[
  {
    "molid": "mol8044",
    "smiles": "CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12",
        "std_free_energy": -4.11703634262085,
        "relative_population": 0.9998633497066669
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Oc1nc([NH3+])nc2nc(O)c(C#N)nc12",
        "std_free_energy": 9.668720245361328,
        "relative_population": 0.18828124811125738
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)[nH+]c2nc(O)c(C#N)nc12",
        "std_free_energy": 9.66897201538086,
        "relative_population": 0.1882338505046416
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CC(C)Oc1[nH+]c(N)nc2nc(O)c(C#N)nc12",
        "std_free_energy": 8.585738182067871,
        "relative_population": 0.5560837480078791
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Oc1nc(N)nc2nc([O-])c(C#N)nc12",
        "std_free_energy": -6.26070499420166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]