9258
 OpenBabel05082101303D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.5965   -0.0011    0.0017 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.9603    0.3478 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.9609   -0.3464 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -1.3810   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    1.3815    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -2.2604    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -1.6296   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    2.2576   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    1.6356    1.3035 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  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9258

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.23
3 -0.23
4 0.46
5 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

>  <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>
0000242A00000002

>  <PUBCHEM_MMFF94_ENERGY>
1.9882

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9726763103262125952
16714656 1 17546455479227629614
18185500 45 18338510945147830350
20096714 4 18337956812714788494
21015797 1 9295020058532259616
21040471 1 18339080522256953357
5943 1 9976878857471448362

>  <PUBCHEM_SHAPE_MULTIPOLES>
114.45
1.91
1.74
0.74
0.18
0
0
0
0
-0.18
0
-0.05
0
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
177.018

>  <PUBCHEM_SHAPE_VOLUME>
82.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
