[
  {
    "molid": "mol13164",
    "smiles": "CN1CCCC2CCN=C21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC[C@H]2CCN=C21",
        "std_free_energy": 1.2303001880645752,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCC[C@H]2CC[NH+]=C21",
        "std_free_energy": -10.623699188232422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]