[
  {
    "molid": "mol4702",
    "smiles": "CC(=O)Nc1ncnc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ncnc2nccnc12",
        "std_free_energy": -7.825116157531738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ncnc2[nH+]ccnc12",
        "std_free_energy": 3.9805140495300293,
        "relative_population": 0.1917013852508401
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc[nH+]c2nccnc12",
        "std_free_energy": 3.5845329761505127,
        "relative_population": 0.28483781540807307
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1ncnc2ncc[nH+]c12",
        "std_free_energy": 4.048566818237305,
        "relative_population": 0.17908957639507972
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1[nH+]cnc2nccnc12",
        "std_free_energy": 3.394732713699341,
        "relative_population": 0.344371222946007
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]