5325921
  -OEChem-04272401203D

 17 17  0     1  0  0  0  0  0999 V2000
    0.1397   -1.4692   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    1.8601    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.8978    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -0.7522   -0.3883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7140    0.6619   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.7470    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.3203    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    1.7729   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -0.6024   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.8855   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -1.2231    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.8211    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -2.3912    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    1.6649    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.7603   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    2.7592   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    2.6319    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5325921

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
17 0.45
2 -0.53
3 -0.57
4 0.42
5 -0.28
6 0.09
8 0.14
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
5 1 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0051446100000001

> <PUBCHEM_MMFF94_ENERGY>
6.6805

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
161256 15 18268162026539185348
16945 1 18410573950981766263
21040471 1 17977667511106340661
23552423 10 18187366570803878110
2748010 2 18411695512808233236
29004967 10 17899980735593940187
5084963 1 17917705829248538267

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.5
1.98
0.68
0.3
0.56
0.01
-0.36
0.28
-0.4
0.09
-0.14
-0.06
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.903

> <PUBCHEM_SHAPE_VOLUME>
99.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$