9938
  -OEChem-05142401083D

 20 21  0     0  0  0  0  0  0999 V2000
    1.2615   -1.4763    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -0.7130    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -0.7104   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    0.6947    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.7655   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    1.4162    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -1.3955    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    1.3979   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.6864   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.7073   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -1.6847    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -2.4426   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -1.1260    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.8601   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    1.3215   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.4877    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -2.4819    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    2.4852   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.2208   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    1.2574   -0.1427 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  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>
9938

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
3 0.14
4 0.03
5 -0.29
6 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 6 rings
6 2 4 7 8 9 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>
000026D200000001

> <PUBCHEM_MMFF94_ENERGY>
21.2193

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.172

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408886213412478989
12524768 44 18412548673759789535
12897270 3 18410011060967833740
14128692 85 18342740706324156646
14325111 11 18410575093269117101
16945 1 18410011026618644769
17844478 74 18113913671020080129
18185500 45 18192991521851797130
193761 8 15600608897548904345
19973954 147 18410858775864136756
20201158 50 18412543197713429838
21040471 1 18410009948661078696
23402655 69 18268695144436161909
23552423 10 18333733549939960798
23559900 14 18270403764389546278
241688 4 18335983086311383328
2748010 2 16753249635843376271
369184 2 18272369793214394801
5084963 1 18343302578130042896
528886 8 18410851070687422691
66348 1 18410573950796994038

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.63
1.73
0.63
0.04
0.03
0
0
0.24
0.07
-0.06
0.03
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.442

> <PUBCHEM_SHAPE_VOLUME>
107.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$