11543
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.8486    1.0184   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    0.0373   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    0.5745   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -0.3801    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -0.1645    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.2705   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    0.1849   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    1.5381    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.8067   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.3488   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -0.5580    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -0.4121    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    0.7581    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.9683    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -1.1494   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.5589   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -2.1009   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    1.1425    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    0.3412   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.5072    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    0.6840   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11543

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
21 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 2 5 6 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002D1700000002

>  <PUBCHEM_MMFF94_ENERGY>
9.5636

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17418083356467917168
14390081 3 18260544537384526372
16714656 1 18412260618845598236
21040471 1 18270673147851319188
24536 1 17240761834685222140
29004967 10 17967824850892760896
369184 2 18413103970234281738
5460574 1 11024107650943045812
5943 1 12317189576505060827

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.27
1.07
1.02
2.86
0.07
0.09
0.02
0.19
-0.58
-0.34
-0.4
-0.04
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
244.455

>  <PUBCHEM_SHAPE_VOLUME>
92.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
