12423543
  -OEChem-05132407173D

 24 26  0     1  0  0  0  0  0999 V2000
    0.8568   -2.7524    0.8932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    2.7530    0.8930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    0.0007    1.1407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -1.7111   -2.2545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    1.7113   -2.2547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -0.7828    0.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0908    0.7823    0.8255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3834   -1.1260    0.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3828    1.1263    0.4606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1037    0.0004    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -1.2038   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    1.2028   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -0.0008   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -0.6689   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.6691   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1270    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    1.1265    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    0.0003    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -2.1106    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -1.3983   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    1.3973   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    2.1093    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.0010   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -0.0009    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12423543

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
10 0.29
2 -0.29
3 -0.29
4 -0.14
5 -0.14
8 0.43
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 6 7 11 12 13 rings
7 6 7 8 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00BD917700000001

> <PUBCHEM_MMFF94_ENERGY>
65.9364

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.269

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16914784129135312838
12326174 3 18202001023277496219
12423570 1 11158079470390040384
12725867 57 17970337131745812045
13024252 1 14491572510206394552
13132413 78 18187639163693515412
13299463 15 17697920103575974453
13898156 1 16306258525215661592
144361 1 18266766669111205005
14817 1 17183351054005018589
16945 1 18266713883936756971
20511035 2 18119243115111249169
22344851 262 18114452379982877987
23419403 2 16595843177527775592
2748010 2 18055072060655880057
5084963 1 17604418734340665257
5845 1 10774225568629581717
68250623 7 17196270251312449736

> <PUBCHEM_SHAPE_MULTIPOLES>
318.04
3.04
2.6
1.89
1.78
0
1.3
0
-0.53
-0.86
-0.1
-1.11
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.901

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$