NMPC 495-7-Oxabicyclo[4.1.0]heptane, 1-methyl- (224243)
  -OEChem-11112301043D

 20 21  0     1  0  0  0  0  0999 V2000
    0.8170    0.7274   -1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -0.1625    0.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2425    1.1648    0.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1508   -1.4275   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    1.2611    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.1984   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.0812    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.2838    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    1.9924    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.9388    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -2.1026   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.6426   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    1.9904    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.1279   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -0.9405   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    0.0017    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.3322    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -0.9911   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    0.6742    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -0.6464    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  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
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 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
M  END
> <PUBCHEM_COMPOUND_CID>
224243

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.04
3 -0.05
4 0.09
5 0.09
8 0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00036BF300000002

> <PUBCHEM_MMFF94_ENERGY>
9.2582

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8698655182349556040
16714656 1 18411422778295503182
16945 1 18411979135247258874
18185500 45 18265893734098686019
21040471 1 18197224654535259073
23552423 10 18261679177518232718
29004967 10 16587738737717986536

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.41
1.5
0.8
0.52
0.09
0.07
0.14
-0.46
-0.36
0.07
0.08
-0.05
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
320.437

> <PUBCHEM_SHAPE_VOLUME>
94

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
