398
  -OEChem-04182423233D

 13 12  0     0  0  0  0  0  0999 V2000
    1.6465   -0.0346   -0.8336 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9088    0.0504    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.0052    0.0128 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.0156   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    1.2668   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.2619    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -0.0496   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    1.3321   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.3295    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    2.1485   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -2.1675   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -1.3423   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.2582    1.1634 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  4  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
398

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.52
2 -0.52
3 0.8
4 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 anion
1 2 acceptor
3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000018E00000001

> <PUBCHEM_MMFF94_ENERGY>
5.4986

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.376

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11009159111732153287
139733 1 9654763775019775303
16714656 1 18337972133132067861
20096714 4 17823146639511650532
21015797 1 12319468709137176967
21040471 1 18194675969560499693
24536 1 18340192055450672836
29004967 10 17979651343636761515
5943 1 15248995704761610129

> <PUBCHEM_SHAPE_MULTIPOLES>
106.76
1.86
1.18
0.92
0.32
0.01
0.15
-0.01
-0.16
-0.77
0.03
0.32
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
190.932

> <PUBCHEM_SHAPE_VOLUME>
70.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$