[
  {
    "molid": "mol8056",
    "smiles": "CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C",
        "std_free_energy": -5.444870948791504,
        "relative_population": 0.9992413297734558
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Oc1nc([NH3+])nc2c1nc(O)c(=O)n2C",
        "std_free_energy": 7.8366193771362305,
        "relative_population": 0.05942357588120218
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)nc2c1[nH+]c(O)c(=O)n2C",
        "std_free_energy": 7.490334510803223,
        "relative_population": 0.08401336676297534
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Oc1[nH+]c(N)nc2c1nc(O)c(=O)n2C",
        "std_free_energy": 5.7874674797058105,
        "relative_population": 0.4612051456449189
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)[nH+]c2c1nc(O)c(=O)n2C",
        "std_free_energy": 5.942026138305664,
        "relative_population": 0.3951574475258547
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Oc1nc(N)nc2c1nc([O-])c(=O)n2C",
        "std_free_energy": -5.420710563659668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]