70846
  -OEChem-04252406523D

 27 29  0     0  0  0  0  0  0999 V2000
   -5.4168   -0.4255   -1.3470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -2.0248    1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    2.5488    0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    0.3211    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.9380    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    1.3674    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -0.6291    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    0.7125   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.1373    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -1.4739   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    1.2668   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    0.8478    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.7479   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -0.9310   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    0.4263   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    0.6742    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.9214   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -0.2105   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    0.5991    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -2.5184    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.3116   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    1.5411    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -1.3062   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.5628   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.8238   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    1.2350    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -1.6111   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70846

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 0.27
5 0.42
6 0.42
7 0.09
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 anion
5 4 5 6 7 8 rings
6 7 8 10 11 14 15 rings
6 9 12 13 16 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>
2

> <PUBCHEM_CONFORMER_ID>
000114BE00000001

> <PUBCHEM_MMFF94_ENERGY>
49.0272

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17989212555017896396
10498660 4 15936681610701910421
11471102 20 18186525393106333716
11578080 2 17984676979570745176
11796584 16 16343432695485940807
12236239 1 18271810094424577107
12251169 10 9583520901896924764
12363563 72 14620800422284693147
12670546 177 18334576862605705119
12730499 353 17240203205927895403
13583140 156 15864642785697920184
14115302 16 17060057090186340191
14252887 29 12031794651799538604
14576447 43 18272930535507315870
14739800 52 12758302552417422302
14993402 34 18343019986772967629
15209294 21 11458430158409785934
15210252 30 17168139018556727205
16752209 62 17845923049373306039
16945 1 18270403926527080528
17804303 29 16845572006997648859
18186145 218 17967541172539791962
19422 9 18343588416951749251
19862831 5 18411697699231221975
200 152 18340776957598992430
20871999 31 18272371953746514125
21634736 98 18200310055877061949
21637258 2 16630243624001950310
221357 26 18335695032062181397
231179 274 16732702761586899964
23382010 3 18114747143551596122
23402539 116 18337398145539976660
23402655 69 18408326561967729348
23559900 14 16630528406293460576
25 1 18040440979394011882
2748010 2 17832168360773492720
2838139 119 16082226275747602678
296302 2 11314029076147049679
3060560 45 18040427806724293462
3082319 5 18272375282082313948
3323516 105 18262806292668633835
465052 167 17488743514546205415
474 4 18193554695486954768
633830 44 18187942633113131961
7164475 11 18194684765943685364
7364860 26 17559945700652524489
74978 22 18272085058589556607
77492 1 18271533004625313249
9981440 41 17263549406466235496

> <PUBCHEM_SHAPE_MULTIPOLES>
360.56
8.62
1.7
1.34
5.45
0.42
-0.1
-1.67
4.71
-0.76
-0.19
0.09
-0.28
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.587

> <PUBCHEM_SHAPE_VOLUME>
194.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$