[
  {
    "molid": "mol8054",
    "smiles": "CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1",
        "std_free_energy": -7.638227939605713,
        "relative_population": 0.9999556042698432
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)Nc2nc([NH3+])nc(O)c2N=C1c1ccccc1",
        "std_free_energy": 1.3390841484069824,
        "relative_population": 0.29397215629288304
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)[NH2+]c2nc(N)nc(O)c2N=C1c1ccccc1",
        "std_free_energy": 1.277182698249817,
        "relative_population": 0.31274448225580986
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CC1(C)Nc2nc(N)[nH+]c(O)c2N=C1c1ccccc1",
        "std_free_energy": 1.9581964015960693,
        "relative_population": 0.15828113750873293
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "CC1(C)Nc2[nH+]c(N)nc(O)c2N=C1c1ccccc1",
        "std_free_energy": 1.6903764009475708,
        "relative_population": 0.206891148815921
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)Nc2nc(N)nc([O-])c2N=C1c1ccccc1",
        "std_free_energy": 0.5619722604751587,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]