NMPC 052-(E,E)-2,4-Decadienal (5283349)
  -OEChem-10072302003D

 27 26  0     0  0  0  0  0  0999 V2000
    5.2332   -1.1546    0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.2827    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    1.2227   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -0.9339   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.9256    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -2.4230    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.3320   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    0.8758    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.3064   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.1459    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -0.7224   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.7880   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.4454    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.7135    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.3818   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.7872   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -0.4525    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    1.8992    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.9824    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -2.8700   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -2.9382   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.6010    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    1.2951   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    0.9233    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.2540   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.1123    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.7423   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  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
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283349

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.14
11 0.5
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
5 0.14
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509E1500000001

> <PUBCHEM_MMFF94_ENERGY>
2.1291

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9511462246907239542
11046707 91 18410573981004274345
11159736 12 17968366837322132202
11458722 379 18260547827055409115
12006461 19 18340487867360494283
12757275 245 18409450263056778193
13237642 15 17988350534260802928
13255334 9 18198632034199732878
14123255 352 9727640492293406931
14123260 362 8862941714290430007
14251710 61 18411138077840616227
14251732 16 18411695513884172304
14252887 29 16702025240900822668
177051 138 18411136948137675292
17834072 33 18333737922960648812
18915474 69 18260553367478227206
20281475 54 18339085998778281065
20374829 77 18408600375091912443
20621476 21 17845671273995845006
20671657 53 18261115222473938221
20828058 44 18271807869927124712
22485316 2 18335137536469032744
22926399 65 8214142953887149998
23402539 116 16805608010744964980
23403322 49 18408884057708303915
27216 239 10592042479687458671
4028521 119 11386361543475382975
4416823 128 18411419557291518825
57265010 4 17703233910308702713
59345605 10 18411978074859900194
59345606 119 18411982455388886470
59345606 38 9583250418179562971
7062679 117 18335708239070395582
8199 26 9006795184677006159

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.18
2.11
0.68
6.37
0.38
0.01
8.01
0.05
-2.29
-0.08
0.05
-0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.717

> <PUBCHEM_SHAPE_VOLUME>
139.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
