449488
  -OEChem-04262405013D

 13 13  0     0  0  0  0  0  0999 V2000
   -1.1749   -0.3641   -0.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -0.3585    0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.9689    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.9731   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.2194    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.0946    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.7489   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    1.1017   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    1.7552    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -1.8576    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -1.8635   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -0.6763    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.6664   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  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>
449488

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.9
12 0.36
13 0.36
2 -0.9
3 0.27
4 0.27
5 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
1 2 donor
5 1 2 3 4 5 rings

> <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>
0006DBD000000001

> <PUBCHEM_MMFF94_ENERGY>
1.7581

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.445

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223231862007188227
20096714 4 18410300211061833604
21015797 1 9222963555405481861
21040471 1 18122343755208079469
5943 1 12267563849039745968

> <PUBCHEM_SHAPE_MULTIPOLES>
92.94
1.37
1.27
0.61
0.06
0
0
0
0
-0.05
0
-0.03
0
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
174.16

> <PUBCHEM_SHAPE_VOLUME>
58.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$