6406
  -OEChem-05112409523D

 13 12  0     0  0  0  0  0  0999 V2000
   -0.8584   -0.0011    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    0.0002   -0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    0.0000    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    1.2584   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.2581   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.0006   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    1.2922   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    2.1646   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.3107   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -1.2872   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -2.1622   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.3168   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    0.8290    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6406

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.68
13 0.4
2 -0.56
3 0.48
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
3 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>
0000190600000001

> <PUBCHEM_MMFF94_ENERGY>
6.7866

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11098666599263390958
16714656 1 18410564094110787629
20096714 4 17825096013587819420
21040471 1 18122891054200538484
24536 1 17203608181626275040
29004967 10 17901097839249641315
5943 1 12748685213727779215

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
1.93
1.16
0.99
1.38
0
-0.31
0
0.19
-0.58
0.33
-0.32
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
205.505

> <PUBCHEM_SHAPE_VOLUME>
71.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$