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248
  -OEChem-09232116193D

20 19  0     0  0  0  0  0  0999 V2000
    2.1939   -1.0433   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    1.1854   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.0354   -0.0069 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.4031    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.7166   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.4957    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    1.4736   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.0350    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -1.4893    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    0.0825    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.7960   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.4864   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.3374   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.0152    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.2387    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.5790    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.9601    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    1.7831   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    1.7341   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -0.7869   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  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  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
248

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
2 -0.57
20 0.5
3 -1.01
4 0.56
5 0.5
6 0.5
7 0.5
8 0.66

> <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>
000000F800000002

> <PUBCHEM_MMFF94_ENERGY>
23.7341

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 18410863144130674534
16714656 1 18131634508272209237
18185500 45 17913757581719167110
20096714 4 18189611653125370472
21040471 1 16128389154927202491
24536 1 18187629311048893016
29004967 10 18262241147918027673
5084963 1 18201719513967459923
5943 1 10643065694520503237

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.81
1.26
1.02
0.41
0.42
-0.22
-0.35
0.29
0.04
-0.14
-0.38
-0.25
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.369

> <PUBCHEM_SHAPE_VOLUME>
97

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xa4e37278>