36822
  -OEChem-09042105123D

 20 21  0     0  0  0  0  0  0999 V2000
    1.2213   -1.3973   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    1.3973    0.0462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -0.6854    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.6855   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -1.4862   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.4860    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.6951   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    0.6952    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6867   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6867    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -1.2361    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -0.5615    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    1.2362   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    0.5618   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.8208   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -2.3826    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    1.8192    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    2.3834   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -1.2599   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    1.2599    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36822

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
19 0.15
2 -0.62
20 0.15
5 0.14
6 0.14
7 0.17
8 0.17
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 7 8 9 10 rings
6 3 4 5 6 7 8 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>
00008FD600000001

> <PUBCHEM_MMFF94_ENERGY>
18.9178

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.331

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337665420721804227
12897270 3 18410573993778393565
14325111 11 18410292510190831093
16945 1 18411699885058293766
17844478 74 18113912584409107017
18185500 45 18124314062791409879
19973954 147 18410295800162010669
20201158 50 18411133615211392135
21040471 1 18410855421615997868
23402655 69 18268695144451979677
23552423 10 18260550056053257958
241688 4 16323157413507564603
2748010 2 18410855473023613349
29004967 10 18408889559144458026
369184 2 18410572890108903011
5084963 1 18273214187974215347
528886 8 18411695491359510611
66348 1 18194401095716251957

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.57
1.67
0.63
0.13
0
0
0
0
-0.14
0
-0.08
0
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.453

> <PUBCHEM_SHAPE_VOLUME>
108

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$