108177
  -OEChem-10111914593D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.2649   -3.0532   -0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    3.0242   -0.0058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -2.2309   -0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -2.2220   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    0.7620   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    0.1130   -0.0025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -0.3183    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.0397    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -1.3222    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.3537    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.6324    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    2.0436    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -0.9921    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009    0.3432    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    0.3781    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    1.7134    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    3.1022    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    2.5164    0.0012 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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108177

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 0.18
12 -0.15
13 0.18
14 0.18
15 0.18
16 -0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
4 -0.18
5 -0.18
6 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 8 11 12 15 16 rings
6 7 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001A69100000001

> <PUBCHEM_MMFF94_ENERGY>
64.5619

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618223253510912110
10616163 171 18411421721517530486
10967382 1 18338516343889994947
11132069 177 18412823598906027608
11471102 20 18338230458404007549
11680986 33 18410860936275053610
12032990 46 18265617778239385739
13140716 1 18266742565596731257
13221675 6 18410857667984003542
13380535 76 18411981355782462582
13897977 150 18410853265753301495
14178342 30 18338503163131327136
14790565 3 18265632033099379717
15042514 8 18337111271141152187
15196674 1 18338797939131064644
15309172 13 18411429405414132505
15442244 35 18266457603211967066
15536298 74 18270962328463712350
16945 1 18410856581246709216
17804303 29 18341334487193189144
193761 8 17978510832293141987
19591789 44 18266463302591728051
200 152 17988356074457417151
20510252 161 18271245018557627984
21267235 1 18338243776728684423
21501502 16 18337955713197950949
2334 1 18266741466506953319
23402539 116 18342449382887255174
23463225 33 18336546010716377834
23559900 14 18342741849819659564
238 59 16671300290031819525
2748010 2 18266459806646104558
3312278 4 18410857680631554665
335352 9 18410573972287694188
34934 24 18410285900225359690
43471831 8 18263924332769500466
5104073 3 18338796826982689656
528886 8 18411414016351170977
53812653 166 18342172271919148464
54173680 148 18193277622687861002
58051976 378 18412543193513271892
7364860 26 18269836428541201382
8809292 202 18334579087329997538
9709674 26 18341896251324232382

> <PUBCHEM_SHAPE_MULTIPOLES>
340.49
6.05
3.36
0.63
1.61
0.56
0
-0.15
0
-1.19
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.228

> <PUBCHEM_SHAPE_VOLUME>
193.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$