534377
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.6483    1.1304    0.3408 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.7250    0.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.3516   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    0.0276   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    0.9034   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -1.3806    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    0.7147    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -0.3189   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.7858   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -0.8953   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    0.6881   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.6688   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    1.3055    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.6897   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.9752    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.7133    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -2.2628    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.0909    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.6575    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    0.3399   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    0.1554    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637   -1.2407   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  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  9  1  0  0  0  0
  4  7  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
534377

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
2
7
5
9
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
7 0.23
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
3 3 5 6 hydrophobe
5 1 2 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0008276900000008

>  <PUBCHEM_MMFF94_ENERGY>
10.2405

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17275380984682713081
11062470 55 18335139816996251837
12932764 1 18189630349197222100
14325111 11 18410577253822185869
15310529 11 18408038507280300349
177051 138 18271805670735174574
20201158 50 18272092707937120231
20281407 28 18202846569515839211
20645477 70 18334853888186460647
21293036 1 17385724725009706665
22485316 2 18410852188006757983
23552333 60 18410292506275503234
3248919 1 17702946911650601465

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
6.36
1.31
0.83
4.13
0.04
0.02
1.09
-0.53
-0.35
0.21
-0.15
0.03
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
278.878

>  <PUBCHEM_SHAPE_VOLUME>
121.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
