[
  {
    "molid": "mol561",
    "smiles": "Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1",
        "std_free_energy": -3.1932108402252197,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)NC(=O)N2CCC([NH+]3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1",
        "std_free_energy": -6.407833576202393,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(S(=O)(=O)NC(=[OH+])N2CCC([NH+]3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1",
        "std_free_energy": 14.965675354003906,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1",
        "std_free_energy": -5.435924530029297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]