7283
 OpenBabel05082101303D

 19 18  0  0  1  0  0  0  0  0999 V2000
   -2.4984   -0.0820    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    0.0262    0.2339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2662   -0.6991   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -0.6799   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    1.4897   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   -0.0548    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.0101    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -0.7441   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -1.7358    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.6435   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -1.7370    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    2.0496    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    2.0061    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    1.5655   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.6905   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    0.9194   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    0.0755    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -0.1406    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061   -0.6218   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  5  1  0  0  0  0
  2  7  1  1  0  0  0
  3  6  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
  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>
7283

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00001C7300000008

>  <PUBCHEM_MMFF94_ENERGY>
0.0805

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511462225289796398
16714656 1 18413108338036745166
20096714 4 18195251246069950069
23552449 1 18264200314694178916
29004967 10 18334581251909118674
5460574 1 8286202751195918763
5943 1 11429265328841249224

>  <PUBCHEM_SHAPE_MULTIPOLES>
118.5
3.11
1.15
0.66
0.17
0.46
-0.01
-0.52
0.36
-0.04
-0.13
0.02
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.131

>  <PUBCHEM_SHAPE_VOLUME>
79.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
