[
  {
    "molid": "mol4768",
    "smiles": "Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C",
        "std_free_energy": -5.191435813903809,
        "relative_population": 0.999997483222012
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)[nH+]c(O)nc-2n(CCO)c1C",
        "std_free_energy": 4.879229545593262,
        "relative_population": 0.48082392714275074
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(=O)nc(O)nc-2n(CCO)c1C",
        "std_free_energy": 5.371612548828125,
        "relative_population": 0.2938643140645627
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)nc(O)[nH+]c-2n(CCO)c1C",
        "std_free_energy": 5.6372456550598145,
        "relative_population": 0.22531175879268667
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)nc([O-])nc-2n(CCO)c1C",
        "std_free_energy": -4.847039222717285,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2c(=O)nc([O-])nc-2n(CC[O-])c1C",
        "std_free_energy": 9.125823974609375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]