2758165
  -OEChem-05241313053D

 13 13  0     0  0  0  0  0  0999 V2000
   -0.2798   -2.3399    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -1.4167   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.0479   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.3024    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -0.6629    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    1.6572    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -0.2736    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.0811   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    2.0467   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -0.3464   -0.0011 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2873    2.4175    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.4029   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    3.1015   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
2758165

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 -0.37
11 0.15
12 0.15
13 0.15
2 -0.18
3 0.23
4 0.14
5 0.18
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
002A161500000001

> <PUBCHEM_MMFF94_ENERGY>
19.927

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412265030046075419
12423570 1 13577132530627307500
13380535 76 18122617525034527682
14325111 11 18338799034838303041
16945 1 18266459991108463876
193761 8 17978511163148314918
20645477 70 18410567418980392903
20871998 184 17984410850669833902
20871998 22 18199476462954911246
21040471 1 18122343746507569953
23552423 10 17829621552150912830
241688 4 18194685869402166440
2748010 2 18337663114451356412
5084963 1 18130223765949725194

> <PUBCHEM_SHAPE_MULTIPOLES>
204.55
3.69
2.32
0.62
1.66
0.13
0
1.11
0
-0.69
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.479

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$