NMPC 135-2- hexenal (5281168)
  -OEChem-10102316213D

 17 16  0     0  0  0  0  0  0999 V2000
   -3.4902    0.3127   -0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    0.4753    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -0.6040   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.2263   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -0.3693    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -0.1332   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.0920    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    1.4621   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.5025    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.5890    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.6325   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.7382    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.2285   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    1.0089    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -0.4038    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -0.0932   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.0496    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281168

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
21
24
15
1
19
10
5
14
23
7
20
8
22
17
18
9
12
13
16
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 0.15
16 0.15
17 0.06
3 0.14
5 -0.29
6 -0.14
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0050959000000002

> <PUBCHEM_MMFF94_ENERGY>
-0.4472

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13334734630743177335
14325111 11 18260267460095468290
14390081 3 18412542106823339729
21293036 1 16200430286223499128
5460574 1 9151174250826327419

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.99
0.73
0.7
0.14
0.03
-0.02
-1.1
0.69
0.15
-0.01
-0.01
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.277

> <PUBCHEM_SHAPE_VOLUME>
89.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
