532065
  -OEChem-05062422203D

 19 19  0     0  0  0  0  0  0999 V2000
   -4.5451    0.0215   -0.9714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -0.4460   -0.2182 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.4063    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    0.7160    0.2167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    0.4225    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.4567    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -0.9052    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.1633   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.1986   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.1644   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.1797    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    0.5203    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    2.4960    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -1.7596    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    1.7085    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    1.9681   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -2.2319   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    1.6090    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.2121    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
532065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.19
11 0.57
12 0.35
13 0.15
14 0.15
15 0.37
16 0.15
17 0.15
2 -0.19
3 -0.57
4 -0.55
5 0.12
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00081E6100000001

> <PUBCHEM_MMFF94_ENERGY>
28.8113

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343025484283653140
11062470 55 17022624169246972694
11401426 45 18410289224962576536
11471102 20 18410009944487502236
124424 183 18114180826127439459
12500047 106 17385441033751016683
12932764 1 17023173959531375481
13380535 76 18411420609358526979
14144814 61 18411985736965485913
14251717 144 18413666902976393359
14325111 11 18338520849353048984
14911166 2 18408604751252098103
14993402 34 18202002131263027118
16945 1 18410583868129720664
18186145 218 18186801379130716401
200 152 17989200452301040837
20201158 50 18410014316632418699
20279233 1 18260550030394224067
20645477 70 18410856546786958654
21119208 17 18410855460328634959
23402539 116 18059851736697326421
23402655 69 18340761555841345261
2748010 2 18194127549275524080
3248919 1 17346333608284292763
581208 293 18341326760130155832
8809292 202 18187937208569736322
93112 12 18336264626023599261

> <PUBCHEM_SHAPE_MULTIPOLES>
230.7
7.43
1.32
0.72
4.31
0.01
0.07
-0.26
1.47
-0.51
-0.05
0.47
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.69

> <PUBCHEM_SHAPE_VOLUME>
135.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$