[
  {
    "molid": "mol17302",
    "smiles": "O=C1C(NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCCC2)cc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCCC2)cc1F",
        "std_free_energy": -4.919986248016357,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2cc[nH+]c2CN2CCCC2)cc1F",
        "std_free_energy": -6.38647985458374,
        "relative_population": 0.23521757404992968
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2C[NH+]2CCCC2)cc1F",
        "std_free_energy": -7.553400993347168,
        "relative_population": 0.7555395060400669
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]