[
  {
    "molid": "mol8309",
    "smiles": "Cn1cnc2ncnc(O)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2ncnc(O)c21",
        "std_free_energy": -7.147904872894287,
        "relative_population": 0.9999992430247109
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc2nc[nH+]c(O)c21",
        "std_free_energy": 5.330755233764648,
        "relative_population": 0.14776343504204173
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2ncnc(O)c21",
        "std_free_energy": 4.212486743927002,
        "relative_population": 0.4520899086076575
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc2[nH+]cnc(O)c21",
        "std_free_energy": 4.334571838378906,
        "relative_population": 0.40013259450801686
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc2ncnc([O-])c21",
        "std_free_energy": -2.7345123291015625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]