7282
  -OEChem-04232403473D

 20 19  0     0  0  0  0  0  0999 V2000
    0.0001    0.0504    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567   -0.6976   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -0.6976   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.5126   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -0.0838    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   -0.0840    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0380    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -1.7350    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -0.7398   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.7397   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -1.7350    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.5856   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    2.0507    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.0506    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.0474    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.7397   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.8855   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.7400   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.8853   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.0473    1.3166 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  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
7282

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001C7200000001

> <PUBCHEM_MMFF94_ENERGY>
1.5689

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9439404626941083391
16714656 1 18412826858707038430
20096714 4 18195251237553861989
23552423 10 18043256730047065462
23552449 1 18264482884871725788
29004967 10 18334862722569769523
5460574 1 8358260341012732419
5943 1 11246165242289545169

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
3.34
1.16
0.67
0
0.46
0
-0.55
-0.37
0
0.12
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
209.738

> <PUBCHEM_SHAPE_VOLUME>
85.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$