NMPC 1662-γ-butyrolactone (7302)
  -OEChem-12162313063D

 12 12  0     0  0  0  0  0  0999 V2000
    0.0343   -1.1278   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.0234   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.6742   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    1.2058    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.7813    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    0.0057    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    1.1923    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.7676   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    1.4990    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    2.0332   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -0.9558    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -1.4102   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7302

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
5 0.28
6 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_CONFORMER_ID>
00001C8600000001

> <PUBCHEM_MMFF94_ENERGY>
1.2927

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9150909264207915089
16714656 1 18410582794266564388
20096714 4 18265896860739847492
21015797 1 9005326241115244921
21040471 1 18194118521275607137
29004967 10 18271251615537483203
5943 1 16304239491275714201

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.94
1.21
0.6
0.52
0.06
0.01
-0.06
-0.08
-0.25
0.04
-0.05
0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
221.034

> <PUBCHEM_SHAPE_VOLUME>
68.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
