637923
  -OEChem-04182409163D

 12 11  0     0  0  0  0  0  0999 V2000
    2.4624    0.6278   -0.0830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -0.1329    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.1845   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.6781   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903    0.3677    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    0.3197    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.6413   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.1412   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.4264    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -0.4290    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    1.1360   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    0.8168    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
M  END
> <PUBCHEM_COMPOUND_CID>
637923

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -0.29
3 -0.29
4 0.43
5 0.14
6 0.15
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BBE300000002

> <PUBCHEM_MMFF94_ENERGY>
-1.1387

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18260546744744235986
14390081 3 18341891909001539104
16714656 1 16774080674048103757
20096714 4 18408603690616669940
29004967 10 17748832890594613705
5460574 1 9295289443318430851

> <PUBCHEM_SHAPE_MULTIPOLES>
104.77
3.72
0.84
0.68
0.08
0
0
0.98
0.13
-0.24
0.01
0.01
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
171.497

> <PUBCHEM_SHAPE_VOLUME>
72.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$