[
  {
    "molid": "mol18490",
    "smiles": "O=C(O)Cn1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])Cn1cc[nH+]c1",
        "std_free_energy": -10.810771942138672,
        "relative_population": 0.9995071996253182
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cn1cc[nH+]c1",
        "std_free_energy": -1.1255121231079102,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cn1ccnc1",
        "std_free_energy": -9.816617965698242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]