57379215
  -OEChem-04252401463D

 17 17  0     0  0  0  0  0  0999 V2000
    2.8679   -0.5971    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2769    1.5171   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.2963    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.5133    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    0.8892    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -0.0860   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.8381    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.4374   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.8134   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875    1.5561   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    1.9491    0.0018 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -1.1447    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229   -2.2246   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -2.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    1.9128    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.4068   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    1.1650   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  ISO  1  11   2
M  END
> <PUBCHEM_COMPOUND_CID>
57379215

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 anion
1 2 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
036B898F00000001

> <PUBCHEM_MMFF94_ENERGY>
28.0138

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18338794499284520071
14325111 11 18410856559655795712
16945 1 18338516318183637607
193761 8 14663861012690540902
19973954 147 18338518659030549684
20653085 51 18337965527229812440
20871998 184 18128262387698829615
21040471 1 18410575059077949923
23235685 24 18339355249987767537
23552423 10 18260829362287911334
241688 4 16322594463701940379
2748010 2 18411139159940149429
369184 2 18342175621666533091
5084963 1 18273213114216638539

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.74
1.84
0.59
1.05
0.25
0
-1.35
0
-0.49
0
-0.07
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.355

> <PUBCHEM_SHAPE_VOLUME>
109

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$