[
  {
    "molid": "mol4134",
    "smiles": "Nc1nc(O)c(N)c(O)n1",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Nc1nc(O)c(N)c(O)n1",
        "std_free_energy": -6.29402494430542,
        "relative_population": 0.9998871241461796
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c(O)nc([NH3+])nc1O",
        "std_free_energy": 1.4027303457260132,
        "relative_population": 0.5724976388592654
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(O)c(N)c(O)[nH+]1",
        "std_free_energy": 2.478261709213257,
        "relative_population": 0.19528836237809427
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1nc(O)c([NH3+])c(O)n1",
        "std_free_energy": 2.3073410987854004,
        "relative_population": 0.23168944089747118
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])c(N)c(O)n1",
        "std_free_energy": -1.6139559745788574,
        "relative_population": 0.9999410628093109
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]