10821
  -OEChem-04242414323D

 14 14  0     0  0  0  0  0  0999 V2000
    0.5386   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    2.1579   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -2.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    2.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -2.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    0.0001    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.0003    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  3  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10821

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.07
10 0.15
11 0.15
12 0.15
13 0.15
14 0.18
2 -0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.07
8 -0.18
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002A4500000001

> <PUBCHEM_MMFF94_ENERGY>
14.5252

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 8718532879458587982
13024252 1 15482953856227462447
14325111 11 9295299334844430338
16714656 1 9295289443165437081
20645464 45 12035733162716885468
20871998 184 10954039051638316129
21040471 1 9294750682525979015
23235685 24 9006789669743734735
23402655 69 9005959479221913491
23552423 10 10951465112350288266
29004967 10 14851605462206895848
369184 2 8862943861963722164
5084963 1 7853571309692262782

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.64
1.35
0.62
2.59
0
0
0
0
-0.62
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.409

> <PUBCHEM_SHAPE_VOLUME>
89.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$