1182
 OpenBabel05082101303D

 19 18  0  0  1  0  0  0  0  0999 V2000
    2.0261    0.5790   -1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    0.0957    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -1.8925   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.2270    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -0.4611   -0.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6082   -0.3680   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    1.7394    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.0806    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.1032    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -0.3547   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.4062    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -0.3403   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.1941    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    1.9613   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949    2.2191    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    2.2053    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -2.3429   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -2.0373    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.9342   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1182

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.99
5 0.33
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 8 anion
3 4 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000049E00000006

>  <PUBCHEM_MMFF94_ENERGY>
8.7537

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270112539098186011
15310529 11 13901908929360701033
16714656 1 18340498866486857349
20096714 4 18197220243587982821
21040471 1 18413107242772624806
23552423 10 18190748526911076631
24536 1 18115872893097594989
29004967 10 18409733975975239835
5084963 1 18201445748314516708

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.91
1.47
0.85
0.42
0.09
0.05
-0.29
-0.05
0.42
-0.06
-0.43
-0.09
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
271.39

>  <PUBCHEM_SHAPE_VOLUME>
94.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
