6380
  -OEChem-05102404083D

 17 16  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9383   -1.1454    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.5109    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    1.1278   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -0.4933   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.9457    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.7732    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -1.4995   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.3324    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.8608    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -0.3116    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    1.9411   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    0.7432   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    1.4694    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    0.3416   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -1.3023   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -0.8562   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
6380

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -1.01
2 0.5
3 0.5
4 0.5
5 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 cation

> <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>
000018EC00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9341

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8010453928211256053
21015797 1 14405194953578812917
5943 1 10482623917959675906

> <PUBCHEM_SHAPE_MULTIPOLES>
97.92
1.25
1.25
1.25
0.13
0.31
-0.18
-0.29
-0.04
0.31
0.23
-0.44
-0.03
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
161.45

> <PUBCHEM_SHAPE_VOLUME>
70.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$