16945
  -OEChem-04162417193D

 22 26  0     0  0  0  0  0  0999 V2000
   -0.0008   -1.6425    2.6157 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.6412    2.6164 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.6414   -2.6164 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.6428   -2.6156 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -2.7730    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -2.7722   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.7723    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    2.7729    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.0003   -1.4550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.0012    1.4545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.0000    1.4545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.0010   -1.4553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.7875    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.7869    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.7871   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.7876   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.1276   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -1.1271   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.1271    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.1276    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16945

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.29
11 -0.29
12 -0.29
13 0.29
14 0.29
15 0.29
16 0.29
17 0.29
18 0.29
19 0.29
2 -0.29
20 0.29
21 0.58
22 0.58
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
10 13 14 15 16 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000423100000001

> <PUBCHEM_MMFF94_ENERGY>
53.0165

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16008749112686031653
10948715 1 15770058328140415298
12423570 1 10775328340390645270
13024252 1 15140958414076814192
13140716 1 18266740370836554161
144361 1 18266714983543330141
14817 1 14215851436393728964
16945 1 18410855464423129094
2334 1 17978226393699319815
23419403 2 18187651284185884501
23559900 14 18271258209420104380
2748010 2 18122626329516965927

> <PUBCHEM_SHAPE_MULTIPOLES>
475.19
3.69
2.93
2.53
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.471

> <PUBCHEM_SHAPE_VOLUME>
272.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$