20799
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.2734    0.1814    0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -0.0369   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    0.5442   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.5409   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.6773   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    0.1750    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.1569   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    1.6368   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.9819   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -1.8999    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -1.9465    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.7612   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163    0.2220    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    0.8156   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.8407   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    0.5604    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  5  2  3  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  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>
20799

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
12 0.15
16 0.4
2 -0.28
3 0.42
4 0.14
5 -0.29
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000513F00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.1376

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18413111653740896181
14390081 3 17846499184507392521
16714656 1 18336834176977822700
20096714 4 18411703196552087972
21040471 1 18411989073796313638
29004967 10 18188219718939266761
5460574 1 9439405722226484541
5943 1 11748916530405335054

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.88
1.16
0.69
0.47
0.55
-0.01
-0.64
0.48
-0.02
-0.06
-0.11
-0.02
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
207.696

>  <PUBCHEM_SHAPE_VOLUME>
78.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
