[
  {
    "molid": "mol10159",
    "smiles": "Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O",
        "std_free_energy": -6.0224761962890625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(N)nc2[n-]c(=O)c(=O)[nH]c2c1=O",
        "std_free_energy": -2.93025279045105,
        "relative_population": 0.1525197794708466
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(N)nc2[nH]c(=O)c(=O)[n-]c2c1=O",
        "std_free_energy": -4.645226001739502,
        "relative_population": 0.8474802205291534
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(N)nc2[n-]c(=O)c(=O)[n-]c2c1=O",
        "std_free_energy": 5.52407169342041,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]