7392
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.5145   -0.0001   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    0.0000    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.0000   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -1.2591   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    1.2592   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.2850    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    1.2852    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -0.0003    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    1.2538   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.2535   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.0000    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -0.0003    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.3056   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -2.1739    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    2.1739    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.3062   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -2.1279   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -1.4004    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    1.4008    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    2.1279   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.8855    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -0.0004    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.8863    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.2891   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    2.1933   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.2346   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -2.1932   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -1.2344   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -1.2886   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  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  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7392

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
6 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
4 3 8 9 10 hydrophobe
6 2 4 5 6 7 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001CE000000004

>  <PUBCHEM_MMFF94_ENERGY>
41.1258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17531252789690327433
11206711 2 18336255821071585045
12897270 3 18410001161105172239
12932764 1 18410852165935718640
14128692 85 18130220579025982207
14325111 11 18411698820138681856
15310529 11 17894913992549696363
15775835 57 18411421712937820615
16945 1 18410847763573141184
17844478 74 18040729064536452505
20201158 50 18334292037380183019
23235685 24 17846502504253069139
23402655 69 18194382430506322157
23552423 10 18337385058094182717
2748010 2 18051410660896452886
29004967 10 18259989253493755617
3248919 1 17023173925139982064
369184 2 18408037399220890411
5084963 1 18270956967932907921
528886 8 18412821369780999803
63268167 104 18412543176227888098
8030462 33 17895461579410342059

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.57
1.51
0.95
1.12
0
0.06
0
-0.15
-0.01
-0.16
-0.6
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.7

>  <PUBCHEM_SHAPE_VOLUME>
132.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
