NMPC 376-3-Pentene-2-one (637920)
  -OEChem-10152314503D

 14 13  0     0  0  0  0  0  0999 V2000
    1.2599   -1.2752    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    0.5068    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -0.0635   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -0.2958   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    0.9165   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.2111   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.5861    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.3761   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.6688   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.8574    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.9418   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.3048    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -0.1552    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.1508   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637920

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0009BBE000000001

> <PUBCHEM_MMFF94_ENERGY>
4.578

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222934981067169859
14390081 3 18272650181606909041
20096714 4 18341894146885053160
21040471 1 18338517576782979238
23552449 11 18115294575672217026
29004967 10 18187089459482363185
5460574 1 9223236243216734497

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.57
1.01
0.6
1.44
0.17
0
-0.63
0
-0.47
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
210.982

> <PUBCHEM_SHAPE_VOLUME>
76.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
