NMPC 043-(E)-Hexadec-11-enal (5283376)
  -OEChem-10062318593D

 47 46  0     0  0  0  0  0  0999 V2000
   -4.9912   -0.6220    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    2.6958   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    2.2020   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    1.6240   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    1.7622    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    2.1526   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.2184    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    1.1084   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    0.0379   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    1.6174   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -1.1201    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.7600   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -2.3283   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -1.6024   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -3.4897    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    0.5560    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -3.0522    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    3.5561    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    3.0586   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    3.0066   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    1.3847   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    1.2905    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.7515   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.0039    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    2.6196    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    2.5105   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0180    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.0214    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    0.9168    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.7020    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.2638   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.3090   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    0.3588   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.4135    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    2.0348   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -1.5780    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -3.1880    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -3.5480   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.5124    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -1.9366   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -1.1505   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -3.8915    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -4.3010   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    0.9134    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -2.2655    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -2.6688   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -3.8978    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  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 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  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 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283376

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 -0.29
12 0.14
14 -0.29
16 0.45
36 0.15
41 0.15
44 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 17 hydrophobe
4 12 13 14 15 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>
00509E3000000003

> <PUBCHEM_MMFF94_ENERGY>
-1.1969

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18336273400847766747
12038231 1 18122344571225556983
12596602 18 17060337444271863705
13402501 40 18410014299494630522
14251705 54 17762615088771343774
15006816 218 18410859867218255679
15256400 18 18338799026063914571
17093844 170 18411417310860235800
19930381 70 18193557753413472659
20621476 13 17905598913689352151
20621476 7 18049734206296585211
20645477 70 18259704514353293796
21197605 99 18269838782267968127
21673915 165 18413103978861314933
23227448 37 18341331171415503607
3052486 1 18190471635022959524
33824 294 18339357475055263440
338550 245 18263085564374399621
5282274 181 18409731793836551780

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
9.53
4.6
0.79
7.86
3.28
0.04
-2.65
1.7
0.23
-0.34
-0.36
-0.16
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.66

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
