5351448
  -OEChem-04252400593D

 18 18  0     0  0  0  0  0  0999 V2000
    0.3313    0.9252   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -1.4578    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -3.1076   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    2.7033   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.8966   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -0.1033   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.4777    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.0198    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -0.9729    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -1.3122    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -1.9023   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.3483    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    0.5684   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -1.9960    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    3.1487   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.6822   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    2.3229   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5351448

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.15
10 0.56
11 -0.14
12 0.56
13 0.15
14 0.71
15 0.15
16 0.45
17 0.45
18 0.5
2 -0.57
3 -0.57
4 -0.53
5 -0.53
6 -0.65
7 -0.57
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
3 4 5 13 anion
3 6 7 14 anion
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0051A81800000001

> <PUBCHEM_MMFF94_ENERGY>
26.0118

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.86

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266458694070363318
10608611 8 18342174531293732480
10967382 1 17618222801947664357
13380535 76 18337951195045440251
14325111 11 18410855490530711872
14648413 74 17688594857846008505
15775835 57 18333454218442120088
16945 1 18194401087342705607
17990270 104 17761491387851034875
193761 8 18194683661799674855
20510252 161 18270964651692866784
20871998 184 18055642960166868727
21501502 16 18338511920263882987
21524375 3 18411135788353911650
2334 1 18410574019521745509
23402539 116 18199176468084612119
23463225 33 18262233309893018594
23526114 1 17762619486422300532
23552423 10 17979353062790443309
23559900 14 18272093791186581868
241688 4 16466145610570404899
2748010 2 18410300185318494695
305870 269 18191865617755326306
3071541 12 17835806291971504966
528886 8 18410849936805500560
6333449 129 18411417344956151941
7364860 26 17980762640628534439
81228 2 18051121785559397955

> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
4.45
2.74
0.56
1.74
0.74
0
-2.06
0
-0.92
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.46

> <PUBCHEM_SHAPE_VOLUME>
134

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$