11761
  -OEChem-04262409183D

 19 19  0     0  0  0  0  0  0999 V2000
    0.3234   -2.2337    1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3238   -2.2336   -1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.4504    1.0980 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5379    0.4504   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.6675   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9401    0.5385    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7366   -0.0869   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -0.3252   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    0.7458   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    1.2225   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.0552   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.2094    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    2.2935   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.4272   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    2.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -1.8308   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.8293    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -0.8431   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    3.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
11761

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 0.15
15 0.15
19 0.15
2 -0.52
3 -0.52
4 -0.52
5 0.91
6 0.91
7 -0.14
8 0.13
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00002DF100000001

> <PUBCHEM_MMFF94_ENERGY>
45.5533

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18338239387498454821
12423570 1 10715773658366392345
12524768 44 17909553105068170205
13380535 21 18125176952118328153
13380535 76 18194670489308843485
13380536 237 17975390448400775181
161256 15 18124330306600309941
16945 1 18338516451485788391
193761 8 18122626050697526021
20511035 2 17835230156473902653
20645476 183 17604437434586145502
20871998 184 18270678804560605316
21040471 1 18194402190970316389
2334 1 18050286960351105861
23419403 2 15670602983313620009
23552423 10 18045508508259027917
23559900 14 18128544756972652422
241688 4 18341346508363357249
2748010 2 18412546479015527685
5084963 1 18130517430112271521
53812654 25 18051964020071954984

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
3.15
2.57
0.87
0.38
0.44
0
-0.34
0
-0.54
0
0.43
0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.51

> <PUBCHEM_SHAPE_VOLUME>
132.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$