142629
 OpenBabel05082101313D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5751    0.7489   -0.1049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -0.2513   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.2559    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    0.7803    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -1.0220    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -1.1526   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -0.3815   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -1.0885    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    0.6716    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    1.6806    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -1.4347    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -1.1716    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -1.5730   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  2  6  1  0  0  0  0
  3  7  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
  5 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>
142629

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.33
10 0.15
2 -0.29
3 0.14
4 -0.05
5 0.23
6 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00022D2500000002

>  <PUBCHEM_MMFF94_ENERGY>
5.7455

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9079108968902421632
20096714 4 18199188571201971692
23552449 11 18335406976778347832
29004967 10 18260832634752232728
5460574 1 9006789682559954421

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.75
3.16
1.1
0.65
1.03
0.06
0
0.61
0.01
-0.55
0.02
-0.02
-0.01
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
171.804

>  <PUBCHEM_SHAPE_VOLUME>
74.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
