[
  {
    "molid": "mol9363",
    "smiles": "Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O",
        "std_free_energy": -1.9453150033950806,
        "relative_population": 0.9642611002716666
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O",
        "std_free_energy": -9.764822006225586,
        "relative_population": 0.9883746346841101
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Nc1c(C(=O)[O-])[n-]c(=O)[nH]c1=O",
        "std_free_energy": -3.3865928649902344,
        "relative_population": 0.970669639281254
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]