80024
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4982   -0.3721   -0.8461 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    1.7944    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.2826   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    1.2290   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -1.0773   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.8155   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -1.4908    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -0.5445    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    0.7126   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.3495    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    2.2929   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.8624   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    1.5522   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -2.5496    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.8664    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -2.1153    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -1.8429    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -0.7023    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80024

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.37
10 0.23
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.62

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0001389800000009

>  <PUBCHEM_MMFF94_ENERGY>
29.5772

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18269278026641291269
12716758 59 18334571360931621843
12932764 1 18337962271644511079
14325111 11 18410295817473846141
15310529 11 17386017143272904886
16945 1 18342463590828941687
19973954 147 18341054119896132137
20201158 50 18272374144037592318
21040471 1 18408887334694445837
21501502 16 18341333387148636100
23463225 33 18190178988546563922
23552423 10 18189340245535943620
2748010 2 18338797939373703397
3248919 1 17418099818808517893
369184 2 18343302608463774185
5084963 1 17894351068434611701
7364860 26 18271245044733632744

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
4.48
1.69
0.75
1.17
0.11
-0.06
-1.05
0.09
0.12
0.2
0.34
-0.05
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.082

>  <PUBCHEM_SHAPE_VOLUME>
122

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
