12213347
  -OEChem-04232407063D

 12 11  0     0  0  0  0  0  0999 V2000
   -0.0004    1.3572   -0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0177    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.6878   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.6871   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0646    1.4540 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -1.7139    0.2590 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.1484    0.2213 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -0.7139   -1.2123 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -1.7132    0.2590 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -0.1471    0.2213 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -0.7131   -1.2122 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.3241   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  ISO  7   5   2   6   2   7   2   8   2   9   2  10   2  11   2
M  END
> <PUBCHEM_COMPOUND_CID>
12213347

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
12 0.4
2 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00BA5C6300000001

> <PUBCHEM_MMFF94_ENERGY>
1.1698

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8790885181088344531
20096714 4 17400358344043462849
21015797 1 9870305445774720250
5943 1 11678788978663784467

> <PUBCHEM_SHAPE_MULTIPOLES>
76.45
1.45
1.19
0.64
0
0.38
0.02
-0.54
-0.09
0
-0.08
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
124.806

> <PUBCHEM_SHAPE_VOLUME>
54.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$