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20395942
  -OEChem-10081923133D

14 13  0     0  0  0  0  0  0999 V2000
   -1.3288   -1.2559   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    0.4133    0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    0.3429   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.4634    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.0702    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.0334   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -1.0951    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -1.1042   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    1.4153    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    1.4940   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    1.7919    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    0.6234    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -0.2660   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    0.9112   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  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
M  END
> <PUBCHEM_COMPOUND_CID>
20395942

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
13 0.36
14 0.36
2 -0.73
3 -0.99
4 0.57
5 0.57
6 0.06
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor

> <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>
013737A600000002

> <PUBCHEM_MMFF94_ENERGY>
1.5458

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222967962057829763
14390081 3 18272645753574722176
16714656 1 18336266756153447677
20096714 4 18336265635056103145
21040471 1 18338797793186611593
29004967 10 17060346240285465338
5460574 1 9295285045119049376

> <PUBCHEM_SHAPE_MULTIPOLES>
107.65
3.22
1.06
0.57
1.43
0.18
0
-0.73
0.01
-0.48
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
189.925

> <PUBCHEM_SHAPE_VOLUME>
70.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa41ceb08>