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227
  -OEChem-03112022453D

17 17  0     0  0  0  0  0  0999 V2000
    2.2221    1.4068   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -0.6411    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -2.2235   -0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    0.2091    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -0.9981   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    1.4081    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -1.0059   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    1.4001    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    0.1931    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    0.2514    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    2.3640    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -1.9393   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    2.3332    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    0.1870    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.2475   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -3.0881   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    1.4275   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.5
2 -0.57
3 -0.9
4 0.09
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 10 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000000E300000001

> <PUBCHEM_MMFF94_ENERGY>
39.829

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410575080394745233
16945 1 18338238137562744637
18185500 45 17976820114148510606
20871998 184 17985552388199303358
21040471 1 18412824698348979512
23552423 10 18335422335402303374
241688 4 17185599014001974475
2748010 2 18410856607011121437
29004967 10 15647048287308590836
369184 2 18413102879165038409
5084963 1 18202283576190699840

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.21
1.84
0.63
0.57
0.42
0
-0.52
-0.07
-0.02
0.1
0.04
-0.03
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.963

> <PUBCHEM_SHAPE_VOLUME>
106

> <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:0xa50c8708>