NMPC 1441-Pyranopyrrol (54337833)
  -OEChem-12162310483D

 14 15  0     0  0  0  0  0  0999 V2000
    0.9224    1.4066    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -1.1360   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -0.7126    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    0.7279    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    1.2254    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -1.4249    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -0.0286   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -0.7006   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.6427   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    2.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -2.5077    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.0176   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -1.2591   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    1.2664   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54337833

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.15
10 0.15
11 0.15
12 0.06
13 0.15
14 0.15
2 -0.62
3 0.17
4 0.08
5 -0.14
6 -0.15
7 0.38
8 -0.15
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
033D212900000001

> <PUBCHEM_MMFF94_ENERGY>
26.4701

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.429

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410575080420891623
18185500 45 18338233765170096698
21040471 1 18338517426290409760
23402655 69 18195790887880000053
23552423 10 18261115157864532782
2748010 2 18410573993773040900
29004967 10 18334863813507183050
369184 2 16298382470001440296
5084963 1 18272370884072791114

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
2.91
1.52
0.6
0.03
0.02
0
0.02
0
0.09
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.245

> <PUBCHEM_SHAPE_VOLUME>
94.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
