62204
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.9462    0.3092    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    0.1650   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.6399   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.4878    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.6536   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.2526    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.9538   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -0.8016   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    0.2578    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -1.5939   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -1.3725    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    0.6983    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    1.5565   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
62204

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.15
11 0.15
12 0.15
13 0.15
2 0.14
3 -0.15
4 -0.15
5 -0.3
6 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 hydrophobe
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>
0000F2FC00000002

>  <PUBCHEM_MMFF94_ENERGY>
4.5947

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18341889710057417848
16714656 1 18409451392385380748
20096714 4 18410009948603036929
21040471 1 18411135822718996243
29004967 10 11674879987315125700
5460574 1 9223236247242650498

>  <PUBCHEM_SHAPE_MULTIPOLES>
102.9
3.16
0.86
0.63
0.78
0.01
0
-0.6
0.09
-0.2
0.01
0
0
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
180.043

>  <PUBCHEM_SHAPE_VOLUME>
68

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
