[
  {
    "molid": "mol556",
    "smiles": "O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -3.156209945678711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -6.323814392089844,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=S(=O)(NC(=[OH+])N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccc(F)cc1",
        "std_free_energy": 15.876974105834961,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]S(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -5.7469000816345215,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]