136069
  -OEChem-12282221083D

 16 17  0     0  0  0  0  0  0999 V2000
    1.1547   -1.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -1.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    2.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    1.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -1.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -1.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136069

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
4 0.62
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0002138500000001

> <PUBCHEM_MMFF94_ENERGY>
30.602

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.383

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 8790618017005961313
12897270 3 9223225247757559016
14325111 11 9223230745321128423
16945 1 9295289443160233760
18185500 45 9223225243473225560
193761 8 9284972725583146337
19973954 147 9223231857712207942
21040471 1 9223237346812287522
23402655 69 8790339764083099603
23552423 10 10663813087736046152
2748010 2 9367340435833375945
29004967 10 10087633818957018068
369184 2 9511463312011552309
5084963 1 10809343342886924005
528886 8 9079113341068398309

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.48
1.61
0.6
0
0
0
0.01
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.947

> <PUBCHEM_SHAPE_VOLUME>
104.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$