45356234
  -OEChem-04232402233D

 24 26  0     1  0  0  0  0  0999 V2000
   -0.7774    2.8756   -0.2615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -2.3489    1.1474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    0.9155    2.4172 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.5806   -0.0238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    2.1195    0.2403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -1.1928   -0.3322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    0.9559   -2.9241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -2.2768   -2.0512 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    0.7196    0.7122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3524   -0.7610    1.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5865    1.1438   -0.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0541   -0.9844    0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7247    0.4157    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.6458   -0.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5429   -1.6050    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.5923    0.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6439    0.3273   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -0.9380   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.3144    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.8215    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.5208   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -2.4235    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -2.0529   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.3893    1.6324 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>
45356234

> <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>
6

> <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>
02B414CA00000001

> <PUBCHEM_MMFF94_ENERGY>
81.3299

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.266

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18271810188950819913
10948715 1 18342176652722564689
12423570 1 15296087156725096743
13024252 1 17385726841974968051
13140716 1 18334010631460605330
13299463 15 17832105645075246934
13538477 17 17846211211033815384
14142880 1 18122893480899746008
14181834 199 15724192419721131827
144361 1 14872951775948477759
14817 1 12805068732493194263
15881359 60 17823951537910472341
16945 1 18263095326629270114
22112679 90 16551171420625329143
2334 1 18191025814336690170
23419403 2 16743090084030996577
23559900 14 18409166594206503794
2748010 2 18262517129779337818
430814 3 17487052250275659955
5845 1 14454381254118173703

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.39
2.63
2.14
3.73
0.23
-1.1
-0.34
0.85
-0.18
-0.25
-1.23
-0.05
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.34

> <PUBCHEM_SHAPE_VOLUME>
225.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$