51195
  -OEChem-10171907103D

 21 23  0     0  0  0  0  0  0999 V2000
    0.4744    3.1575    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    2.3576   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -2.3929   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    0.4266   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415    0.6296   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -1.8847    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -0.0112    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.4026    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    1.5936    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    0.6641    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -0.8691   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -2.1784    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    1.5656    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    0.3546   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594   -0.0893   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -1.4856    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -3.2614    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    2.4988    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -2.0643    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  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  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51195

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.18
12 0.18
13 0.18
14 -0.15
15 -0.15
16 0.18
17 0.18
18 -0.15
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>
0000C7FB00000001

> <PUBCHEM_MMFF94_ENERGY>
52.6344

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338795731686874465
10616163 171 18339927116167000270
10967382 1 18410573972303524485
11132069 177 18411416232580708393
11471102 20 18410852144740522007
11578080 2 17097192954065708774
116883 192 18198348338545016806
12011746 2 18410009927386904029
12251169 10 18409448102429752459
13132413 78 18412263947661796828
13140716 1 17978795932143142569
13221675 6 18410293631256338667
13583140 156 14044887089428030662
138480 1 15096205717920154085
14178342 30 18124858308447282458
14790565 3 17979644437456801129
15042514 8 17400355655864044866
15196674 1 18410856606942582023
15442244 35 18338797797603041202
15536298 74 18342458119320434670
16945 1 18266458895939126758
17804303 29 18338802320029562996
1813 80 17313106307222348206
193761 8 16825588090756975175
19591789 44 18050007683927548238
200 152 17917426562243558119
20510252 161 18270680857418186857
20645477 70 18341611477765509975
21029758 11 18341889684430116753
21267235 1 18338526333963183723
21421861 104 17968930869638902418
21501502 16 18338516472907916399
221490 88 18192156111968433226
2334 1 18410856542496850156
23402539 116 18343576369420758733
23402655 69 18342452621756806973
23463225 33 18409729556190219422
23559900 14 18342173384658445952
238 59 16454564545232797285
2748010 2 18411699846466904772
335352 9 18410856568467348277
34934 24 18411695504619192590
350125 39 18409733997149921933
3545911 37 18410856568229730670
5104073 3 18338516455569760083
59755656 215 18410294675339541374
69090 78 18341890792768900127
7364860 26 18124596641775390024
7832392 63 18340484568466862806
8809292 202 18261394515337977195
9709674 26 18338520840732004990
9981440 41 17255960594264684896

> <PUBCHEM_SHAPE_MULTIPOLES>
373.91
7.86
2.95
0.62
0.09
0.81
0
-0.49
0
0.18
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.679

> <PUBCHEM_SHAPE_VOLUME>
213.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$