88680
  -OEChem-10101915293D

 31 35  0     0  0  0  0  0  0999 V2000
   -1.9161    3.1803   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -2.8881   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829    2.4015   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -0.6242    0.0041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -2.8735    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -0.7610   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.6117    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    0.5479   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.0256   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.5045   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.0995    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.8331   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -1.6570   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    1.4013    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -0.0765    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -2.3127   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.5248   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -1.2170   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.5103    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -1.3775    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.0539    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -2.4838   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    1.1573    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -0.2001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    2.3371    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -3.2016   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    3.5169   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -1.5419    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    0.9449    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -3.4860   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    3.2042    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 25  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88680

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.09
12 0.09
13 0.54
14 0.18
16 -0.15
17 0.18
18 0.18
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 0.18
25 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
4 -0.18
5 -0.57
6 -0.24
7 -0.63
8 0.42
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
5 6 8 10 12 13 rings
6 10 12 17 18 23 24 rings
6 11 14 15 19 21 25 rings
6 6 7 8 9 11 14 rings
6 9 11 15 16 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00015A6800000001

> <PUBCHEM_MMFF94_ENERGY>
84.3083

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906453221635585910
10616163 171 18339363092624618774
10967382 1 18410575127660263620
1100329 8 17835805192523551264
11578080 2 17169532048549405894
12107183 9 17979638931318277297
12236239 1 17917713509172121035
12403259 226 18337105653408240524
12403259 415 18114178593256376125
12403260 363 18339636737717329441
12788726 201 17489316230627731377
13140716 1 18410018706521401643
138480 1 17978510832663147654
14341114 176 18411143523621640793
14790565 3 18267871584262091561
14866123 147 16974497171363701122
15196674 1 18410573963898368613
15442244 35 18338797797798025098
15536298 74 18413108355585814406
15927050 60 16322321376769757613
17492 89 18410856572752441242
17844677 252 18411707560381136099
1813 80 17095244717533491324
18681886 176 18272082774142228722
19591789 44 18337671884700429372
20645477 70 18343586226771746638
20691752 17 17313099752838555482
20715895 44 18194678173037400305
21033648 144 18336255773880056317
21033648 29 17240758429082430493
21065198 57 18410293583932408235
21267235 1 18411426072815377358
21279426 13 18338797797587262717
21421861 104 17896308139609263850
21859007 373 17534601747242622636
221490 88 18409454699869135170
22393880 68 18341341058598420212
23227448 37 18412261710099588031
23366157 5 18113901550812359098
23402539 116 18270395130761079991
23558518 356 18187932836451375275
23559900 14 18342172220569412354
245318 6 16882741199502306612
3004659 81 18334577906825868670
335352 9 18266459815035631358
338550 245 18334580161187944180
34934 24 18340202019885803062
350125 39 18337956692487690508
3545911 37 18410013260017618868
3680242 22 18190175694369906642
4073 2 18114186383894527962
4214541 1 18410855430279856933
5104073 3 18410012121935636849
543358 83 18411421670473431304
59755656 215 18409167735570441758
9709674 26 18409735088113780690
9981440 41 17831577948609608536

> <PUBCHEM_SHAPE_MULTIPOLES>
506.14
11.15
3.61
0.61
2.47
0.11
0
1.17
-0.01
0.28
0
0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.659

> <PUBCHEM_SHAPE_VOLUME>
271.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$