263
  -OEChem-04232418273D

 15 14  0     0  0  0  0  0  0999 V2000
   -2.4187    0.3489   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.3421    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.5181    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -0.5090   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.3361   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    0.9861    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    1.0212   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.1695   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -1.1673    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -1.1426   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.1505    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    0.9724   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    0.9795    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838   -0.3002   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.8920   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  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  5  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
263

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
5
3
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.4
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
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>
0000010700000001

> <PUBCHEM_MMFF94_ENERGY>
-1.8038

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151174255121236200
14390081 3 18272647969624814152
16714656 1 18341895194656503029
20096714 4 18411136978281424712
29004967 10 15936411126140366600
5460574 1 9295291642199261603

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
3.46
0.78
0.6
0
0.05
0
-0.45
0.02
0.02
0
0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
160.49

> <PUBCHEM_SHAPE_VOLUME>
67.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$