[
  {
    "molid": "mol12988",
    "smiles": "CCc1c(C)nn(C)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1c(C)nn(C)c1O",
        "std_free_energy": -6.725362300872803,
        "relative_population": 0.9999960896135472
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c(C)[nH+]n(C)c1O",
        "std_free_energy": 0.7260631918907166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]