86753
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
    1.8696   -1.9408   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.4927    0.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4440    0.4229   -0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0075   -0.8608    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    1.5784    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -1.2729    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028   -0.1383   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    1.1438    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6814   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    1.7797   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -0.5232   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    0.7626    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    0.1758   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.6950    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -1.6666    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    2.5146    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577    1.8371    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -2.0622    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -1.7090   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    1.9320   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -0.7326   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -0.5032    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    1.6778   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    2.1968    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    2.5067   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -1.1719   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -1.0617   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    0.3489   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -2.6087   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  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  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 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>
86753

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
7
3
11
4
6
9
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
20 0.15
29 0.4
5 0.14
6 0.14
7 -0.28
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000152E10000000A

>  <PUBCHEM_MMFF94_ENERGY>
23.4552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17751643388439120582
12423570 1 15960335786196351193
12897270 3 18266466583935946020
14128692 85 18201438026047792454
16945 1 18335708238463656122
18185500 45 17975978665588529874
20201158 50 18410292536102962342
20653085 51 16805610312272442229
22802520 49 18260276273410395187
23552423 10 18409730625510475603
241688 4 17975696087005703760
2748010 2 17474386258628796457
29004967 10 15123513635367743301
369184 2 10447930533942684817
5084963 1 18337104579713505897

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.83
1.83
1.04
1.16
0.02
-0.1
-0.39
1.67
-0.76
-0.01
0.1
0.05
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.572

>  <PUBCHEM_SHAPE_VOLUME>
131.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
