8016
  -OEChem-04252422223D

 14 13  0     0  0  0  0  0  0999 V2000
    2.3802    0.3438   -0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -0.4937    0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.3427    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -0.5122   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114    0.3194   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.9848    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.0132   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -1.1357   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -1.1586    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -1.0943    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    0.9546    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -0.3339   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    0.9487   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -0.2266   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8016

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.36
14 0.4
2 -0.9
3 0.27
4 0.28
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 cation
1 2 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>
00001F5000000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5649

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151172051787215081
14390081 3 18273210915172524384
16714656 1 18413108355337927165
20096714 4 18410856589762667368
29004967 10 16660368060358796601
5460574 1 9223231845006608643

> <PUBCHEM_SHAPE_MULTIPOLES>
92.05
3.37
0.74
0.58
0.24
0.02
0
-0.39
-0.02
-0.03
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
151.924

> <PUBCHEM_SHAPE_VOLUME>
64.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$