10558
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.3048    0.0199   -0.1243 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -0.0075   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.7242    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.4554    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.7436   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -0.0059   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.7583   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -0.7658    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    1.5385    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    1.9142   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.0528   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -0.7756    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -0.2497   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.7741   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    1.1290    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  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  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10558

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
15 0.18
3 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 2 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
0000293E00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.5435

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223220841247752734
16714656 1 18267590113057666966
20096714 4 18267306606677398273
21015797 1 9868882660738354438
21040471 1 18049725410076474964
24536 1 17242169278330489183
29004967 10 18412265012644744650
5460574 1 9871746888518310863
5943 1 15080987042609093180

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.75
2.72
1.25
0.67
1.18
0.44
0.01
-0.42
0.12
-0.39
-0.08
0.04
-0.01
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
170.655

>  <PUBCHEM_SHAPE_VOLUME>
76.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
