[
  {
    "molid": "mol3989",
    "smiles": "CC(C)Cc1cnc(CC(C)C)c(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Cc1cnc(CC(C)C)c(O)n1",
        "std_free_energy": -12.97778034210205,
        "relative_population": 0.9999999945716598
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Cc1c[nH+]c(CC(C)C)c(O)n1",
        "std_free_energy": -0.31066471338272095,
        "relative_population": 0.7669446978459229
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Cc1cnc(CC(C)C)c(O)[nH+]1",
        "std_free_energy": 0.8804742097854614,
        "relative_population": 0.23305530215407716
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]