NMPC 234-2-ethyl-2-Butenal (5362897)
  -OEChem-10132317133D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.3398   -0.5632    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    1.1105    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -0.2851    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    2.1545   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -0.9503   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.4284    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -1.0380   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.3299    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    1.2012    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    1.9963   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    2.1280   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    3.1570   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.9707   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    0.6240    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.5294   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -1.0124    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -2.0675   -0.5397 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  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362897

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
6
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
13 0.15
17 0.06
2 0.14
3 -0.12
5 -0.29
6 0.14
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 6 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>
0051D4D100000001

> <PUBCHEM_MMFF94_ENERGY>
1.4038

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12962111046238306649
16714656 1 18342460305036671790
20096714 4 17617655905151439097
21040471 1 17546164104335230456
23552449 1 18266736888040336164
29004967 10 18409452517698668794
5943 1 15599413307476473321

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.59
1.84
0.71
0.89
1.21
0.02
-1.08
-0.05
-0.51
-0.24
0
0.14
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
250.946

> <PUBCHEM_SHAPE_VOLUME>
88.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
