8900
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0208    1.4987    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    0.6468   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    0.6221    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.2730    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.2715   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -1.1031   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -1.1200    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    2.1424   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.1582    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    0.0677   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.3299   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    0.0284    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    1.2843    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.9763    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.3257    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -0.9569   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    0.3416   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -1.7398    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -1.7474   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -0.4587   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -0.4907    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -1.7731    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -1.7506   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8900

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
18
8
17
6
10
2
14
7
4
15
16
3
12
11
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
000022C400000009

>  <PUBCHEM_MMFF94_ENERGY>
-2.6166

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 15502377841518203055
14390081 3 8718834184415491395
20096714 4 9151183042708966705
20653085 51 10737289017445565826
20711978 1 18409728477900363508
20711978 78 18197202866277137837
20711985 344 17895461519497415701
23552423 10 18113902645411776148
23552449 11 18130228280123896449
29004967 10 18343300383581245608

>  <PUBCHEM_SHAPE_MULTIPOLES>
144.06
4.26
1.43
0.78
0.1
0.16
0
-2.67
0
-0.01
0
-0.01
0.04
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.847

>  <PUBCHEM_SHAPE_VOLUME>
97.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
