21721724
  -OEChem-04242417593D

 24 26  0     1  0  0  0  0  0999 V2000
   -2.7254   -0.8142   -1.2456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -0.8142   -1.2456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -1.5035    1.8451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.5033    1.8451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    1.1201   -0.7666 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7810    1.1202   -0.7665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1199   -0.3980   -0.6943 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1200   -0.3979   -0.6943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.9655   -1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110    2.0175    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.0173    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.1313    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.0049    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -1.0048    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    1.5374   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    1.5376   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5501   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    1.6547    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    3.0143   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    3.0141   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    1.6543    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.0766    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.3293    2.0556 H   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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  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 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21721724

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.29
3 -0.14
4 -0.14
7 0.43
8 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
014B727C00000001

> <PUBCHEM_MMFF94_ENERGY>
60.5079

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.344

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17682708149725954420
11129358 1 14666381088898840849
12326174 3 18124301959499716686
12423570 1 15534769063203976149
12491281 212 17339022745170968980
13024252 1 17898884312153158246
137420 1 9547066670986949750
144361 1 18273496771005210305
14617773 55 18045773499014307803
14761567 1 18040154019607199711
14817 1 11604268216591921104
15557651 10 17184779302413916373
16945 1 17894348877864179662
18721546 61 18127142870207840359
21922407 69 16675587225485592064
22112679 90 18121207688939509063
23419403 2 18046930417185323300
2748010 2 17118036768996528516
54276843 12 17039514587742373318
68250623 7 17473777030323775935

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
2.73
2.36
1.9
0
1.17
-0.34
-1.13
0.72
0
-1.1
0
-0.72
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.578

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$