220225
  -OEChem-04192417143D

 12 12  0     0  0  0  0  0  0999 V2000
    1.4254   -3.0346    1.0900 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.9290   -1.7782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.7523    1.0899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.7491   -1.7782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    0.1796   -1.7784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.2823    1.0904 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -1.4263    0.1501 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.2937    0.1502 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706    0.1328    0.1496 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -0.1291    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -1.2586    0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.3879    0.5374 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
220225

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.32
10 -0.64
11 -0.64
12 -0.64
2 -0.32
3 -0.32
4 -0.32
5 -0.32
6 -0.32
7 1.27
8 1.27
9 1.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
00035C4100000001

> <PUBCHEM_MMFF94_ENERGY>
6.8424

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337378443828729077
11129358 1 9214413761572503964
12423570 1 9651419017540132687
14817 1 11229084406461235708
16945 1 18266437884958959162
20511035 2 18193565690481159866
20645476 183 17608375966952188732
20711978 78 18342746186934612813
20711985 344 17188708441538764247
21061003 4 18190741917003848739
21524375 3 18127127695867084673
23419403 2 15151018846370465746
2748010 2 18192152817759931858
5084963 1 18044652237656021877
528862 383 18338809943897005451
5845 1 10954830760139369652
81228 2 17113538112812776809

> <PUBCHEM_SHAPE_MULTIPOLES>
254.78
3.3
3.3
1.85
3.1
0.97
-1.01
-0.97
0.81
-3.1
0.82
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.629

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$