1727
  -OEChem-04192419343D

 13 13  0     0  0  0  0  0  0999 V2000
    2.4020    0.0000   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    0.0001   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    1.2026    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -1.2026    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    1.1488   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    2.1588    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -2.1588    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    2.0587   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -2.0587   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.8754    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.8755    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1727

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.9
10 0.15
11 0.15
12 0.4
13 0.4
2 -0.62
3 0.1
4 -0.15
5 -0.15
6 0.16
7 0.16
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000006BF00000001

> <PUBCHEM_MMFF94_ENERGY>
26.2786

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410579487194448478
18185500 45 18336261335767498530
20096714 4 18194684761126277075
21040471 1 18266741272785110048
23552423 10 18260836960248737750
29004967 10 18187375328094475785

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.18
1.44
0.59
0.77
0
0
0
0
-0.3
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
275.81

> <PUBCHEM_SHAPE_VOLUME>
76.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$