NMPC 1167-Isoxazole, 4,5-dimethyl-a (81512)
  -OEChem-12162301553D

 14 14  0     0  0  0  0  0  0999 V2000
    1.0567   -0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    0.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    1.1529    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    2.4857    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    1.1554   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -2.4639    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.5409   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.4701   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.2254   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81512

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.02
14 0.15
2 -0.41
3 -0.18
4 -0.04
5 0.18
6 0.18
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00013E6800000001

> <PUBCHEM_MMFF94_ENERGY>
2.5431

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 9221306604346537550
21040471 1 9221864056768167746
23552423 10 10807667722069607952
29004967 10 10086478223715038117
5943 1 11913245780233164773

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
1.93
1.86
0.59
0.45
0.99
0
-0.65
0
0.16
0
0.02
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
268.16

> <PUBCHEM_SHAPE_VOLUME>
81.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
