42130
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
    3.6793   -2.2285   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    1.7335   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -1.4805    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    0.5444    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    0.7889    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -0.8392   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.4631   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    1.3412    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    1.9309    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4936   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.6632   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190    0.7114   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    1.7610    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.4858   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    2.4246    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    2.9292    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -2.5766    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    2.6364    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    0.3982   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42130

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.18
14 0.18
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.28
7 0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
5 4 5 6 7 8 rings
6 5 7 9 11 13 14 rings
6 6 8 10 12 15 16 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>
0000A49200000001

> <PUBCHEM_MMFF94_ENERGY>
31.4555

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271516520810142063
10608611 8 18410571811977549385
10616163 171 18268995456337813031
10967382 1 18338797930757459846
11132069 177 18410849941137618480
11471102 20 18338794524679725628
116883 192 17983865484438882628
12032990 46 18411422774027111054
12403259 226 18409442570575640053
12932764 1 17489300948975270563
13140716 1 18411417267625628944
13296908 3 18409730659796380403
13380535 76 18336545044475453802
13571099 22 18343021051935484396
14144814 61 18410855473160808840
14325111 11 18410575101890674209
14576447 43 17841138163447723303
14866123 147 16974779745778245002
15042514 8 17472413250033633706
15196674 1 18410575080405080357
15219456 202 18411982463867999277
15375462 6 18337674221109806566
15442244 35 18339361855731709016
15536298 74 18413670214533101042
16945 1 18266740186279586534
17492 89 18411699889528282831
17804303 29 18337958891616194374
18186145 218 17894908503565752247
19422 9 18412266129394166379
200 152 18131343133928670463
20510252 161 18343305894356602537
20559304 39 18411417341199202920
20645477 70 18412543201987584166
21267235 1 18410864286360171894
21501502 16 18411700993165150389
21501925 9 18410846677305280466
221490 88 18408892840600043186
22959321 4 18410292518875639771
2334 1 18339080492202705796
23402539 116 18343012302860450789
23402655 69 18341891891916635141
23463225 33 18410292493343024470
23559900 14 18342172220558960290
2748010 2 18410293635519553660
2871803 45 18261667160326261111
335352 9 18266741264226687997
4214541 1 18410856542860976933
474 4 17242175875611766036
5104073 3 18411136922304367553
633830 44 17385448699935193937
69090 78 18342454897920882983
7364860 26 18341612642323482962
77779 3 18410576188754595049
8809292 202 18261961755979590379
9709674 26 18409453617226334995

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
8.07
2.3
0.62
2.67
0.09
0
0.66
0
-0.44
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.118

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$