52921562
  -OEChem-05132417553D

 19 20  0     1  0  0  0  0  0999 V2000
    2.4710   -1.0747    0.5011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    2.5548    0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    0.7957   -0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -1.0958    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.4023   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.2520   -0.4912 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9223    1.6944    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.7284    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.6280   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.3555   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.9071   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -0.3663    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    0.1511   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    2.3961   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    1.8182    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -3.2221    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233   -2.6647   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -2.7139   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.0065   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52921562

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.45
10 0.37
11 -0.29
12 0.71
18 0.15
19 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.39
6 0.44
7 0.05
8 0.58
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
4 5 6 7 8 rings
6 1 5 6 9 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
032784DA00000001

> <PUBCHEM_MMFF94_ENERGY>
35.3455

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.763

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9435245243615996934
16945 1 18266743471871571718
193761 8 18122911932194819740
21040471 1 18050287273635207596
2334 1 18338796831008396828
23552423 10 18261962851254045702
23559900 14 16974772045446190070
241688 4 17617658752698938834
2748010 2 18410289241741597148
5084963 1 17554336091090389363
5255222 1 18048875491909441341
528862 383 18262512731595858394
53812653 166 18053947539317611896
66348 1 18194961833867088846

> <PUBCHEM_SHAPE_MULTIPOLES>
228.21
3.22
2.67
0.7
0.96
0.52
-0.01
-0.73
-0.26
-0.57
-0.16
-0.03
-0.03
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.821

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$