[
  {
    "molid": "mol8236",
    "smiles": "Cc1nc2c(O)nc(O)nc2nc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc2c(O)nc(O)nc2nc1O",
        "std_free_energy": -5.611236572265625,
        "relative_population": 0.9999764730627198
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1nc2c([O-])nc(O)nc2nc1O",
        "std_free_energy": -3.7442405223846436,
        "relative_population": 0.3149225519293765
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Cc1nc2c(O)nc([O-])nc2nc1O",
        "std_free_energy": -4.1033406257629395,
        "relative_population": 0.45098173738642305
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "Cc1nc2c(O)nc(O)nc2nc1[O-]",
        "std_free_energy": -3.4455461502075195,
        "relative_population": 0.2336051669558771
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2c([O-])nc(O)nc2nc1[O-]",
        "std_free_energy": 5.050473213195801,
        "relative_population": 0.26677960588393457
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1[nH+]c2c([O-])nc([O-])nc2nc1[O-]",
        "std_free_energy": 5.318178653717041,
        "relative_population": 0.20412191357016288
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1nc2c(O)nc([O-])nc2nc1[O-]",
        "std_free_energy": 5.171463966369629,
        "relative_population": 0.23637797627592128
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Cc1nc2c([O-])nc([O-])nc2nc1O",
        "std_free_energy": 4.957677841186523,
        "relative_population": 0.2927205042699813
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.09,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]