12444286
  -OEChem-04232402073D

 13 13  0     0  0  0  0  0  0999 V2000
   -1.7421    0.0023    0.5414 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.6723    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    0.6688    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -1.5195   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    1.5185   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -1.3207   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    1.3229   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -1.1946    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    1.1887    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -2.4284   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    2.4265   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -2.0765   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.0802   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12444286

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.2
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.05
7 -0.05
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00BDE27E00000001

> <PUBCHEM_MMFF94_ENERGY>
20.8966

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410867559372801148
18185500 45 17618780705277583119
20096714 4 16679781377093088342
21040471 1 18196378236682247025
29004967 10 17968382350253199833

> <PUBCHEM_SHAPE_MULTIPOLES>
147.91
1.98
1.88
0.73
0.19
0
0.03
0
0.33
-0.01
-0.28
0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
284.009

> <PUBCHEM_SHAPE_VOLUME>
84.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$