5939
  -OEChem-04252407583D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.0555    0.7739    0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.5556    0.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.3367   -0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -0.3065    1.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.1201   -1.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.0182    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    0.1754    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    1.5449    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -0.0184    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.8343   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -1.8824   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -0.2441    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -0.7396    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.3356   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5939

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.66
10 0.4
11 0.4
12 0.4
13 0.4
14 0.4
2 -0.85
3 -0.85
4 -0.85
5 -0.85
6 0.55
7 0.71
8 0.4
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0000173300000001

> <PUBCHEM_MMFF94_ENERGY>
21.8502

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.585

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338814341764285493
20096714 4 16950857988835147532
21040471 1 18341897338087802701
24536 1 17775288308553195889
29004967 10 16486978409690234658
5460574 1 8935001464628670313

> <PUBCHEM_SHAPE_MULTIPOLES>
119.15
2.73
0.92
0.91
0.49
0.23
-0.03
-0.12
0.12
0.34
-0.02
-0.6
0.04
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
224.046

> <PUBCHEM_SHAPE_VOLUME>
70.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$