NMPC 028-(7Z)-Hexadecenal (5364438)
  -OEChem-10062318533D

 47 46  0     0  0  0  0  0  0999 V2000
    4.6933   -4.0351   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    0.3676    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    1.6601   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846    0.2333   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.7370    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -1.0722    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.0482    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782   -1.2094   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    1.0017   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -0.0815   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3162   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    3.2645    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -1.3879   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    2.9548    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -2.4697   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -2.5013    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -3.8263    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    0.3210    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -0.4915    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    1.7112   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    2.5215    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    1.0826    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    0.2936   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    0.8864    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    1.6603    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -1.9227   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -1.1269    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    3.8850    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.1589   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799   -1.2040   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8881   -0.3384   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    1.1871   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    0.6399   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.2501    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.2676   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    2.1262   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    3.0205   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    3.7112    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.7141   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.2125    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    3.1765    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4533   -3.3648   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9974   -2.5168   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683   -2.4871    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -2.2169    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.6714    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -4.6387    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364438

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 -0.29
14 -0.29
16 0.06
17 0.45
38 0.15
41 0.15
47 0.06
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
3 10 13 16 hydrophobe
3 9 11 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0051DAD600000001

> <PUBCHEM_MMFF94_ENERGY>
0.3432

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 18051697646554172214
11069576 57 18335427850577954142
12107183 9 18199762345391280305
13533116 47 18409167744777879455
13955234 65 18128250301977487113
14251740 57 18342171129500403114
14429380 30 18264211309842456130
14429380 56 9655030901391673203
15003188 105 18410863161447850134
15110567 62 18338519758705597387
17492 89 18338233752411925310
17859628 70 18339920519049721928
19026451 147 18410291398126909954
19032999 76 17754723937175014786
19427546 62 17619908800066825329
20621476 51 17979358564596083306
20645477 70 18335414737853479529
20775530 9 17971202430359453450
20843269 155 18046338627144467906
22224240 67 17842549932141349320
3014965 18 18411414043170702517
345986 75 17775010098279372449
444735 79 18266158584296432826
556388 4 18410857663457232977
56633871 153 17908996413208965385
59682541 52 18337099164577391031
6433294 58 18337675329259283435
7970288 3 18195244412514030574
88748 71 18337114462528219081

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
14.35
5.63
0.89
29.43
3.54
-0.08
15.92
-2.23
-8.86
1.06
-0.46
-0.28
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.318

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
