8060
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.2469    0.4472   -0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.7297    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.5117    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    0.6095   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -0.7011   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -0.5735   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.8418    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    1.6440    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -1.4129    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.3922    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    1.5245   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.5575   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.8866   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -1.5893   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -0.5257   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -1.5279   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -0.5703    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    1.2544   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    0.2507   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8060

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
17
13
11
10
4
12
9
5
14
8
15
6
3
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
18 0.36
19 0.36
5 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00001F7C00000011

>  <PUBCHEM_MMFF94_ENERGY>
-2.5799

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408885148186645407
139733 1 14634875214638835009
16714656 1 17918276454387418127
20096714 4 13551479128780630743
20651381 17 15068613933081616295
21040471 1 13045945659729607755
24536 1 18056467366290882821
29004967 10 16558744624472594818
5943 1 16269150931180093601

>  <PUBCHEM_SHAPE_MULTIPOLES>
118.5
2.88
0.98
0.94
0.08
0.02
-0.11
-0.47
0.75
0.12
-0.03
-0.11
0.04
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
201.692

>  <PUBCHEM_SHAPE_VOLUME>
78.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
