11804671
  -OEChem-05062423493D

  9  8  0     0  0  0  0  0  0999 V2000
    1.8875    0.0894   -0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.7195   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.3018    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -0.7526    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    0.0809    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -1.4047   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -1.3486    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    0.5503   -0.8663 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -0.2004   -0.0151 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  ISO  2   8   2   9   2
M  END
> <PUBCHEM_COMPOUND_CID>
11804671

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
3 -0.57
4 0.34
5 0.66
8 0.4
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00B41FFF00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.2886

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223241744853614819
16714656 1 18270970140792900662
20096714 4 17977668602175837248
21015797 1 9655277246744055891
5943 1 12834486475463894461

> <PUBCHEM_SHAPE_MULTIPOLES>
85.29
1.86
1.07
0.55
0.49
0.2
0
-0.2
-0.01
-0.24
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
151.932

> <PUBCHEM_SHAPE_VOLUME>
55.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$