51455
  -OEChem-10171906203D

 22 24  0     0  0  0  0  0  0999 V2000
   -2.2219   -2.9477   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    3.0630   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -1.2334    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    1.9508   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.7476    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -1.3597   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -0.5717   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.2110   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    1.5823    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    1.3417    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -1.4516    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    0.9441    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.5809    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.8134    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    2.6677    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -2.5371    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.0734    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.08
11 0.08
12 0.18
13 -0.15
14 0.18
15 -0.15
16 0.18
17 0.18
18 -0.15
19 0.18
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.17
7 -0.17
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 acceptor
1 7 acceptor
6 10 11 14 15 18 19 rings
6 6 7 8 9 10 11 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000C8FF00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1631

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410290345527424333
10616163 171 18268151035770986230
10967382 1 18338516451258902598
11405975 8 18410575084694838280
11471102 20 18410571782276437508
11578080 2 17130130134350335675
12236239 1 17895197667156596782
12403259 226 18408879629275651772
12507560 40 18341609343250711400
12916754 54 18411139155988086457
13140716 1 18410295825942266808
14866123 147 17263292726667500698
15042514 8 18265057002283793019
15099037 51 18339079280947978039
15196674 1 18410856559639854532
15442244 35 18410855456160346096
15536298 74 18341612642065117552
16945 1 18410855421600108644
17492 89 18265614458367459154
17804303 29 18410578361944730452
1813 80 17240199924514813620
18186145 218 17749383767331668828
19591789 44 18410012147964168987
200 152 18059851757612714319
20286276 3 18337398261124538762
20510252 161 18343586244241792185
20645477 70 18412826914779159238
21065198 57 18410293635461446818
21267235 1 18410582785634866907
21452121 103 18342165718158011040
21501502 16 18339079392685751372
21709351 56 18411411787453120253
221490 88 18336835307102958170
23366157 5 18041839636143034332
23402539 116 18270955761316162351
23463225 33 18410012143584578292
23558518 356 18043814396900315754
23559900 14 18342171164091860176
2748010 2 18338517546507211740
2871803 45 18261104197213566307
3004659 81 18187934911864902854
3286 77 18335419071569913700
335352 9 18338517426232374956
34934 24 18337947896779731754
350125 39 18410296908311325133
4214541 1 18410855443227899937
474 4 17459756011044446316
5104073 3 18410855464454901969
559249 180 18336541608238217178
58051976 100 18334575711717674965
633830 44 17168147857730685888
69090 78 18411134719323844831
7364860 26 18341049722450994768
77779 3 18410294726488751937
7832392 63 18410570682653955360
8809292 202 18334861640338588522
9709674 26 18412267258865388614
9981440 41 17688024636861504976

> <PUBCHEM_SHAPE_MULTIPOLES>
388.62
9.82
2.93
0.62
0.35
0.38
0
-1.2
0
0.13
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.449

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$