11182
  -OEChem-05052405113D

 15 14  0     0  0  0  0  0  0999 V2000
    1.2025   -0.4674   -0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -0.5105    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.3664   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    0.3151   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    0.2965    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.1792   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -1.1623    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    1.0031   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    1.0062    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.9447   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -0.3401    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    0.9631    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    0.9317   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.3935   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    0.9085    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11182

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
3 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 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>
00002BAE00000001

> <PUBCHEM_MMFF94_ENERGY>
3.592

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295290538387411265
14390081 3 18273492398765543392
16714656 1 18410856555534797925
20096714 4 18410575119038732489
29004967 10 15936412225541263568
5460574 1 9223232944476064385

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
3.62
0.75
0.6
0.27
0
0
-0.44
0
-0.06
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
159.832

> <PUBCHEM_SHAPE_VOLUME>
68.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$