12416
  -OEChem-04192405213D

 15 14  0     0  0  0  0  0  0999 V2000
    2.2081   -0.0001   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    1.3624    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.2555   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -1.1064    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -0.0004   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    2.1761   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    1.3962    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    1.5770    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -1.2211   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    0.5168   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -0.2614   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.9547    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.1332    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -2.0937    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  3  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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12416

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.2
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
4 2 3 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
0000308000000001

> <PUBCHEM_MMFF94_ENERGY>
7.9914

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 17983299226954675704
21040471 1 18119263761029733344
24536 1 18335417972052887360
29004967 10 17770761700833564983
5943 1 8915920969320982023

> <PUBCHEM_SHAPE_MULTIPOLES>
118.5
1.92
1.15
1.15
1.44
0.16
-0.36
0
0
-0.49
0.36
-0.49
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
214.687

> <PUBCHEM_SHAPE_VOLUME>
76.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$