6428546
 OpenBabel05082101313D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.4181    1.7203   -0.1318 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.7831   -0.0656 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -0.7589   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -0.0332    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -0.1451    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -1.8011    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -0.7946   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -0.0640    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    0.8210   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.8083   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -0.0160    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.4986   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -1.9863    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428546

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.41
12 0.18
13 0.18
2 -0.41
4 0.46

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062178200000003

>  <PUBCHEM_MMFF94_ENERGY>
3.6649

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9007052474402573218
16714656 1 18268432334664210350
20096714 4 18122344846156224361
21040471 1 17473542933104887992
24536 1 18122327236821913859
29004967 10 18408044013354631306
5460574 1 9007055768479153851
5943 1 11640975266462121504

>  <PUBCHEM_SHAPE_MULTIPOLES>
110.6
2.57
1.55
0.69
0.25
0.93
0
-0.93
0.01
-0.33
0.11
-0.04
0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
169.982

>  <PUBCHEM_SHAPE_VOLUME>
79.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
