[
  {
    "molid": "mol19784",
    "smiles": "O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(Nc1[nH+]oc2ccccc12)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": 4.668874740600586,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[OH+]=C(Nc1[nH+]oc2ccccc12)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": 20.493803024291992,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.7,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]