8857
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.2547   -0.0267    0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -1.0665   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.6154   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950    0.4377   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -0.0633    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    1.3342   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -1.0403   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -1.4268    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    0.0131   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.8664    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.2630   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    1.8385    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    1.8819   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.3002   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  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
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8857

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
4
8
2
3
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
5 0.66
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000229900000005

>  <PUBCHEM_MMFF94_ENERGY>
11.3732

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10953756507319918650
14390081 3 18339921640178584793
20096714 4 18260545645232640681
21040471 1 18194963165354397392
24536 1 18337941381134586347
29004967 10 18411421678683746218
5460574 1 8935001481887550315
5943 1 14590449872762959874

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.86
1.16
0.68
1.28
0.13
-0.02
0.47
0.36
-0.5
0.1
0.03
0
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
197.118

>  <PUBCHEM_SHAPE_VOLUME>
73.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
