8007
  -OEChem-10241504503D

 16 15  0     0  0  0  0  0  0999 V2000
   -2.4641   -0.3382   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.3523   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.5157   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    0.5071    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.3323    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -0.9999   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.0089    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.1782    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    1.1536   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    1.1408    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    1.1645   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.3084    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -0.9574    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.9861   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    0.2470    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -0.9353    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  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  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8007

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
6
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
15 0.36
16 0.36
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 5 hydrophobe

> <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>
00001F4700000001

> <PUBCHEM_MMFF94_ENERGY>
-6.4888

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295287239879012128
16714656 1 18409449189072328719
20096714 4 18410012169264756680
29004967 10 15267347331276372374
5460574 1 9223232944528805408

> <PUBCHEM_SHAPE_MULTIPOLES>
97.92
3.54
0.78
0.6
0.06
0.04
0
-0.46
-0.01
-0.02
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
161.063

> <PUBCHEM_SHAPE_VOLUME>
67.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
