3776
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.0004    1.3572   -0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0177    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.6878   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.6871   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0646    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -1.7139    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.1484    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.7138   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -1.7132    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -0.1471    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -0.7131   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.3242   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  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
  3  6  1  0  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
M  END
>  <PUBCHEM_COMPOUND_CID>
3776

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
12 0.4
2 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 3 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
00000EC000000001

>  <PUBCHEM_MMFF94_ENERGY>
1.1698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8790885181088344531
20096714 4 17400358344043462849
21015797 1 9870305445774720250
5943 1 13812955797099969682

>  <PUBCHEM_SHAPE_MULTIPOLES>
76.45
1.45
1.19
0.64
0
0.38
0.02
-0.54
-0.09
0
-0.08
0
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
124.806

>  <PUBCHEM_SHAPE_VOLUME>
54.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
