31264
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3614    0.1301   -0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    1.1139   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -1.2440   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.2289    0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7836   -1.1003    0.3427 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3446   -0.1285    0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1435    2.5042   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -2.2423   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -0.2619   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    1.2864    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -1.1519    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.1345    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    2.4699   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    2.6361    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    3.3778    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -2.1744    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -2.2114   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -3.2105    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.2583   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756    0.5744    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.2033    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  1  0  0  0
  5  8  1  0  0  0  0
  5 11  1  1  0  0  0
  6  9  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31264

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.56
3 -0.56
4 0.56
5 0.56
6 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 1 2 3 4 5 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
00007A2000000001

>  <PUBCHEM_MMFF94_ENERGY>
12.1166

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.408

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16821625463703750153
18185500 45 18122629619525400082
21040471 1 18122340181848049792
23552423 10 18260833751944902446
23552449 1 18411415150412434514
2748010 2 18195804300144343367
29004967 10 17832986431024738722

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.56
2.56
0.65
1.94
0.37
0.02
-0.37
-0.26
-1.94
-0.26
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.924

>  <PUBCHEM_SHAPE_VOLUME>
101.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
