22
10.34
3.04
0.67
10.74
0.15
-0.01
1.09
-0.12
-1.59
0
0.08
0.03
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.85

> <PUBCHEM_SHAPE_VOLUME>
198.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
