8102
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.2014   -0.6062   -0.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    0.8418    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    1.0425   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    0.2175   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -0.2949   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.0055    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -1.1952    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    0.2508    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    1.8262    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    1.5645    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    1.6815   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.8627   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.7518   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.8112   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -0.0883   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.9456    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -0.6648    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -2.0564    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -1.5891    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -0.6684    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -0.0048   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -1.4881   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8102

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
15
29
11
14
16
9
25
26
6
5
22
24
20
28
13
19
4
23
18
27
7
12
2
8
21
3
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
21 0.36
22 0.36
6 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 7 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001FA60000000F

>  <PUBCHEM_MMFF94_ENERGY>
-3.6301

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.321

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17749384884012596854
12932741 1 18270385140408991656
12932764 1 17458059335621698496
14390081 3 8430320138289683991
21293036 1 13045945737207901987
23552423 10 18186238450240687784
29004967 10 17989204875574134249
5460574 1 9007054686463717956

>  <PUBCHEM_SHAPE_MULTIPOLES>
139.08
4.46
1.14
0.83
2.39
0.01
-0.01
1.68
0.29
-0.6
-0.1
-0.11
0.02
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
238.194

>  <PUBCHEM_SHAPE_VOLUME>
92.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
