[
  {
    "molid": "mol4775",
    "smiles": "Cc1nc2c(=O)nc(O)nc-2n(C)c1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)nc(O)nc-2n(C)c1C",
        "std_free_energy": -4.911393165588379,
        "relative_population": 0.9999858942688354
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)[nH+]c(O)nc-2n(C)c1C",
        "std_free_energy": 5.215724468231201,
        "relative_population": 0.24711681811625977
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(=O)nc(O)nc-2n(C)c1C",
        "std_free_energy": 4.986425876617432,
        "relative_population": 0.3108031533252857
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)nc(O)[nH+]c-2n(C)c1C",
        "std_free_energy": 4.634094715118408,
        "relative_population": 0.4420800285584544
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)nc([O-])nc-2n(C)c1C",
        "std_free_energy": -4.991401672363281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.863333333,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]