5463880
  -OEChem-06181317033D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.4909   -0.8483   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4330    3.0732   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0585    1.5978   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -0.3474   -0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1305    1.7757   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    1.8919    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8216    0.5595    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5824   -2.8522   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8289   -3.9101   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.8339    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    0.1984    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    1.1890    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -0.5117    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -1.1473    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -1.5024    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    2.2353    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -1.9393    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  3  0  0  0  0
  8 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  6   1  -1   2  -1   4  -1   6   1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5463880

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.83
10 0.13
11 0.13
12 -0.15
13 -0.17
14 -0.15
15 0.14
16 0.15
17 0.15
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 1.35
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00535F4800000001

> <PUBCHEM_MMFF94_ENERGY>
58.7233

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122626046086047846
10967382 1 18266460004014172453
13380535 76 18264205803487842155
14648413 74 17616537259486596641
15042514 8 18336829800512182402
16945 1 18338799038837942694
17990270 104 17472416552419859425
193761 8 18050568435158615207
20510252 161 18343303682021294112
20645476 183 18115329799078845814
20871998 184 17984992754113563430
21524375 3 18200307710788072989
2334 1 18410575058898556385
23402539 116 18271234040774180687
23552423 10 17907857297687901925
23559900 14 18271812290460984614
241688 4 17906451387066450035
257057 1 17762892564880664486
2748010 2 18337399231491599287
3071541 12 17547293306903125140
3071541 250 17184481351979581518
43471831 8 18264204712513797795
54173680 148 18193839464439538578
7364860 26 17763181345543848711
81228 2 18196643218989816035

> <PUBCHEM_SHAPE_MULTIPOLES>
259.42
4.09
3.58
0.56
2.98
2.24
0
-1.98
0
-2.21
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.787

> <PUBCHEM_SHAPE_VOLUME>
143

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$