4567943
  -OEChem-04252403463D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.1062    0.7226   -2.3055 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    0.6578    0.6557 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.4788   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.4654    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.6407    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -0.4102   -0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.5342    0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -0.5816   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -0.7920    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -1.3121   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.2683   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.8852    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -0.3612   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.7417    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    0.9692    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.1316   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -0.2487    1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    0.1879    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -2.3885   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.4071   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -1.0788    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -0.8382   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    2.5400    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -0.2048    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4567943

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 -0.18
11 0.62
12 0.62
13 -0.15
14 -0.15
15 0.69
16 0.11
17 -0.15
18 0.19
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.37
23 0.37
24 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.49
7 -0.49
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_CONFORMER_ID>
0045B38700000001

> <PUBCHEM_MMFF94_ENERGY>
48.5244

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18412827988784473702
11543360 7 15123512566269052848
12236239 1 17489872626687372275
12403259 415 17894915079661706063
13581323 91 15430034374546730803
13760787 5 18272084968052495175
15219456 202 18187085052666595250
15375358 24 18186513315378813524
15653759 3 17385728010374786625
16945 1 18341617031627143674
1813 80 17485103907530479166
18186145 218 18041001687395765787
19049666 15 17823414898926719243
19784866 34 18270962466066150768
19862831 5 16988846098373742561
200 152 17775001293026332419
20279233 1 18040718077698970362
20645476 183 17417809573909639375
20645477 56 17967536791710060331
20645477 70 18340487777029531390
20871999 31 15626219148202114413
21639500 275 18271801345555096091
231179 274 18186513324132310828
23402539 116 16845854611128966565
23402655 69 18273492368774508397
23557571 272 17168152208310900647
23559900 14 17168424836077441942
23598291 2 17632294523616864119
25 1 18411418436104691986
2838139 119 18052821339423201505
296302 2 18333449871850742584
3082319 5 17418370311633019583
474 4 18270684285055166616
57096353 35 17346309418981126143
602551 16 16515979171244515850
633830 44 18129955476675899423
77492 1 17418094295549400331
8272917 22 18200884975920453934
90316 7 14129050392455820775

> <PUBCHEM_SHAPE_MULTIPOLES>
341.53
8.95
1.67
1.39
0.69
0.1
0.24
-3.24
0.73
1.29
0.23
-1.79
-0.08
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.648

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$