[
  {
    "molid": "mol9732",
    "smiles": "O=C(O)CNc1cc[nH]c(=O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+]c1cc[nH]c(=O)n1",
        "std_free_energy": -7.525136947631836,
        "relative_population": 0.6969623477168563
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])CNc1cc[nH]c(=O)[nH+]1",
        "std_free_energy": -6.568933010101318,
        "relative_population": 0.2678768744577965
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CNc1cc[nH]c(=O)n1",
        "std_free_energy": -10.640609741210938,
        "relative_population": 0.9999455945252295
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CNc1cc[n-]c(=O)n1",
        "std_free_energy": 0.4585385322570801,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]