104620
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0056   -0.8740    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    1.3125    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    0.5577    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    0.4095   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.3898    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -0.7320    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.5960   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -0.9715   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.9464    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    1.2584   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    1.5532    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -0.1717    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    1.1714   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    0.5714    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -1.7606   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -1.1176   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -1.0978   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -2.6781   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -2.4040    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -1.7274   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    1.1159    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681    2.3347   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.8499   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104620

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
6
5
8
12
7
4
10
9
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
10 0.18
2 -0.57
3 0.18
5 0.3
6 -0.04
7 0.05
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
5 1 2 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000198AC00000006

>  <PUBCHEM_MMFF94_ENERGY>
1.8937

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18198363804643193662
12138202 97 18409725145179731079
12716758 59 18410854326262089907
12897270 3 18413112762253876324
12932741 1 18202277030776760696
12932764 1 18040716961234248776
161256 15 17978226385357448121
16945 1 18338793412235690737
20201158 50 18059297548339948254
20653085 51 17894926095883853956
20871998 22 18050010183841672987
21040471 1 18263627494800143569
23552423 10 18260831518335061738
23559900 14 18341609266927828130
2748010 2 18340480174725894537
29004967 10 17489307529208072664
3248919 1 18060698386109125648

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.33
1.62
0.87
1.57
0.5
0.04
0.11
1.12
-1.07
0.09
0.32
0
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.238

>  <PUBCHEM_SHAPE_VOLUME>
117.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
