NMPC 425-4-Methyl-4-hepten-3-one (5362893)
  -OEChem-11112300403D

 23 22  0     0  0  0  0  0  0999 V2000
    1.8949    1.2957   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    0.4865    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -1.0935    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.3051   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.5655    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -0.5776    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.9098    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -1.0879   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.6726   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -1.5298    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.7065   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -1.4106    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.3345    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.5786    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732    2.0031    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    2.5038    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    2.3556   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   -2.1077   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.4921    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -0.6645   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    0.1784   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -0.6907   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   -1.5905   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362893

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
15
23
3
18
10
25
24
6
26
5
22
13
21
12
14
17
4
2
20
19
16
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.15
2 -0.12
3 0.06
4 0.49
5 0.14
6 -0.29
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0051D4CD00000001

> <PUBCHEM_MMFF94_ENERGY>
6.1645

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18189058611708766222
12897270 3 18260832609008789550
12932764 1 17703515501307305433
14128692 85 18412833460382943694
14390081 3 10809352156212731702
15477762 27 18124025986977629039
20201158 50 18334294257899802827
20645477 70 18411696617132124383
20651381 32 18334289898892677535
20653085 51 15574722382627002343
20711978 1 18409729547616128580
20711985 344 17969212339840700977
23552423 10 18259991456848933984
29004967 10 18263086676723443417

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.95
1.6
0.73
0.12
0.72
0.02
-2.43
0.72
-0.21
0.04
0.33
-0.09
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.004

> <PUBCHEM_SHAPE_VOLUME>
114.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
