10285
 OpenBabel05082101303D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6163    1.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    0.9115   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -1.4345    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    0.1762    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.2359   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -1.0585    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -2.4974    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -0.0573    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    2.3090   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.7547   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.3161   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.7550    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -1.8142    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    0.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    2.3045    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  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  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10285

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
20 0.15
3 -0.14
4 0.31
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_CONFORMER_ID>
0000282D00000001

>  <PUBCHEM_MMFF94_ENERGY>
33.7836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8639535275432027404
12524768 44 18339644438620305319
12897270 3 18338236080136266405
13380535 76 18336822108146250554
16945 1 18410575119123115525
17990270 104 18410573968024563378
193761 8 18338517409094891712
19973954 147 18410857642156171001
20201158 50 18409444799695048743
21040471 1 17834114530197358272
21501502 16 18410855434421687527
23402655 69 18341035368860059813
23463225 33 18334850628532564712
23552423 10 18335424581617289343
23559900 14 17405424409032435734
241688 4 18050005489320612112
2748010 2 18266456499283929319
5084963 1 17986400107353130648
528886 8 18267017447782616680
63268167 104 18410858724461685961
66348 1 18411420579050656111
7364860 26 18343581824456641642

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.51
2.14
0.61
0.77
0.26
0
0.26
0
-0.76
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
485.753

>  <PUBCHEM_SHAPE_VOLUME>
120.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
