175854
 OpenBabel05082101313D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.3322   -0.5607   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    0.5607   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    0.5650    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -0.5650    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    0.5951    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -0.5952    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.5334    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.5335    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.4668   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    0.6475    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -1.4667   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -0.6476    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -1.2689    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.2688    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175854

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
7
2
5
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
13 0.4
14 0.4
2 -0.68
3 -0.29
4 -0.29
5 0.42
6 0.42
7 0.15
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0002AEEE00000007

>  <PUBCHEM_MMFF94_ENERGY>
6.8727

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11169914957285922465
14390081 3 18335422378447025760
16714656 1 17988925578325138759
20096714 4 18260556614747887296
23552423 10 18267026054886944015
29004967 10 17167871832856340953
5460574 1 9223229645804011602

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.34
0.91
0.67
0
0
-0.02
0
0.44
0
0.01
0
0
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
197.513

>  <PUBCHEM_SHAPE_VOLUME>
72.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
