NMPC 538-9-oxabicyclo[6.1.0] non-6-en-2-one (5370128)
  -OEChem-12012303393D

 20 21  0     1  0  0  0  0  0999 V2000
    2.2684    0.2782   -0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -1.7157    1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.3395   -0.7720 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1957    1.1448   -0.4791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3655   -1.2687    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -1.5790   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    1.7291    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -0.6526    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    0.8141   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    1.5892    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -0.6457   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    1.8045   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -1.5363   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.6176   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    2.3310    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -0.7422    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -1.0040   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    1.2975   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.8912   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    2.0764    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5370128

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.29
11 0.1
12 0.1
15 0.15
2 -0.57
20 0.15
3 0.05
4 0.09
5 0.51
6 0.06
7 -0.19
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0051F11000000001

> <PUBCHEM_MMFF94_ENERGY>
13.6978

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.153

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17198538535110429342
16945 1 18271533107672931621
18185500 45 18265895765644441365
21040471 1 18340494343849566244
241688 4 17980478180912946451
2748010 2 18196659492699995821
5084963 1 18114465672679851359
66348 1 18267870471400915885

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.42
2.11
0.88
0.2
0.08
-0.07
0.11
0.3
0.19
-0.38
-0.09
-0.13
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.516

> <PUBCHEM_SHAPE_VOLUME>
111.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
