[
  {
    "molid": "mol13760",
    "smiles": "Cc1nc2c(O)ccc(O)c2n1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc2c(O)ccc(O)c2n1C",
        "std_free_energy": -5.333901882171631,
        "relative_population": 0.9366460982195939
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(O)ccc(O)c2n1C",
        "std_free_energy": -5.599832534790039,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(O)ccc([O-])c2n1C",
        "std_free_energy": 2.481207847595215,
        "relative_population": 0.5234467644689378
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1nc2c([O-])ccc(O)c2n1C",
        "std_free_energy": 2.582301616668701,
        "relative_population": 0.47311645558897164
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.4699998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.46999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]