[
  {
    "molid": "mol554",
    "smiles": "O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1",
        "std_free_energy": -2.6003453731536865,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NS(=O)(=O)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1",
        "std_free_energy": -5.76202392578125,
        "relative_population": 0.9814677883820777
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]S(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1",
        "std_free_energy": -6.167558193206787,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]