12101
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7704   -1.1157   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.2955    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -0.9899   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.0397    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    1.0984    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911   -0.0195   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -0.3900    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    1.7481   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    1.0039   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -1.6311   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -1.6317    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -2.1264    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    1.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.6109    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.5919   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    0.6111   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    2.8334   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    1.5222   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.5053   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12101

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
12 0.15
13 0.15
17 0.15
18 0.15
19 0.45
2 -0.14
3 0.14
4 -0.15
5 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 6 hydrophobe
6 2 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
00002F4500000003

>  <PUBCHEM_MMFF94_ENERGY>
21.047

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18412548725304522398
14325111 11 18338799026237779971
16945 1 18194401327760621413
18185500 45 18341330105814694942
193761 8 17401767419676134019
20871998 22 18199196100411770438
21040471 1 17906172111102509952
23402655 69 18340756110133888157
23552423 10 18261113018812427407
241688 4 18337110047222893192
2748010 2 18410288120765838293
29004967 10 18335422425606958385
5084963 1 18272369763044115899

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.79
1.57
0.61
1.85
0.38
0
-0.91
0
-0.54
0
0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.406

>  <PUBCHEM_SHAPE_VOLUME>
104.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
