13837
  -OEChem-04252409583D

 20 19  0     0  0  0  0  0  0999 V2000
    3.1559   -0.2570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -0.0345    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.6569   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    0.8756   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -1.1354   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    0.7785    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.4297    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.3204    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -1.2627   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.3223   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    1.1662   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.7778   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -1.7781    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -0.6744   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -1.7077   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.1585    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    1.6901    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    1.0594    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    1.0481    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    1.0789   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  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
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
13837

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -1.01
3 0.5
4 0.5
5 0.5
6 0.5
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 cation

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000360D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.3492

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18114185207621783234
16714656 1 18114179765260104206
24536 1 18059852818596236970
29004967 10 17203333350753169610
5084963 1 18335420196798460962
5460574 1 9151178653632042414
5943 1 17830495930256508201

> <PUBCHEM_SHAPE_MULTIPOLES>
140.95
3.58
1.1
1.06
3.33
0.09
-0.05
0.62
0.01
-0.5
0.03
-0.5
-0.37
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
236.68

> <PUBCHEM_SHAPE_VOLUME>
99

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$