21677592
  -OEChem-05092408443D

 22 24  0     1  0  0  0  0  0999 V2000
    0.6031   -2.4228    1.8283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.1191    2.6314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -1.4813   -0.0120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.6989    1.6873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    0.0994   -2.6694 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0567    2.7337   -1.6118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.1238   -0.0131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708   -1.4993   -2.1005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.2284    0.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6400    0.0164    0.9593 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6148   -0.4989    0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3501    1.2339    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6999    0.5961    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -1.9541   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    0.4133   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.4476   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.0614   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -1.0979   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.2724    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    0.2108    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.9588   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -2.0574   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21677592

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 9 10 14 17 18 rings
7 9 10 11 12 13 15 16 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>
014AC61800000001

> <PUBCHEM_MMFF94_ENERGY>
81.8071

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.328

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17274527815188539010
10948715 1 16741988962054410788
11578080 2 17689949571993283488
12423570 1 17901938652080433889
13024252 1 16952268520841540138
141345 1 10861229593033395096
144361 1 17615982010087601562
14761567 1 17974305496859838774
14817 1 13853399438284250286
15852999 172 17399765668484190667
16945 1 17697573830322264730
18981168 100 17536044594392344165
22112679 90 17988380220478777050
22344851 12 13028009575711843226
23419403 2 16912231024280458003
23559900 14 17703219604347885994
2748010 2 18261383498694030787
3060560 45 18057596574019103381
430814 3 16299243477911202301
54276843 12 17692303712118704024
5845 1 11934214875977385453
9999458 23 16672812496244478729

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
3.28
2.75
2.54
0.55
0.85
0.16
-1
1.27
0.02
-0.19
0.24
0.03
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.669

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$