16249
  -OEChem-05112408563D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.4736    1.2093    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -1.2087    0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    2.3215    0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -2.3225    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    0.0003   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.0005    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    0.0001   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.0004   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.2745    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -1.2748    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    0.8933    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -0.8923    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.0008    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    0.8930   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -0.0001   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -0.8928   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.0004   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -0.0006    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16249

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.66
2 -0.43
3 -0.57
4 -0.57
5 0.56
8 0.12
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 8 anion
3 5 6 7 hydrophobe
6 1 2 5 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00003F7900000001

> <PUBCHEM_MMFF94_ENERGY>
17.3869

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18196084452540145704
12423570 1 11781141193459763773
13024252 1 14350526286290010572
137420 1 12527186985525566178
16945 1 18410576184238003749
18185500 45 18269271253372526286
20711978 78 18410014321127690143
21040471 1 17906462373687868272
241688 4 17907009582575301778
2748010 2 18049167957797172174
29004967 10 18336270024496927043
5084963 1 18054212508492339308

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.5
2.05
0.95
0.95
0
-0.31
0
0.17
-1.56
0.28
0.57
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.538

> <PUBCHEM_SHAPE_VOLUME>
106.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$