642322
  -OEChem-04182402433D

 15 14  0     1  0  0  0  0  0999 V2000
    1.6331   -0.8216   -0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    0.0777    0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -0.0151    0.3394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7924   -0.6594   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    1.4183   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -0.0142    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.6848    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.7203   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.4757   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    2.0849    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    1.8186    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.3993    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.8182   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.4032   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.9974   -0.3413 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  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
642322

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
12 0.36
13 0.36
14 0.36
15 0.36
2 -0.99
3 0.27
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0009CD1200000001

> <PUBCHEM_MMFF94_ENERGY>
-6.1489

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9150878495173080282
16714656 1 18196940972035035678
20096714 4 18266742578587075813
21015797 1 8860460108019694002
24536 1 18193260000399816883
29004967 10 18334580118143280130
5943 1 11918508803214244348

> <PUBCHEM_SHAPE_MULTIPOLES>
92.94
2
1.23
0.63
0.76
0.3
0
-0.14
-0.01
-0.49
0.08
-0.01
0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
155.868

> <PUBCHEM_SHAPE_VOLUME>
63.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$