13204
 OpenBabel05082101303D

 18 18  0  0  1  0  0  0  0  0999 V2000
    0.2749    1.0685   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.4575   -0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.7425   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    0.7096   -0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5013   -1.6869    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -1.0605    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    1.0571    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.1971    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.8497   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -1.0330   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.3369   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -2.5799   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -2.0467    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -1.7971    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.8200    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.5171    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    2.1231    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    0.8370    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13204

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
6 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 1 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000339400000003

>  <PUBCHEM_MMFF94_ENERGY>
12.2545

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17471255519543326867
137420 1 16594466451736555153
18185500 45 18263909059691521047
20096714 4 18339358544016537586
21040471 1 18410852118717529996
29004967 10 17240772735085580472
5084963 1 18054770811359679035
5943 1 12300486882298030023

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.28
1.55
0.9
0.71
0.48
-0.08
-0.74
-0.15
-0.25
-0.09
-0.28
0
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
299.255

>  <PUBCHEM_SHAPE_VOLUME>
91.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
