75524
  -OEChem-05102422043D

 42 45  0     1  0  0  0  0  0999 V2000
    0.5407    0.0000    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.0001   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.2684   -0.2735 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3699    1.2685   -0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6048   -1.2744   -0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6050    1.2743   -0.5692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5494   -2.5313    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.5313    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -2.5407   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    2.5406   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.2642    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    1.2645    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -1.2629    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    1.2628    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    0.0001    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -0.0001    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    0.0001    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    0.0000   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.2771   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.2773   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -1.2973   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    1.2971   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -2.6093    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -3.4207   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    3.4208   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    2.6092    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.6342   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -3.4313   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    3.4312   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    2.6342   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -2.1423    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.3372    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.3380    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    2.1425    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -1.3367    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -2.1393    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    2.1390    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    1.3367    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    0.0001    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -0.0001   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -0.0002    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -0.0002    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75524

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 2 3 5 7 9 rings
6 1 2 4 6 8 10 rings
6 1 3 4 11 12 15 rings
6 2 5 6 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0001270400000001

> <PUBCHEM_MMFF94_ENERGY>
28.4524

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410852161714721294
11086676 242 18334022717250669032
11132069 177 18341606049300776944
11471102 22 18335434464321122610
11680986 33 17833547899382987870
12011746 2 18410297977947689893
12251169 10 18411707620521221481
12382932 28 18339081492877273528
12696612 119 18337678619209097540
13140716 1 18410852118912618224
13172582 1 18411985788188497612
14251711 518 18335689538345211898
14617773 55 17626668563288592455
14761567 1 15672102128773806815
14817 1 12365578280047616747
15001771 113 17690557906723274141
15309172 13 18413108333699514858
15775835 57 18271531978191393914
16945 1 18410852165988466246
193761 8 17834392319923213630
19591789 44 18339933606200227158
20871998 184 18337107869516179357
22112679 90 17125370456146701855
22445834 79 18122350348014631409
23184049 59 18411990177998515227
2334 1 18410569626002284430
23388829 49 17836357520843131111
23419403 2 11403488219431399702
23463225 33 18335704961503998416
23493267 7 17608090867038664296
23559900 14 17695628447479736702
2748010 2 18266735788338596756
2897 32 17040071511846011997
598444 67 17831871148445570791
6992083 37 18340490096126702595
81228 2 18052801822474136218
8809292 202 17974010539938438570

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
4.25
3.03
0.97
1.37
0
-0.03
0
-1.52
-0.15
0.51
-0.41
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.071

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$