53144
  -OEChem-10171907143D

 21 23  0     0  0  0  0  0  0999 V2000
    3.1666   -2.4525    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -0.8123   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -1.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -0.4849   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.6330    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    1.8747    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -1.1648    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -0.8244   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    1.1339   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.5641    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -0.2410    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428    0.2375   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    2.7047    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    2.9113    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -2.2357    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251    1.8415   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    2.3692    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    0.0399   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53144

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
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 -0.28
6 0.14
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 3 4 5 6 7 rings
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000CF9800000001

> <PUBCHEM_MMFF94_ENERGY>
28.9862

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409444782478555173
10967382 1 18410855494540673670
10980938 120 18411138047928709056
11471102 20 18410290345516524164
11769659 78 18411978022882475127
11806522 49 18409165549827817663
12032990 46 18338801104522189198
12932764 1 17489577995851320008
13140716 1 17979348991024446424
13296908 3 18409167671161860171
13380535 76 18336263552260793250
14144814 61 18410855447285555520
14325111 11 18410575080421177441
14576447 43 17985251122583122183
14790565 3 15821870254643096720
15196674 1 18410573959587570565
15219456 202 18409445873552884909
15375462 6 18409450310048282468
15442244 35 18267868276741115024
15536298 74 18342457032593163698
16945 1 18338799038896003940
17802600 8 18410005550583139921
17804303 29 18339084765732114718
18186145 218 18337392643006511981
193761 8 16105012090390422562
19422 9 18342461409054049139
200 152 18130497596623120829
20510252 161 18343866597947377401
20559304 39 18411417315308131808
20645477 70 18410289207656626631
21267235 1 18411146830815361782
21501502 16 18412267198756724489
21501925 9 18410565167900220714
221490 88 18408612452197369370
22854114 111 18411139172930799600
22959321 4 18410292488947927803
2334 1 18410855447485989444
23402539 116 18271799151502008941
23402655 69 18413383237972576253
23463225 33 18410573942470816566
23559900 14 18339636746465721010
2748010 2 18337950091370597228
2871803 45 18261105275524573287
335352 9 18050568443643016221
5104073 3 18411138004873639409
53812653 166 18271521004893194832
69090 78 18342453781334816111
7364860 26 18413951689763071274
8809292 202 18260271884022780571
9709674 26 18408889546355040731

> <PUBCHEM_SHAPE_MULTIPOLES>
306.56
7.31
2.13
0.62
4.29
0.28
0
1.66
0
-1.48
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.802

> <PUBCHEM_SHAPE_VOLUME>
168.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$