12309
  -OEChem-05052420353D

 13 12  0     0  0  0  0  0  0999 V2000
   -1.0956   -0.5078    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.6406    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.0051   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    0.1357   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -0.2736   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -1.1313    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.1560   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    1.2741    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    1.2723   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    0.6005   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -0.8336   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    0.6285    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.6368   -0.0123 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  3  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12309

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
13 0.18
2 0.2
4 -0.2
5 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 hydrophobe
1 5 hydrophobe

> <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>
0000301500000001

> <PUBCHEM_MMFF94_ENERGY>
-1.9513

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223234043966664616
16714656 1 18186519895289738573
20096714 4 18261956352921125389
29004967 10 18408889550681097976
5460574 1 9223234043871621633

> <PUBCHEM_SHAPE_MULTIPOLES>
102.9
3.64
0.77
0.62
0.23
0.02
0
-0.39
0.02
0.02
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
175.964

> <PUBCHEM_SHAPE_VOLUME>
68.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$