69070
  -OEChem-04192400193D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.5140    0.2339    0.0017 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5139    0.2340    0.0020 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4590   -1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.6913    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8684   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -0.4382    0.0006 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4563   -0.4382    0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.4518   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.2459   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.2456   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.6406   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.3382   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    2.2220    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    2.2217   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -2.3943    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.3941   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   1  -1   2  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
69070

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
2 -0.52
3 -0.52
4 -0.52
5 -0.9
6 0.91
7 0.91
8 0.1
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 8 9 10 11 12 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>
00010DCE00000001

> <PUBCHEM_MMFF94_ENERGY>
63.2316

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575084731683175
12032990 46 18410581686028092195
12423570 1 15972408849108095021
14128692 85 18339645636826484109
16945 1 18410575084663273797
193761 8 17617940231843944519
20201158 50 18408884048743732003
20871998 184 18129377116347853372
20871998 22 18342469122572856142
21040471 1 17834396000884610245
2334 1 17978511158673746209
23402539 116 18341037576103945502
23463225 33 18409450254229473276
23552423 10 18262801911754337069
23559900 14 18197492936290373214
241688 4 18410011000843962848
2748010 2 18266456701289946869
5084963 1 18273778245981830241
528886 8 18411695491475555195
63268167 104 18339929332591469793
7364860 26 18054226802127955464

> <PUBCHEM_SHAPE_MULTIPOLES>
229.11
4.27
2.19
0.56
0
0.35
0
-1.26
0
0
0
0
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.477

> <PUBCHEM_SHAPE_VOLUME>
127.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$