[
  {
    "molid": "mol8301",
    "smiles": "CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1",
        "std_free_energy": -7.082049369812012,
        "relative_population": 0.999998287074987
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)Nc1nc2nc(CC)[nH]c2c(O)[nH+]1",
        "std_free_energy": 3.267209768295288,
        "relative_population": 0.13650551450616275
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2[nH+]1",
        "std_free_energy": 2.1694676876068115,
        "relative_population": 0.4091603339652032
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCC(=O)Nc1nc(O)c2[nH]c(CC)[nH+]c2n1",
        "std_free_energy": 2.064748764038086,
        "relative_population": 0.45433100458579273
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC(=O)Nc1nc([O-])c2[nH]c(CC)nc2n1",
        "std_free_energy": -1.1666572093963623,
        "relative_population": 0.687441302882212
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC(=O)Nc1nc(O)c2[n-]c(CC)nc2n1",
        "std_free_energy": -0.37847304344177246,
        "relative_population": 0.312558697117788
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]