6909
  -OEChem-05052411163D

 12 12  0     0  0  0  0  0  0999 V2000
    2.2122    2.1703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    0.8305    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -3.0010   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.6002   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -0.7197   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -1.8806   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    0.9497    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.3634    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -1.3130    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    1.4057   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.3889    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.0166    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6909

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.06
10 0.69
11 0.69
12 0.69
2 -0.06
3 -0.06
4 -0.57
5 -0.57
6 -0.57
7 -0.06
8 -0.06
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001AFD00000001

> <PUBCHEM_MMFF94_ENERGY>
19.1282

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516335300118817
13140716 1 18410855485897966042
16945 1 17762338423757123396
193761 8 17762056944480242150
21040471 1 18194682798426637952
2334 1 18266458900154810370
23526114 1 18338797939109952775
23552423 10 18334294318160752494
241688 4 18410575123317784947
2748010 2 18338238283391179215
66348 1 18338516455538032642

> <PUBCHEM_SHAPE_MULTIPOLES>
220.01
3.27
3.27
0.58
0.2
1.21
0
-1.21
0
-0.2
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.678

> <PUBCHEM_SHAPE_VOLUME>
135.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$