59203684
  -OEChem-04252423033D

 13 12  0     0  0  0  0  0  0999 V2000
   -1.1823    0.4976    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -0.3373    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -0.3207    0.0014 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0391   -0.3487   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.5090   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -1.0026    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -0.9890   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.1565    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    1.1495   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -0.9090   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    0.2732    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.9225    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.2410    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
59203684

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
7
5
9
4
6
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.03
10 0.45
11 0.45
12 0.45
13 0.4
2 -0.68
3 -0.6
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0387606400000002

> <PUBCHEM_MMFF94_ENERGY>
3.7804

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289438912784708
20096714 4 18410293652815577672
29004967 10 14836410249975930646
5460574 1 9223234048298470720

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
3.08
0.73
0.56
0.34
0.03
0
-0.35
-0.01
-0.05
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
143.065

> <PUBCHEM_SHAPE_VOLUME>
59.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$