84682
 OpenBabel05082101303D

 15 14  0  0  1  0  0  0  0  0999 V2000
   -0.9251   -1.1925   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -0.0663    0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8983   -0.0423    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    1.1993   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.1018   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.1771    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.7759    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.9809    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    1.2588   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    1.2027   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    2.0985    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.0661   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -0.6981   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    0.0485   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -1.0034   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  1  0  0  0
  3  5  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
  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>
84682

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.4
2 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00014ACA00000003

>  <PUBCHEM_MMFF94_ENERGY>
3.0341

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 7996876161940777819
16714656 1 18339092539617561181
20096714 4 17822580378254494812
21015797 1 10880000193518159569
21040471 1 18194955249597964521
5943 1 13556037811374089729

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
1.84
1.11
0.85
0.58
0.02
-0.06
-0.32
0.27
-0.47
0.17
0.13
0.03
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
164.158

>  <PUBCHEM_SHAPE_VOLUME>
66.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
