NMPC 160-2,3-dihydro-3,5-dihydroxy-4H-Pyran-4-one (6429124)
  -OEChem-10102317013D

 15 15  0     1  0  0  0  0  0999 V2000
   -0.0164   -2.0078   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7366    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    0.7414    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.0743    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    0.0578   -0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1546   -1.2866    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    0.8569   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    0.0810    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -1.2537   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -0.0601   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -1.9056    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -1.1742    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -1.8986   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    0.7854    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    1.6950    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6429124

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.36
13 0.15
14 0.4
15 0.45
2 -0.68
3 -0.53
4 -0.57
5 0.34
6 0.28
7 0.49
8 0.09
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_CONFORMER_ID>
006219C400000002

> <PUBCHEM_MMFF94_ENERGY>
10.5748

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11814169354458887875
18185500 45 18410290324036536255
21040471 1 18410014350960294150
241688 4 16825025132145125779
2748010 2 18410859858185553863
29004967 10 18187657872613138041

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.39
1.93
0.61
0.06
0.13
-0.01
-0.47
0.06
-0.01
0.07
-0.04
0.03
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.802

> <PUBCHEM_SHAPE_VOLUME>
91.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
