[
  {
    "molid": "mol4785",
    "smiles": "Cn1c(=O)cnc2cncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)cnc2cncnc21",
        "std_free_energy": -6.977224349975586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)cnc2cnc[nH+]c21",
        "std_free_energy": 5.808738708496094,
        "relative_population": 0.29840920394842035
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(=O)cnc2c[nH+]cnc21",
        "std_free_energy": 5.005776882171631,
        "relative_population": 0.6660918263972814
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.10000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]