NMPC 258-2-Methyl[1,3,4]oxadiazole (558447)
  -OEChem-10132317213D

 10 10  0     0  0  0  0  0  0999 V2000
   -0.0185    1.1169    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -0.5999   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.0776    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.0299   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.7056   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.4939    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.4917   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -1.0397    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    1.4696   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
558447

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.28
10 0.15
2 -0.34
3 -0.34
4 0.3
5 0.18
6 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0008856F00000001

> <PUBCHEM_MMFF94_ENERGY>
1.8971

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222936080568235139
20096714 4 18339644571716682217
21015797 1 9294127255206511080
21040471 1 18266459986786901953
29004967 10 18333737909453040217
5460574 1 9295294940982058273
5943 1 16748681019069670448

> <PUBCHEM_SHAPE_MULTIPOLES>
107.65
2.13
1.07
0.57
0.86
0.01
0
-0.06
0
-0.22
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
216.013

> <PUBCHEM_SHAPE_VOLUME>
65.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
