21724137
  -OEChem-05062400533D

 22 24  0     1  0  0  0  0  0999 V2000
    0.6033   -2.2441    1.9027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.7116    2.7760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -2.9140   -0.4975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    2.2064    1.4799 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.5137    0.4442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -2.0068    0.1894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.8070   -2.9820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.3581   -1.7788 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    2.8652    0.3152 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    0.7888   -1.7067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.0518    0.5341 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3623    0.4839    1.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9325   -1.2472   -0.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1300    0.8563    0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8512   -0.5004    0.8421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7199   -1.1031   -0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0774   -0.3154   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    0.9266   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    1.1696    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    0.3369   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.8643    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.5481   -1.3877 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 14  1  0  0  0  0
  5 15  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 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21724137

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 -0.14
11 0.29
12 0.43
13 0.43
14 0.43
15 0.29
16 0.43
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 11 12 16 19 20 rings
7 11 12 13 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
014B7BE900000001

> <PUBCHEM_MMFF94_ENERGY>
94.7628

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.339

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18263661609524818025
10948715 1 18115888414982932237
12423570 1 11280959025820652608
13024252 1 16009605718285898372
13140716 1 18051701241351550408
13299463 15 18261396710292930324
14142880 1 18046935902201867676
144361 1 15317142705301445033
14817 1 12892307730342192550
15557651 10 18116455681346928300
16945 1 18200051627731739475
18981168 100 17532353306024180156
20691752 17 18044364161314811235
22344851 341 17984426497224903410
2334 1 17620202365401659128
23419403 2 18187914105935122975
23559900 14 18129680599855204092
2748010 2 18194945362556648096
3286 77 18260838080892135250
54276843 12 17774724134634348091
5845 1 11430679374215058602
9999458 23 18189349020671068003

> <PUBCHEM_SHAPE_MULTIPOLES>
430.29
3.89
2.99
2.42
0.93
0.1
-0.36
-0.27
-0.67
0.11
0.24
-0.22
0.23
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.962

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$