[
  {
    "molid": "mol4803",
    "smiles": "CN(C)c1nc(O)c2nccnc2n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CN(C)c1nc(O)c2nccnc2n1",
        "std_free_energy": -7.936513900756836,
        "relative_population": 0.999827598741715
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc2nccnc2c(O)[nH+]1",
        "std_free_energy": 1.1778655052185059,
        "relative_population": 0.05209098156586429
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1nc(O)c2[nH+]ccnc2n1",
        "std_free_energy": 1.0533182621002197,
        "relative_population": 0.059000096432318135
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(O)c2nccnc2n1",
        "std_free_energy": -1.4031535387039185,
        "relative_population": 0.6881527813214667
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CN(C)c1nc(O)c2ncc[nH+]c2n1",
        "std_free_energy": 0.3279791474342346,
        "relative_population": 0.12186065173291838
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CN(C)c1nc(O)c2nccnc2[nH+]1",
        "std_free_energy": 0.7633681297302246,
        "relative_population": 0.07884541873609717
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc([O-])c2nccnc2n1",
        "std_free_energy": -2.3717684745788574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]