[
  {
    "molid": "mol24532",
    "smiles": "CC1C[N+]2(O)CCN1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1C[N+]2([O-])CCN1CC2",
        "std_free_energy": -7.89461612701416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1C[N+]2([O-])CC[NH+]1CC2",
        "std_free_energy": -2.7248244285583496,
        "relative_population": 0.3777691832740883
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1C[N+]2(O)CCN1CC2",
        "std_free_energy": -3.2238521575927734,
        "relative_population": 0.6222308167259117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]