23272
  -OEChem-05102403173D

 15 14  0     0  0  0  0  0  0999 V2000
    1.8773    0.0013   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    0.3011   -0.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -0.0056    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    0.8049    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.4031   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.5048    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    1.8793    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    0.6572    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.5157    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.1496   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.4712   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    0.2069   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.8253    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.7618    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -2.1045   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23272

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.16
2 -0.17
3 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 3 4 5 6 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00005AE800000001

> <PUBCHEM_MMFF94_ENERGY>
11.1314

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 16733254673295035749
21015797 1 11026959809680069739
24536 1 18129685069961480524
29004967 10 16773507884319339279
5943 1 11316042298811428123

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
1.67
1.16
1.13
0.44
0.14
-0.07
-0.04
0.56
-0.18
-0.5
-0.21
-0.09
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
200.646

> <PUBCHEM_SHAPE_VOLUME>
75.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$