243
  -OEChem-04182422173D

 15 15  0     0  0  0  0  0  0999 V2000
    2.3067   -1.1843    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.0837   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    1.2278    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -1.1878   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    1.2003    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.2153   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    0.0629   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    2.1900    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.1407   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    2.1298    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -2.1661   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.1536    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  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  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
243

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000000F300000001

> <PUBCHEM_MMFF94_ENERGY>
24.3714

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18267013041230612665
12897270 3 18339081596130607316
14325111 11 18410855438743190977
16714656 1 18410856568504030781
16945 1 18266458887422941253
18185500 45 18265051525355750655
19973954 147 18411421695884766212
21040471 1 18338797801787186629
23552423 10 18260831496728408398
2748010 2 18410575076110074263
29004967 10 18262523722285066243
369184 2 18411698789989332889
5084963 1 18271521988028924001

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.43
1.51
0.6
0.99
0.03
0
-0.04
0
-0.14
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.717

> <PUBCHEM_SHAPE_VOLUME>
98.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$