71792
  -OEChem-04252410043D

 27 28  0     1  0  0  0  0  0999 V2000
    1.2386   -0.4625    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    1.1693   -0.4189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -1.1973    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -0.1294    0.7527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548   -1.1420   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -0.8123    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    1.2465    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.2676   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967    0.6029    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    0.4929    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    0.1300    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -0.1660   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -2.1987    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -0.1146    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.8810   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.3948   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -0.8447    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -1.5289    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    1.9563    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    1.6917   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.6902   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    0.2124   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    0.5835    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    1.2642    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    1.5030    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.5230    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -0.4287   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  3  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71792

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.48
11 -0.2
12 -0.18
2 -0.81
27 0.18
4 0.28
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 cation
8 2 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001187000000001

> <PUBCHEM_MMFF94_ENERGY>
31.5314

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14576078517480937155
12932764 1 18342729733099466466
13024252 1 17821727243352005267
14144814 61 11458418038476287164
14577589 140 17275109439686221494
14993402 34 18060408110997645973
16945 1 18337658772218028873
18186145 218 17967531290300143768
200 152 12829491492759593235
20528008 55 7925624475972251818
20645464 45 17560812029904906847
20653085 51 17560792243212269897
23402539 116 13470407743346191673
369184 2 13045933590855720617

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.97
1.21
1.17
8.98
0.11
0.16
0.11
0.28
-0.54
0.14
-0.82
0.15
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.993

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$