70934
  -OEChem-04232409283D

 11 11  0     0  0  0  0  0  0999 V2000
    1.2406   -0.0496   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    0.7337   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    1.1333    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -0.7379    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.0795    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    1.0441   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    1.1692    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.8529   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    1.5834    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.4214    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -2.0655    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70934

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
10 0.15
11 0.15
2 0.14
3 0.28
4 -0.29
5 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0001151600000001

> <PUBCHEM_MMFF94_ENERGY>
8.8329

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18339082588120385489
21015797 1 9295288343696039787
21040471 1 18266458694102076577
5943 1 13610048833344855743

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
1.35
1.31
0.6
0.04
0.03
0
0
0.02
0.03
-0.02
0
0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
190.239

> <PUBCHEM_SHAPE_VOLUME>
59.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$