6326181
 OpenBabel01122615033D

 29 30  0  0  1  0  0  0  0  0999 V2000
    1.7707   -1.6053   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.4382    0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5223    0.2999   -0.8833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1121    1.6542   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -0.1890   -0.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2734    0.0574    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -0.0734   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    0.1371    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    0.4423   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -1.6136   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    0.4523    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -0.1607   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    2.3954   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.0792   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -0.9614    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.7368    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    0.2649   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.1563    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.5545    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.0567    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    0.1999   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.5329   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -2.0468    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -1.9558   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -2.0273   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.0906    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.1288   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    1.5471    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -1.7946   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  1  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6326181

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.38
6 0.09
7 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 7 10 11 hydrophobe
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
006087A500000002

>  <PUBCHEM_MMFF94_ENERGY>
29.5649

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16748760321541145568
12897270 3 18408603669226190780
14128692 85 18126851722680001295
14993402 34 18409446981997293397
16945 1 18343294864374144841
20653091 64 17970903599346130745
23235685 24 16588027930550591340
23402539 116 17749382676842472942
29004967 10 18334017198127957656
305870 269 9798874573449131269
369184 2 18411136905077128636
4369600 1 17676762158299420920
528886 8 18408323302029288903
57812782 119 11314307269309829693
68250623 7 17246960623555128729

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.82
1.34
1.17
0.56
0.2
0.4
0.3
-0.26
0.18
-0.34
-0.14
-0.04
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
452.925

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$