6417
  -OEChem-05082405143D

 17 16  0     0  0  0  0  0  0999 V2000
    1.4677    1.1656    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -1.0993   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.0161   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    0.7391   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.4416    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.7282    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -0.0758    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    1.7773   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    0.2634   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    0.7576   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -1.9956    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -2.0056   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -1.4331    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.7682    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    0.7417    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.2498    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.1306    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6417

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
17 0.5
2 -0.57
3 0.06
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 7 anion
4 3 4 5 6 hydrophobe

> <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>
0000191100000001

> <PUBCHEM_MMFF94_ENERGY>
13.0821

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12164846347570543439
20096714 4 18129680611537578904
21040471 1 18338517421911072421
24536 1 18131066022042685330
29004967 10 17533781778029677771
5943 1 10829308893842087047

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
1.87
1.37
1.08
0.61
0.31
0
0.08
-0.01
-0.07
0
-0.51
-0.36
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.178

> <PUBCHEM_SHAPE_VOLUME>
84.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$