750
  -OEChem-04272400383D

 10  9  0     0  0  0  0  0  0999 V2000
   -1.6487    0.6571   -0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -1.2934   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -0.0812   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    0.7867    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.0691    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    1.4215   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    1.4088    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.6844   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -0.6969    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.0839   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
750

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
10 0.5
2 -0.57
3 -0.99
4 0.33
5 0.66
8 0.36
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 5 anion

> <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>
000002EE00000001

> <PUBCHEM_MMFF94_ENERGY>
2.2569

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221305500492508682
16714656 1 18334301928958962636
20096714 4 18408886234834677880
21015797 1 9580758932782445613
21040471 1 18410573955102640736
5460574 1 9295288339411764896
5943 1 16976965699258066967

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
1.9
1.06
0.56
0.45
0.2
0
-0.21
0.01
-0.19
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
152.844

> <PUBCHEM_SHAPE_VOLUME>
56.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$