9386
  -OEChem-04162416153D

 28 29  0     0  0  0  0  0  0999 V2000
    0.0007    0.6831    1.6300 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.6830   -1.6339 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    1.6257   -1.5159 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    2.7053    0.3727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    1.6095   -1.5174 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    2.7080    0.3604 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -2.7080   -0.3639 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -1.6093    1.5137 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.7090   -0.3615 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -1.6104    1.5161 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.7020    1.6079 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    1.3658   -0.1958 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044    0.6994    1.6133 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    1.3628   -0.1880 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.7150   -1.6117 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.3599    0.2139 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -0.7016   -1.6119 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -1.3658    0.1915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.7296    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.7295   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    1.4608   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    1.4598   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -1.4597    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.4608    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.7139    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.7117    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.7117   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -0.7139   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9386

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 0.34
2 -0.34
20 0.34
21 0.68
22 0.68
23 0.68
24 0.68
25 0.68
26 0.68
27 0.68
28 0.68
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 19 20 21 23 25 27 rings
6 19 20 22 24 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000024AA00000001

> <PUBCHEM_MMFF94_ENERGY>
37.9253

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.165

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17775284962720846769
10948715 1 18409729564516526897
10967382 1 18340202011168930069
11132069 177 18410285891804308312
11578080 2 17202175526517953513
12011746 2 18265335006013532565
12491281 212 17775576316211983345
13027679 85 18196376046539173865
13140716 1 18263927820098003899
13172582 1 18263361404100673634
13224815 77 18410575114727856491
14223421 5 18269270330091649264
144361 1 18343302569524316530
15309172 13 18339932498003232107
15881359 60 18193244551180926765
16945 1 18410856559639789574
20691752 17 17967813838728411131
20905425 154 18125165093365562023
21501502 16 18412825789265378432
22721475 48 18336273387424515190
2334 1 17976262661637144582
23419403 2 16256079877099092297
23559900 14 18271248223705705822
2748010 2 18120658199424220750
296302 2 18412266168101723504
335352 9 18338797784485862172
7832392 63 18269837532105053969

> <PUBCHEM_SHAPE_MULTIPOLES>
445.3
4.8
2.57
1.32
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.243

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$