[
  {
    "molid": "mol8071",
    "smiles": "CC(C)Oc1nc(N)nc2nc(O)c(O)nc12",
    "microspecies": [
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "CC(C)Oc1nc(N)nc2nc(O)c(O)nc12",
        "std_free_energy": -5.695783615112305,
        "relative_population": 0.9999692504369792
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)Oc1nc([NH3+])nc2nc(O)c(O)nc12",
        "std_free_energy": 7.099254131317139,
        "relative_population": 0.06012748342807115
      },
      {
        "id": "1_13",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)[nH+]c2nc(O)c(O)nc12",
        "std_free_energy": 5.692645072937012,
        "relative_population": 0.24544578562678324
      },
      {
        "id": "1_17",
        "charge": 1,
        "smiles": "CC(C)Oc1[nH+]c(N)nc2nc(O)c(O)nc12",
        "std_free_energy": 4.667954921722412,
        "relative_population": 0.6838689061542395
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)Oc1nc(N)nc2nc(O)c([O-])nc12",
        "std_free_energy": -4.056859970092773,
        "relative_population": 0.44383666155229085
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CC(C)Oc1nc(N)nc2nc([O-])c(O)nc12",
        "std_free_energy": -4.2824273109436035,
        "relative_population": 0.5561421662230775
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)Oc1nc(N)nc2nc([O-])c([O-])nc12",
        "std_free_energy": 7.802739143371582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]