NMPC 759-Cis,cis,cis-7,10,13-Hexadecatrienal (5367366)
  -OEChem-12012309163D

 43 42  0     0  0  0  0  0  0999 V2000
    4.8509   -1.1244   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    1.7920    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    1.9296   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.7059   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    3.0391    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.5912    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    3.1952   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    2.5615   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    1.6168    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.4556    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    0.5733    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -1.3447    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -0.7466    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -2.8445    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -3.0266   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.5938   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -2.8684   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    1.5513    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.7505    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    0.9727   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    2.1494   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    0.9364   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.2542   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    2.8576    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    3.9940    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.3049    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    1.5409    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    3.8641   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    2.7737   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    1.1709    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    2.1975    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -0.5972    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    0.9128   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -0.9239    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -1.0628    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -1.4142   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -3.3466    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -2.0827   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -3.7236   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -4.6760   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -3.8235    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -2.5072   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.1511    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367366

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
40
49
52
5
71
70
42
10
75
39
24
14
37
64
51
21
73
48
55
34
28
57
53
74
23
17
66
4
31
43
13
3
60
50
72
56
12
25
78
18
45
38
58
77
35
6
36
26
47
46
62
27
15
54
44
30
67
16
63
61
68
59
20
11
1
22
32
69
29
65
33
79
19
76
8
41
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.45
11 -0.29
12 0.28
13 -0.29
14 -0.29
15 0.14
16 -0.29
28 0.15
29 0.15
32 0.06
33 0.15
36 0.15
37 0.15
40 0.15
5 0.14
6 0.06
7 -0.29
8 -0.29
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 17 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051E64600000002

> <PUBCHEM_MMFF94_ENERGY>
9.2574

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17619345850603475038
12038231 1 17834115238661246795
12990986 174 18264203776479530530
13402501 40 18341052925810555079
14251751 93 18335977593327539762
14251757 5 18337969947373529108
14647877 51 17909832029467959590
14916288 52 18193557998052528681
15006816 218 18267868285331056021
15927050 60 17908418053409673853
20531524 4 18125742113990736494
20621476 51 17983010347496726751
238918 7 18201433619923589278
445580 160 18341619188318028486
5047190 48 18053375785198451728
532947 4 18050284761596901789
56633871 153 18194976351353013203
57583515 115 18410573985214865100
602551 16 18410571765365847136
6437827 68 18194685865856700950

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
8.41
5.31
0.9
10.98
1.68
0.04
0.98
-1.27
-3.46
1.11
0.03
0.07
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.583

> <PUBCHEM_SHAPE_VOLUME>
213.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
