NMPC 162-2,3-dihydrobenzofuran (10329)
  -OEChem-10102317023D

 17 18  0     0  0  0  0  0  0999 V2000
   -1.5300   -1.1970   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.2268   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    0.7216   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0675    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -0.6651   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.4191    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -1.4087   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.6878    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.7170    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.0199    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    1.5642   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -0.1148    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.1552   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    2.5035    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -2.4925   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    1.2095    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -1.2685    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10329

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
14 0.15
15 0.15
16 0.15
17 0.15
2 0.14
3 -0.14
4 0.28
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 2 3 4 5 rings
6 3 5 6 7 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>
0000285900000001

> <PUBCHEM_MMFF94_ENERGY>
25.3337

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.326

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410573989446437933
18185500 45 18410854330652067698
21040471 1 18338799047464781060
23402655 69 18196073470916042549
23552423 10 18261114079811845790
2748010 2 18266458698354670652
29004967 10 18334299755494397392
369184 2 18410287004042510864
5084963 1 18272090521445098360

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3
1.58
0.61
0.32
0.02
0
0.01
-0.1
-0.14
0.03
0
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.848

> <PUBCHEM_SHAPE_VOLUME>
99.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
