45356268
  -OEChem-04182420453D

 24 26  0     1  0  0  0  0  0999 V2000
    1.3453   -0.5757   -2.7661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -0.5764    2.7660 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.4233   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -2.6974   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -1.6378   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    1.2433    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    2.5417   -1.7097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.5412    1.7102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -0.7606   -0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5924   -0.7610    0.7844 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8377   -0.2332   -1.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8377   -0.2335    1.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6982   -0.9038   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    0.0562   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.0555    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    1.2091   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    1.2089    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -1.7913   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -1.7918    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    1.1027   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -0.3312   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -0.3326    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    1.1018    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45356268

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
11 0.43
12 0.43
13 0.58
16 0.58
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
02B414EC00000001

> <PUBCHEM_MMFF94_ENERGY>
82.03

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.265

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18268429040382076794
10948715 1 18194402423067232020
12326174 3 18201731673009299510
12423570 1 15178207561654820328
12725867 57 18270676446386312897
13132413 78 18340207388689933628
13134695 92 18058155155389546941
14181834 199 18200886157289557540
14817 1 11278709579749227040
16945 1 18057012835764449658
20233049 118 18266739082673984353
20600515 1 18267307517036593404
21524375 3 17341523420885535241
23419403 2 17195412241363766138
23559900 14 18336261336463993311
2748010 2 15504090958144259995
3286 77 18339639057221325863
430814 3 17830734622673950876
5845 1 15521293032092896231
7364860 26 18271239529583843411
81228 2 17689732860796500994

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.63
2.37
2.27
4.84
0.7
0
-0.71
0
-0.84
0
-1.38
0.34
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.729

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$