24860539
  -OEChem-04182419243D

 24 26  0     1  0  0  0  0  0999 V2000
    0.3156   -2.4748   -1.3414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.8460   -0.1584 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    0.2491   -2.2132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    0.7677   -2.3582 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -2.2623    0.5687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950    0.9358   -0.0577 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -2.3139    1.0798 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.9901    1.8096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -0.6783    0.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4085    0.8397    0.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5112   -1.0189   -0.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8862    1.1492    0.0863 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7631    0.2889   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -0.7437    0.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7173    1.5721    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.4758    0.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7425   -0.9570    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    0.3344    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -1.2574    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    0.9439    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.7120   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    2.3745    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    2.0421   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    0.2927    1.7893 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 14  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
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24860539

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
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>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
017B577B00000001

> <PUBCHEM_MMFF94_ENERGY>
85.6684

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.205

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18272079509164860363
10948715 1 17346306141810465336
11578080 2 17896025564804855852
12011746 2 18270677541877286422
12326174 3 16226343598063494278
12423570 1 14024286381940306610
13134695 92 18189603969502757077
13140716 1 18272092690762552275
14142880 1 16766708564849073208
14181834 199 17897186640118767095
144361 1 18044405839698316815
14817 1 13649312775819623086
15852999 172 18340198614414450907
16945 1 18334013934005534433
17980427 23 18116142449593177221
1813 80 17023743395413188074
18186145 218 18201167546868179537
20511035 2 18272080621630039643
20559304 39 18261401065242068993
21524375 3 17766008576459933616
22344851 12 18189074065238486918
2334 1 18127136500903332865
23402539 116 18053646007059750609
23419403 2 17756400704759219214
23557571 272 17916590972140275531
23559900 14 18271537428895230740
2748010 2 18129675217280077603
74978 22 18410303510092465873

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.87
2.64
1.87
3.72
0.6
-1.07
-0.13
1.67
-0.4
0.12
-1.23
-0.15
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.921

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$