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123991
  -OEChem-03122000273D

11 10  0     0  0  0  0  0  0999 V2000
   -1.2549   -1.2013    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.1748   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.0336   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.0576   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    1.2226    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -1.2167    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -2.0285   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    1.2794    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    2.1661    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -1.2057    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123991

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.15
11 0.5
2 -0.57
3 -0.9
4 0.11
5 0.71
6 -0.3
7 0.4
8 0.4
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0001E45700000001

> <PUBCHEM_MMFF94_ENERGY>
12.5339

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222355534318496386
16714656 1 17762626092372314470
20096714 4 18410577253627085009
21015797 1 9222971264903413700
21040471 1 18338516343900830273
24536 1 18338220639670860356
29004967 10 17901392508550501827
5943 1 16747836585797588712

> <PUBCHEM_SHAPE_MULTIPOLES>
106.76
1.92
1.4
0.57
0.05
0.1
0
-0.14
0
-0.1
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
200.955

> <PUBCHEM_SHAPE_VOLUME>
66.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xac92c8c0>