83525
  -OEChem-12242200313D

 27 27  0     1  0  0  0  0  0999 V2000
   -1.1473    1.5657    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.8784    0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    0.8731   -1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.4047    0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    0.3181    0.7898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.0400    0.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1053   -1.2386    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -2.1637   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.8059   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.3847    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    0.9506   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.2924   -0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7382   -0.1052   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    0.5836    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.6722    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -1.0923    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -1.9359   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -3.2218   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -1.9535   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.3973    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -1.3579    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.9568   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.5296   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -0.5887   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    0.1043    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -0.0864    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    2.4840   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83525

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
12
13
10
8
2
7
3
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.57
11 0.66
12 0.33
2 -0.65
25 0.36
26 0.36
27 0.5
3 -0.57
4 -0.66
5 -0.99
6 0.36
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001464500000001

> <PUBCHEM_MMFF94_ENERGY>
22.114

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335986445292235334
12326174 3 17967809397489861674
12932764 1 17632572752020090553
14128692 85 18057886844513985286
14181834 199 18262501646512153382
14993402 34 18336823096563903902
15775835 57 18272373095991621409
16945 1 18339070493592960226
20559304 39 18270404879983433489
20653091 64 18115033978652754114
21028194 46 18114464577563469312
21524375 3 17898855913850567172
21947302 44 17531235145822296341
23402539 116 18060137695451244932
23552423 10 18340484444261237235
241688 4 17617941335698318090
2748010 2 18194689395660012954
4369600 1 17988639769578882920
5084963 1 17822296755635672763
528862 383 18334292071829735210
7364860 26 18343305825473484706
8030462 33 18202558475920626827
81228 2 17254845689663419530

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
4.33
1.91
1.12
2.86
0.31
-0.35
-0.66
0.01
-1.5
-0.05
0.28
-0.14
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.366

> <PUBCHEM_SHAPE_VOLUME>
141.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$