NMPC 245-2-Hexenyl; isovalerate (5352460)
  -OEChem-10132317163D

 33 32  0     0  0  0  0  0  0999 V2000
    0.8151   -0.6877    0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.7019   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    1.3771    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    0.0558    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    1.1340   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1588    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.8824    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602   -0.4120    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    1.0415   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.5343   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.7632   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -1.1955    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    1.4096    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    1.9729    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.2420    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.4757    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.6295   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    2.0865   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    0.5258   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    1.6626   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    2.2981    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    3.1533   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.5813    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -1.0807   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    1.2063   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.7138    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -2.5805    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -1.3950   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -0.6581   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -1.3072    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200    2.4519   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    0.7773   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    1.2933    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352460

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 -0.29
12 -0.29
2 -0.57
29 0.15
30 0.15
4 0.06
7 0.66
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0051AC0C00000002

> <PUBCHEM_MMFF94_ENERGY>
5.9698

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334299781253820429
122479 349 18335138713327157723
12596602 18 14490478582041923789
13081056 2 18337108961118042709
14123260 362 17988934366292508841
14252887 29 13190329159060820602
14415576 193 18271805692389352695
177051 138 9079117769353825155
17834072 32 18412826889420610413
17834072 33 18343012320810277983
18186145 218 18260822670734262399
20374829 77 11023834955074653991
20621476 66 18261678190097988364
212847 35 18335138674360936192
21354914 76 8718829799258981641
21501925 9 8214151732937628270
21503847 285 18260268507972348072
21652331 79 18334293146152067733
22289505 5 18342177726443296348
22485316 2 9151172060883863739
23402655 69 18273214209412134972
23500284 214 18113620109952806979
23557571 272 18200604716841442319
449060 62 18407759235431862903
59345605 21 10952051147784918437
633830 44 18408880707671087343

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.39
2.1
0.86
11.19
0.41
0.02
6.04
0.54
-0.54
0.12
-0.58
0.04
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.375

> <PUBCHEM_SHAPE_VOLUME>
161.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
