637572
 OpenBabel05082101313D

 18 17  0  0  1  0  0  0  0  0999 V2000
   -2.0501    0.6219   -0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.5961   -0.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8507    0.6808   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.3565    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -1.6652    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.3151    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -0.9556   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.4483   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    1.4174   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -0.0245    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -1.2819    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.4222    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -1.8027   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -2.6282    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    1.6193    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.6502    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    2.2180    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.3077   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  6  0  0  0
  3  6  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637572

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009BA8400000002

>  <PUBCHEM_MMFF94_ENERGY>
4.7373

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10230023834618584199
16714656 1 17471037111739894244
20096714 4 18271531991002552941
21040471 1 18193283107197255892
23552449 11 18263914450076015675
24536 1 17603876627900487039
29004967 10 18119815702934658171
5943 1 17054938794686624422

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.01
1.59
0.82
0.6
0.61
-0.02
-0.88
0.23
-0.45
0.15
-0.14
-0.07
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.394

>  <PUBCHEM_SHAPE_VOLUME>
79.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
