[
  {
    "molid": "mol13293",
    "smiles": "CCN(CC)Cc1c(O)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)Cc1c(O)cccc1Cl",
        "std_free_energy": -2.8479483127593994,
        "relative_population": 0.08321045813772657
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1c([O-])cccc1Cl",
        "std_free_energy": -5.247453212738037,
        "relative_population": 0.9167895418622733
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1c(O)cccc1Cl",
        "std_free_energy": -8.166754722595215,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]