56399
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
    1.4791    3.2273    0.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    3.2274   -0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.8897    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.8902   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0877   -0.6100   -0.0022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -0.6101    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5818    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.5644   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.5643   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.7731    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -0.7733    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    1.5484   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    1.5483   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.2068    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.2070    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    1.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    1.1425   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.2114    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.2117    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    1.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.8905   -0.0011 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 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56399

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.14
12 0.18
13 0.18
14 0.18
15 0.18
16 -0.15
17 -0.15
18 0.18
19 0.18
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
5 7 8 9 10 11 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000DC4F00000001

> <PUBCHEM_MMFF94_ENERGY>
51.7261

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266459810714848515
10608611 8 18410570690911866401
10616163 171 18412265055579113094
10967382 1 18410856581156837063
11471102 20 18410571829104255428
11578080 2 17130408302407898259
12251169 10 18411983567864634795
12403259 226 18410568483325264413
12553582 1 18410845564523875598
13140716 1 18267303320795269609
138480 1 14880034022290638881
14178342 30 18338502072241165546
14223421 5 18410853304059873464
14790565 3 17403747644761665144
15196674 1 18410575084663533645
15375462 6 18410575131939400309
15442244 35 18194401095916887498
15536298 74 18342457096928229736
16945 1 18410573989446509380
17492 89 18266458715704221779
17802600 8 18410571786128455425
17804303 29 18411421700185060292
1813 80 17241612728464148494
18186145 218 17677037074971820839
200 152 18131347518557542479
20510252 161 18270680840459662377
20559304 39 18409449193668177608
21267235 1 18410582785539758947
21501502 16 18410577283686399436
221490 88 18264213693290270794
2334 1 17978511167216383425
23366157 5 17897440816784991012
23402539 116 18271800225264938431
23463225 33 18410293614007845796
23557571 272 18201164235316077414
23558518 356 18190752920720460913
23559900 14 18339635749890909616
2748010 2 18050286165312254957
3084891 72 17618496580332359636
335352 9 18410855464802976629
34934 24 18410848867369621935
350125 39 18410578374640319297
5104073 3 18339643463615101322
59755656 215 18409729534620730062
7364860 26 18340486785023831192
7832392 63 18411980230675019840
8809292 202 18261677064046111739
9709674 26 18412267211599844263
9981440 41 17400075769740449520

> <PUBCHEM_SHAPE_MULTIPOLES>
396.36
7.95
3.52
0.62
0
1.07
0
-3.13
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.939

> <PUBCHEM_SHAPE_VOLUME>
230

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$