6326181
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.3259   -1.2409   -0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    0.4568    0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5222    0.3502   -0.8817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1325    1.6878   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -0.1841   -0.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2675    0.0660    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -0.0626   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -0.7806    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    0.8727    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -1.6027   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.4374    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -0.0962   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    2.4254   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785    2.1273   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.5015    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.9601    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    0.2875   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.7829    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.8237    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.4189    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.3347   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.6664    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -2.0448    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -1.9565   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -1.9919   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    0.0416    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    0.1333   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    1.5308    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -1.9114   -0.9914 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>
006087A500000001

>  <PUBCHEM_MMFF94_ENERGY>
32.1199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17676496003555321397
12423570 1 14229020647958064104
12897270 3 18408600357706276126
12932764 1 18186795859670492581
13024252 1 16516551913823487654
14128692 85 18197214969399792079
16945 1 17022901267710018007
18185500 45 18041549287204532587
20653091 64 18118679057346370137
21040471 1 16587746425593388904
29004967 10 17676205766782094665
369184 2 17895184506854361096
5084963 1 17702943604572996480
528886 8 18410852187378919503

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.76
1.4
1.14
0.7
0.02
-0.23
-0.22
0.04
0.03
0.26
-0.08
-0.16
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
452.873

>  <PUBCHEM_SHAPE_VOLUME>
132.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
