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440248
  -OEChem-10081917023D

17 16  0     0  0  0  0  0  0999 V2000
   -2.1028    0.9773    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.7785   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -1.5326   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.0781   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.9575    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -0.8596   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    0.5744    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.3229    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -1.8790    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -1.2374    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -0.4155    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -1.1652   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -0.2357   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.7566   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    1.4922   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.1276   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440248

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.4
17 0.5
2 -0.57
3 -0.65
4 -0.57
5 0.34
8 0.51
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 9 anion
3 5 6 7 hydrophobe

> <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>
0006B7B800000001

> <PUBCHEM_MMFF94_ENERGY>
15.3588

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15864363410511512143
14128692 85 17414698062902455447
18185500 45 18272923955564599366
21040471 1 18261960630592527185
23552333 60 17557696164592383567
23552423 10 18261959535676677054
24536 1 18113895017549845449
29004967 10 18335991925469856690
369184 2 16153421766258382080
5084963 1 17773596228967053192

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.65
1.43
0.98
0.82
0.18
-0.04
-0.03
-0.01
0.08
0.03
-0.57
-0.33
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.163

> <PUBCHEM_SHAPE_VOLUME>
97.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x90fed6d0>