534969
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.0923   -0.2814    0.6323 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    0.5471    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    1.0668    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.4835   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -0.6812    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -1.2884    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -0.8465   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.5691    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    1.7972   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    2.5026   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    1.2480   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    1.4905   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.3374    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -0.8344   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -2.3475   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.2261    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.0042   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -1.4106   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.5145   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  3  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
534969

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
7
6
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
13 0.15
2 -0.28
3 0.37
4 0.14
5 -0.29
6 0.14
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 hydrophobe
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000829B900000005

>  <PUBCHEM_MMFF94_ENERGY>
13.1617

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13320359899136890489
16714656 1 18187651241278617309
20096714 4 8718286627345134898
20711978 78 17489307528986526308
21040471 1 17901374611147531033
23552423 10 18040713688273834482
23552449 11 18198058286180940915
24536 1 17988921128860423944
29004967 10 17775282768256237882

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.91
3.1
1.54
1
0.39
0.21
-0.16
-1.12
-0.21
-0.69
-0.17
0.4
-0.04
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
251.315

>  <PUBCHEM_SHAPE_VOLUME>
100.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
