6431477
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -0.4894   -0.7430    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    1.2120   -1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -0.3878   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -0.1870    0.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8383    1.2328    0.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6460    1.1418   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    1.9313    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -0.9534    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -1.0911   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -0.0989    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -1.1752   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -0.8814   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    1.8243    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    1.5024    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    1.3970   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    2.9399   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.0440    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -0.5289    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -0.7430   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -2.0385    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.9695   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.7045   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -2.1635   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -1.0793    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.2794    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.5586    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -2.2169    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    2.1337   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -1.7052   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.0800   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  0  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  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431477

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
5
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.42
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 3 8 9 hydrophobe
6 1 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
006222F500000005

>  <PUBCHEM_MMFF94_ENERGY>
52.8281

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18260834778157100151
10702982 57 17609795096844642164
12326174 3 18044640134453986554
12423570 1 12254766783427754872
13024252 1 16301808492731363942
14128692 85 18200609054510283478
14817 1 14327835368632875528
16945 1 17979924808546756056
18185500 45 17678166097066517864
20379382 53 16845285072864213218
20653091 64 17749660882964164073
21040471 1 17688576174469239073
21061003 4 16558178286286141498
21922407 69 17129284639988917251
23211744 25 17241060880257018376
23552423 10 18186809092601875085
2748010 2 18342164549457271237
369184 2 8790014320813704534
5084963 1 18272657831122848883
528886 8 18263371286962969886
535629 181 18116163185663335102
54276843 12 18339372867911804867
68250623 7 18047791227595141545

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.03
1.71
1.51
0.54
0.31
-0.33
-1.23
-0.12
0.12
0.41
-0.53
0.09
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.454

>  <PUBCHEM_SHAPE_VOLUME>
139

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
