13367
  -OEChem-10241503363D

 10  9  0     0  0  0  0  0  0999 V2000
   -1.9602   -0.4167    0.0534 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    0.6805    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -0.0093   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -0.2546    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    1.5807   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    0.9862    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.3043   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.7481   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    0.0287    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    0.4497    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13367

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
10 0.18
2 0.37
3 -0.29
4 -0.3
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0000343700000002

> <PUBCHEM_MMFF94_ENERGY>
0.8071

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9727638297501483725
20096714 4 10879988060188205386
21015797 1 9510871766134212700
29004967 10 18408325514021848995
5460574 1 9367350335754105063

> <PUBCHEM_SHAPE_MULTIPOLES>
86.17
2.67
0.81
0.7
0.33
0.04
0.01
-0.57
-0.21
0.13
-0.02
-0.02
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
135.135

> <PUBCHEM_SHAPE_VOLUME>
62.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
