42134
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
    3.0923   -2.8334   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    2.1073   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    2.4302    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840   -1.0490    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.6726    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.4402    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    0.5029    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -0.9130    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    1.3789    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    1.5302    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.4045    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -1.1916   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.9146    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    1.1837    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.4533    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -0.1540   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    2.4426    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    2.5712    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -2.4712    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.3957   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42134

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.18
15 0.18
16 0.18
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000A49600000001

> <PUBCHEM_MMFF94_ENERGY>
32.1598

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17113819588381123431
10608611 8 18410008831932905317
10616163 171 18340207513107088567
10967382 1 18338517542212283270
10980938 120 18410856577273294018
11405975 8 18338518513180834681
11471102 20 18410853299997060302
12390115 104 18270700738901265441
12507560 40 18408045100287201657
13140716 1 18336546006194486075
13380535 76 18263361546309530026
14144814 61 18410292505885048073
14325111 11 18410575080447421281
14576447 43 17985532601833811567
14790565 3 18120100730446103812
14866123 147 16613926592125745458
15042514 8 17256240446360714818
15196674 1 18410856547050423205
15219456 202 18409449180492930525
15375462 6 18410012160511123014
15442244 35 18267585697941978530
15536298 74 18413671301107131406
16945 1 18266741457669183334
17492 89 18411418384671391395
17804303 29 18265620883332033279
18186145 218 17822008657977829103
200 152 18130497588101725527
20510252 161 18342741827738129465
20645477 70 18342176648253771190
21267235 1 18411145735561862494
21501502 16 18411980247659606255
221490 88 18409174281127429130
22854114 111 18408887347494873692
2334 1 18410856572535247458
23366157 5 18113620062966642266
23402539 116 18266732674566564871
23402655 69 18343299266921507693
23463225 33 18338516344074799686
23559900 14 18269832021841445738
2748010 2 18409168792153527910
335352 9 18122343471787704639
350125 39 18337956692619468348
3545911 37 18336829783236841308
4214541 1 18410573942634470249
474 4 17677617625875548044
5104073 3 18408887308855980201
58051976 378 18339361997180838868
633830 44 18338513045634803775
69090 78 18341891926550673431
7364860 26 18412826872293683638
77779 3 18410857638072271729
9709674 26 18410016532915015435
9981440 41 18192989538104414816

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
8.79
2.69
0.62
3.54
0.19
0
-2.03
0
-1.83
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.071

> <PUBCHEM_SHAPE_VOLUME>
200.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$