247
  -OEChem-05082400443D

 19 18  0     0  0  0  0  0  0999 V2000
    1.6647    1.2167   -0.0588 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.9886   -0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -0.0428   -0.0052 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.4053    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.7338   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -0.4970    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    1.4649   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.0141    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    0.0855    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -1.4889    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.8137   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.4850   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -0.3778   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    0.0231    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -0.2465    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.5790    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    1.9597    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.7647   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    1.7231   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  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
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
247

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
2 -0.9
3 -1.01
4 0.4
5 0.5
6 0.5
7 0.5
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000000F700000001

> <PUBCHEM_MMFF94_ENERGY>
21.7916

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 18410301293688893998
16714656 1 18202847664489802597
18185500 45 17913757586008846662
20096714 4 18261950726440231616
21040471 1 17755289072470229993
24536 1 18115009870869426576
29004967 10 18261959672930774017
5084963 1 18202281368698958979

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.87
1.26
1.01
0.54
0.45
-0.22
-0.38
0.31
0.02
-0.14
-0.43
-0.25
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.236

> <PUBCHEM_SHAPE_VOLUME>
97

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$