[
  {
    "molid": "mol20702",
    "smiles": "C/C1=C/C=C\\C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1",
        "std_free_energy": -2.938784122467041,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/C[NH+]2CCCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1",
        "std_free_energy": -7.716651439666748,
        "relative_population": 0.9393259219978698
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCCC2)Cc2[nH+]c(cs2)CCCCC(=O)O[C@@H](C)C1",
        "std_free_energy": -4.977005481719971,
        "relative_population": 0.060674078002130094
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]