8007
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7256   -0.6819   -0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    1.0319    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    0.2064   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.1311    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -0.6875    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.6676    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    1.7022   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    0.9020   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.3864   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.5031    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.7665    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -1.1264   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -0.1225    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -1.5172    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -1.1940   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.3931   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  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>
8007

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
6
4
2
3
5

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <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>
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>
00001F4700000007

>  <PUBCHEM_MMFF94_ENERGY>
-3.947

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511458913912241656
24536 1 17095533910629709716
29004967 10 17821738255358131912
5943 1 13339747149677927812

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.92
2.24
1.01
0.82
0.11
0.11
0
-0.72
0.01
0.01
0
-0.02
-0.02
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
162.745

>  <PUBCHEM_SHAPE_VOLUME>
66.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
