4
  -OEChem-04192418203D

 14 13  0     1  0  0  0  0  0999 V2000
    1.5903   -0.8258    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    0.1028   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.0273   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7967   -0.6430    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    1.3933    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149   -0.0317   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.6871    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.6812   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.7603   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    1.4252    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    2.0827   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.3770    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    0.1155   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -1.7233   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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>
4

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.36
13 0.36
14 0.4
2 -0.99
3 0.28
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000000400000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1086

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294993661768824926
20096714 4 18197503037103913545
21015797 1 8716345989422343382
24536 1 17242171464452986119
29004967 10 18410296882578243426
5943 1 11085239728363356890

> <PUBCHEM_SHAPE_MULTIPOLES>
92.05
1.98
1.2
0.63
0.77
0.25
0
-0.04
0.01
-0.48
-0.08
0
0.01
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
155.457

> <PUBCHEM_SHAPE_VOLUME>
63.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$