9528
  -OEChem-05042401313D

 15 14  0     0  0  0  0  0  0999 V2000
    2.3817    0.8220   -1.0799 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.7019   -0.0194 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    0.7980    1.1010 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    0.8217    1.0800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.7013    0.0192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    0.7982   -1.1008 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.0888   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.8870   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.8877    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    0.0135    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    0.0134   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -1.5155   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.5330    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.5161    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.5331   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9528

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.34
10 1.02
11 1.02
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 7 acceptor

> <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>
0000253800000001

> <PUBCHEM_MMFF94_ENERGY>
11.0156

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9367347028682268523
12897270 3 17775565338333635699
12932764 1 18410849966865243558
14325111 11 18410856563940226498
14390081 3 18131912663091481219
21028194 46 18411135839909570839
3248919 1 18410858762958239782
369184 2 15719106972595084183
5084963 1 18334857220711316946

> <PUBCHEM_SHAPE_MULTIPOLES>
176.86
5.77
0.99
0.89
0
0.04
0
-0.17
0
0
0
0
-0.29
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.9

> <PUBCHEM_SHAPE_VOLUME>
108.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$