42128
  -OEChem-03232318063D

 21 23  0     0  0  0  0  0  0999 V2000
   -2.7933   -2.7789   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    2.5997   -0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632   -0.4176    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    2.0449    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1466   -1.1239   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.5420    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    0.4508    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.9084   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    1.5882    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.3686    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.1165    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893   -1.4260   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    1.2690    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -0.0605    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    0.8778    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -0.4954   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    2.6215    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    2.4364    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -2.4964   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42128

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 0.18
16 0.18
17 0.18
18 0.18
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
5 6 7 8 9 10 rings
6 7 9 11 13 15 16 rings
6 8 10 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000A49000000001

> <PUBCHEM_MMFF94_ENERGY>
36.5785

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17113538676024107490
10608611 8 18411416211201116160
10616163 171 18412263947424809687
10967382 1 18410573976683043719
11132069 177 18409725196539899289
11405975 8 18409446969048938656
11471102 20 18411416232897128516
12107183 9 17903913362279549906
12173636 292 18411134753498980319
12390115 104 18200330831219987505
12403259 415 18409726244565193124
12500047 106 18338793421036602245
12507560 40 18412261744470089888
13140716 1 18409445856552201610
13675066 3 18131625691094831714
14790565 3 18053672373965260265
14866123 147 16760581678227147954
15042514 8 18337676442326044371
15196674 1 18410573972356551332
15442244 35 18337952273282620250
15536298 74 18413108377255862204
16945 1 18338797788870642727
17492 89 18410293657375068610
17804303 29 18411421678857741476
18186145 218 18040711463871197734
200 152 17988920059149705975
20510252 161 18342180015465491585
20645477 56 18335705979675121733
20645477 70 18343867697585495230
21065198 57 18410855447686358624
21267235 1 18410301297688741394
21501502 16 18409727374330969810
221490 88 18337960090323675978
23402539 116 18342449344981596847
23402655 69 18342453712203973804
23557571 272 18273221888877067860
23558518 356 18187933935936447402
23559900 14 18271524174932506342
245318 6 16521326260143746404
2748010 2 18411983576253986047
335352 9 18266740186527552276
34934 24 18337385037062704675
350125 39 18410578391809346673
3545911 37 18410576223204186140
4214541 1 18410856533928209440
474 4 17531815774209624764
5104073 3 18409730651359537968
559249 180 18264202517959680258
633830 44 18335135384679673318
69090 78 18412823582100815095
77779 3 18410576197455292940
8809292 202 18334860545148334307
9709674 26 18342181033352154798
9981440 41 17469043723409406736

> <PUBCHEM_SHAPE_MULTIPOLES>
373.91
9.81
2.61
0.62
3.5
0.1
0
1.28
0
-1.32
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.902

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$