7410
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3931   -0.0006   -1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.0001   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    1.2080   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -1.2079   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.0003   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    1.2079    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -1.2080    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.0001    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.0004    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    2.1553   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -2.1551   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    2.1484    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -2.1486    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -0.0002    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    0.0019    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.8972    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.8978    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  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 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7410

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 0.09
3 -0.15
4 -0.15
5 0.42
6 -0.15
7 -0.15
8 -0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001CF200000002

>  <PUBCHEM_MMFF94_ENERGY>
27.0434

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342450491083678521
12716758 59 18270401589938361603
12932741 1 17703792513570376260
15310529 11 16660364796373497285
16714656 1 18410581686259902061
16945 1 18410575084974289291
20645464 45 17917702509391572138
21040471 1 18266741281501599725
23552423 10 17898294063155546685
2748010 2 18122067490327269005
29004967 10 16630528440204747346
369184 2 18340192051134502603
5084963 1 18270689670664320876

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.66
1.28
0.88
1.07
0
0.02
0
0.29
-0.71
0.01
0.66
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
369.953

>  <PUBCHEM_SHAPE_VOLUME>
103.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
