286
  -OEChem-04252400033D

 11 10  0     0  0  0  0  0  0999 V2000
    1.3242   -0.4316    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.9194    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.2428   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    0.2199   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.5796   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.0446   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    1.2114    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    1.1777   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2320   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.2004    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.5389    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
286

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.18
10 0.36
11 0.5
2 -0.65
3 -0.57
4 -0.82
5 0.34
6 0.66
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 2 3 6 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000011E00000001

> <PUBCHEM_MMFF94_ENERGY>
0.6292

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.279

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295024460873731526
14390081 3 18273208716481636672
16714656 1 18335422331107264685
20096714 4 18336265652246554305
21040471 1 18338797793170839301
29004967 10 17203617007736660570
5460574 1 9295287244163390944

> <PUBCHEM_SHAPE_MULTIPOLES>
100.89
2.92
1
0.55
1.59
0.13
0
-0.27
-0.01
-0.46
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
180.141

> <PUBCHEM_SHAPE_VOLUME>
65.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$