78225
  -OEChem-04262407093D

 12 11  0     0  0  0  0  0  0999 V2000
    1.8969   -0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.7184    0.8940 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.7183   -0.8939 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.3427    1.9466   -0.0001 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -0.5998    0.8940 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.8962   -0.0001 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -0.5997   -0.8939 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -1.6845    0.0001 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  ISO  7   6   2   7   2   8   2   9   2  10   2  11   2  12   2
M  END
> <PUBCHEM_COMPOUND_CID>
78225

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
12 0.06
2 -0.66
3 0.3
4 0.3
5 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <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>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001319100000001

> <PUBCHEM_MMFF94_ENERGY>
4.6878

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 17906453221007013445
16714656 1 10303819812469390602
20096714 4 9655584010419809031
21015797 1 17688588264770288243
21040471 1 9295300438287106499
29004967 10 18336551641307863227
5460574 1 18410856576862084134
5943 1 17485946425167349267

> <PUBCHEM_SHAPE_MULTIPOLES>
92.05
2.02
1.27
0.58
0.47
0.48
0
-0.47
0
-0.44
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
158.288

> <PUBCHEM_SHAPE_VOLUME>
62.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$