24874
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.9973    1.2084    0.3237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    0.0377   -0.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9103    0.0123   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -1.2229    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.0356    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    0.0754   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    0.9037   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -0.8531   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -2.1234   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.2594    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.2714    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -0.9665    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    0.8064    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.0145    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    2.0576   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    1.2290    0.4281 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  6  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>
24874

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
5
3
6
2

>  <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>
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>
0000612A00000005

>  <PUBCHEM_MMFF94_ENERGY>
-4.7443

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10519111851320000966
20096714 4 17845661472299758169
21015797 1 8068653444995998886
24536 1 17240198837550379871
29004967 10 18263645069653357514
5943 1 8460939827789468110

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.92
1.88
1.14
0.85
0.66
0.04
0.06
-0.23
-0.31
-0.53
-0.18
0.14
0.01
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
164.289

>  <PUBCHEM_SHAPE_VOLUME>
67.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
