351317
  -OEChem-05072414193D

 10 10  0     0  0  0  0  0  0999 V2000
   -2.0078   -0.0170   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.1338    0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.6967   -0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    0.0232   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.1756   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -0.6611    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    2.1202    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    1.2469    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -2.2026    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -1.1923    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
351317

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.15
2 -0.41
3 -0.52
4 0.62
5 -0.14
6 -0.05
7 0.37
8 0.4
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00055C5500000001

> <PUBCHEM_MMFF94_ENERGY>
21.4033

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.893

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222645809445832707
20096714 4 18339363079491452648
21015797 1 9294126151399967978
21040471 1 18338797943447156928
29004967 10 18334583412377843435
5943 1 14952709245647153730

> <PUBCHEM_SHAPE_MULTIPOLES>
107.65
1.84
1.16
0.57
0.54
0.01
0
0.04
0
-0.22
0
-0.02
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
220.577

> <PUBCHEM_SHAPE_VOLUME>
63.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$