67515
  -OEChem-05112406363D

  8  8  0     0  0  0  0  0  0999 V2000
    0.6575   -1.2351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.3212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    1.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -1.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    2.2117    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  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
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67515

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.18
2 -0.51
3 -0.15
4 -0.11
5 0.14
6 0.15
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 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>
000107BB00000001

> <PUBCHEM_MMFF94_ENERGY>
1.1449

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 8933629330025614408
20096714 4 9151166571409049335
21015797 1 18122626046096597123
21040471 1 9221216440193025155
5943 1 11954431037683550211

> <PUBCHEM_SHAPE_MULTIPOLES>
101.77
1.49
1.38
0.62
0.25
0.01
0
0.02
0
-0.06
0
0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
191.544

> <PUBCHEM_SHAPE_VOLUME>
65.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$