5366239
 OpenBabel05082101313D

 16 15  0  0  1  0  0  0  0  0999 V2000
    1.6901    1.2163    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    0.0239   -0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8748   -1.1793    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.0146    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -0.0037   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.0426    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.0627   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -1.2172    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -1.1121   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.1179   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -0.0463    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    0.0320   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -0.9251   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.8479   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -0.0801    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.1621    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366239

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.15
12 0.15
16 0.4
2 0.42
4 -0.29
5 -0.29
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E1DF00000002

>  <PUBCHEM_MMFF94_ENERGY>
1.8352

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294704507501404302
14390081 3 18130505344201109113
20096714 4 18270963560718393196
21040471 1 18265615579263369110
23552449 11 18262506022904317450
24536 1 18338222825956868145
29004967 10 18335702719430758802
5460574 1 9439405726758640295

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.55
1.02
0.67
1.84
0.05
0.02
-0.35
-0.18
-0.74
-0.05
0.06
-0.02
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
206.275

>  <PUBCHEM_SHAPE_VOLUME>
78.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
