2724537
  -OEChem-12282219433D

 16 15  0     1  0  0  0  0  0999 V2000
    0.6035    1.3908   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    0.0158    0.3372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7604   -0.6751   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -0.7531   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.0217    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    0.0373    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -0.7435   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.7050    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -0.2875    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.7923   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -1.7830    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    0.1466    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.0055   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -0.5762   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    1.8164    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    1.9503    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724537

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
15 0.36
16 0.36
2 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 5 hydrophobe

> <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>
002992B900000002

> <PUBCHEM_MMFF94_ENERGY>
-5.4721

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151163264389739450
16714656 1 18268997483693751734
20096714 4 18267024036436573865
21015797 1 8860181931572630898
24536 1 18266444593866810203
29004967 10 18334861593120036242
5460574 1 9007055768531816915
5943 1 9635268798172336320

> <PUBCHEM_SHAPE_MULTIPOLES>
97.92
2.37
1.12
0.64
0.6
0.34
-0.01
-0.41
-0.04
-0.28
0.09
0.01
-0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
163.419

> <PUBCHEM_SHAPE_VOLUME>
68.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$