527713
  -OEChem-10171908323D

 21 23  0     0  0  0  0  0  0999 V2000
   -4.7287   -0.4391    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.5883   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.5887   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    0.5226   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.7295   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    1.6184   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.4588    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -1.3262   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418    1.2752   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    0.9909    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -0.0615    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.3775    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    2.6625   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.5261    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   -2.1449    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -2.3894   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    2.0743   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    1.7053    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.7119    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  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  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
527713

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.28
20 0.15
21 0.15
5 0.14
6 0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00080D6100000001

> <PUBCHEM_MMFF94_ENERGY>
28.1366

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289194565963740
10967382 1 18410573993788884486
11132069 177 18341043098920074673
11471102 20 18410570699506751079
11806522 49 18410291458424834679
12032990 46 18410579469903952343
12932764 1 17274810359517186636
13221675 6 18411136939484398183
13380535 76 18410293622645525962
14144814 61 18410292484589611648
14325111 11 18410855434437739136
14576447 43 18057026124968679759
14790565 3 15595002162174842285
15196674 1 18410573959434602757
15219456 202 18410290289771756485
15442244 35 18194965132602471346
15536298 74 18342739615703104732
15775835 57 18271810154559445900
16945 1 18338516339668945638
17802600 8 18410287008395734208
17844478 74 18186807967489378461
18186145 218 18341898437525791932
18522853 276 18413668010956629904
200 152 18202274806500516709
20510252 161 18272370836981476257
20528008 55 18410007758417557849
20645477 70 18411697656160743135
21267235 1 18410865347222336270
21501502 16 18338800005010457536
21501925 9 18409439267982783122
23402539 116 18343011203802295887
23402655 69 18341605993614064205
23463225 33 18408322164179492508
23559900 14 18340199670849947986
2748010 2 18410292484568584132
2871803 45 18334289856006379519
474 4 17096659888442394564
5104073 3 18411136896492450241
528886 8 18411132567154859058
537710 114 18410579525944502453
53812653 166 18272083946224948624
57096353 35 18411136982354853021
69090 78 18343579663919423247
7364860 26 18343021056489174446
8809292 202 18260271879669816995
9709674 26 18411424994335636903

> <PUBCHEM_SHAPE_MULTIPOLES>
284.11
7.05
1.65
0.61
2.6
0.15
0
-0.36
0
-0.27
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.379

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$