644216
 OpenBabel05082101313D

 20 19  0  0  1  0  0  0  0  0999 V2000
    1.3924    0.5336    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -1.2546   -0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.3482    0.7015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.0303    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -1.4552    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    1.3550   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.4406    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.5797   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.5248    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    1.0723    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.8100    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.4339   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -2.4390    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -1.3886    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.3157   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    2.3710   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.6821   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.7790   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.3590    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    1.3953    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
644216

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009D47800000006

>  <PUBCHEM_MMFF94_ENERGY>
8.5517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16824954106545011523
16714656 1 18126571351625981938
21040471 1 18190460463269781177
21922407 69 14708650258777251777
23235685 24 18342737377656300849
23552449 1 18334852869983532981
24536 1 18059573512414500211
29004967 10 14907358462820274722
5084963 1 18337956804451901704
54338 74 17532084076046631285

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.97
1.54
0.91
1.88
0.06
0.09
-0.67
0.09
-0.82
0.27
-0.16
-0.08
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.768

>  <PUBCHEM_SHAPE_VOLUME>
98.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
