8326
 OpenBabel05082101303D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.5515    3.1450   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -3.1451    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    1.5740   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -1.5739    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    0.0000    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    2.2810    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -2.2810   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.6855   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -0.6855   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    1.4175   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -1.4176   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    0.7040   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8326

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.18
11 0.18
12 0.18
13 0.18
14 0.63
15 0.63
2 -0.18
3 -0.18
4 -0.18
5 -0.3
6 -0.57
7 -0.57
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 7 acceptor
5 5 8 9 14 15 rings
6 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000208600000001

>  <PUBCHEM_MMFF94_ENERGY>
37.4852

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.395

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17978229357395572100
12382932 28 18195524792357788450
13140716 1 18410573942544637496
13380535 76 18195241114105260607
14790565 3 17832447640706001465
16945 1 18410575084937366023
193761 8 18410575089026617991
20510252 161 18199471145922620536
20588541 1 18124033421122724654
21501502 16 18411418410123781126
2334 1 18410574019838224134
23402539 116 17983005945118110854
23463225 33 18408321064810244098
23526114 1 18410855464771262814
23552423 10 18335139782467844734
23559900 14 18198908003582069534
2748010 2 18410855464697416308
335352 9 18050568439500841340
528886 8 18195240010166459026
7364860 26 18341894087082402722

>  <PUBCHEM_SHAPE_MULTIPOLES>
298.56
4.24
3.57
0.61
1.04
0
0
0
0
0.23
0
0.07
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.856

>  <PUBCHEM_SHAPE_VOLUME>
172.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
