[
  {
    "molid": "mol8206",
    "smiles": "CNc1ncnc2nc(O)cnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2nc(O)cnc12",
        "std_free_energy": -5.934834003448486,
        "relative_population": 0.995938722677348
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2nc(O)cnc12",
        "std_free_energy": 1.0674735307693481,
        "relative_population": 0.28311006809950534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2nc(O)cnc12",
        "std_free_energy": 0.9611948728561401,
        "relative_population": 0.3148556919791989
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc2nc(O)c[nH+]c12",
        "std_free_energy": 2.2277591228485107,
        "relative_population": 0.08872575102751062
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2nc(O)cnc12",
        "std_free_energy": 1.1860244274139404,
        "relative_population": 0.25146023321228284
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CNc1ncnc2[nH+]c(O)cnc12",
        "std_free_energy": 2.589627742767334,
        "relative_population": 0.06178629296894564
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1ncnc2nc([O-])cnc12",
        "std_free_energy": -3.9898481369018555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]