689254
  -OEChem-05082402533D

 24 25  0     0  0  0  0  0  0999 V2000
    5.6704    1.0253   -0.0044 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537    1.7811   -0.0120 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -2.5498    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.5004   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -0.4860    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    1.5114   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -0.5978    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -0.7479    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -1.3072    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.3252    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.8876   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -0.5175   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -0.4604    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.8963   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.0129   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    0.0700    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    0.3067   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -2.3948    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -0.7422   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   -0.6405    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -0.9360    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    2.5276   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.1916   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2934    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  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 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
689254

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.62
11 0.62
12 -0.15
13 -0.15
14 0.5
15 -0.15
16 -0.15
17 0.11
18 0.15
19 0.15
2 -0.38
20 0.15
21 0.37
22 0.37
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 14 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000A846600000001

> <PUBCHEM_MMFF94_ENERGY>
45.6512

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346876732478947457
10498660 4 18413110545750467328
11132069 177 18409451375247670597
11543360 7 15840971318264147133
12236239 1 17821446867992417450
12403814 3 17386002850054527077
12500047 106 18343017791913154855
13214271 11 18272086136304659806
13583140 156 16950282906068834057
13760787 19 18333446543399021842
15196674 1 18410575071778203014
15219456 202 17917715690846832494
15375358 24 18202562860855460853
15669948 3 18409441505566194867
15775835 57 18186802461346501896
16945 1 18410573972741387363
17980427 23 18187929538111437628
19050596 39 17676487254717449840
200 152 15864062208786940682
20279233 1 17917713491480678990
20510252 161 18200315394970200337
20645477 56 18411702071581814769
20645477 70 16773524269904514662
20871999 31 18343577473702302383
23402539 116 18411695526310164278
23402655 69 17203327780154199948
23557571 272 18200599201755163894
23559900 14 18343025454683326982
2838139 119 17983853673786201392
293599 30 18338801109413404821
296302 2 18342176652595840661
3472631 163 18408605863654312109
34934 24 18408881815492502983
3545911 37 18410859837200951004
465052 167 10159113100513751733
474 4 17096658793236166644
5104073 3 18335140860356956882
7364860 26 18124594189354682990
77492 1 17676204693188074026
7808743 9 18410009927271132064

> <PUBCHEM_SHAPE_MULTIPOLES>
337.94
10.09
1.82
0.97
2.66
0.33
0
-5.1
0.05
-2.06
0
0.94
0.06
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.615

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$