71721502
  -OEChem-04242408443D

 31 32  0     1  0  0  0  0  0999 V2000
    4.3540    3.4791    0.2566 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    2.4981    0.9831 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3340    1.9479   -1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363    1.7990   -0.0234 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6562   -4.6131    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -2.1989    0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5274   -1.9403   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -1.1380    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -0.6303   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -0.3480    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -0.9544   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    0.5012   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.5368    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    0.6251    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    0.0187   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    0.8085    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -3.5516    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    1.7261   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.6881    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    1.8195   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -2.1728    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -2.0170   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -2.7487   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -0.4785    2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -1.5613   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    0.4459   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.4105    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    1.2221    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.1333   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    2.5972   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689    0.7440    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  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
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
71721502

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
5
15
24
3
20
6
12
23
7
4
16
17
1
19
18
22
13
21
11
10
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.13
17 0.36
18 -0.15
19 -0.15
2 -0.52
20 0.11
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
4 0.91
5 -0.56
6 0.34
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 acceptor
6 8 10 11 14 15 16 rings
6 9 12 13 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0446621E00000002

> <PUBCHEM_MMFF94_ENERGY>
53.4657

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17400374833099217908
11370993 70 18410851070740436384
11640471 11 18201433653681375428
11725454 13 16951945303225262807
12107183 9 18335685149753610848
12173636 292 18338519745704735567
12293681 4 16030411326078898493
12403259 327 16443354139012575801
12633257 1 15647055992564660264
12788726 201 17830439932262595522
13134695 92 17688597056732250487
13140716 1 18335424534362164618
13583140 156 17168413969498420970
13955234 65 18048602521727853315
13965767 371 18114173129994847196
14142880 1 18116987995298406821
14178342 30 18046059621841653168
14466204 15 18048870798143475600
14787075 74 18129662032078956843
15422964 175 9294998029756021630
17834072 32 18411703227018298880
1813 80 16976463102470815911
18186145 218 18271258126676170886
19765921 60 18201714033673807187
20510252 161 17836369624641544698
21041028 32 17110722267824429895
21304303 282 17981288426272258927
21475661 188 17677890115780961637
21524375 3 18187363237814564219
21713013 43 12319466480144596408
21731228 192 18333453140088960674
22182937 141 18197224860841545000
22907989 373 17906736156399069428
23419403 2 12053294420295998199
23557571 272 17764879382819388678
23558518 356 18116716416496714170
23559900 14 18120654622365641299
27216 239 18117000098674716752
474 4 18338514136429883137
49207404 50 18116740476755118633
633830 44 17915760711833158369
7364860 26 17977946787202805115
7808743 9 18193844975299616104
81228 2 17832449839449669418
84936 182 18200026240159122952
9981440 41 18197769102260232226

> <PUBCHEM_SHAPE_MULTIPOLES>
395.83
7.71
4.35
1.15
4.41
2.65
-0.04
-9.15
-0.27
-2.35
-0.25
-0.42
-0.29
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.375

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$