[
  {
    "molid": "mol562",
    "smiles": "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl",
        "std_free_energy": -3.8332266807556152,
        "relative_population": 0.13683606351092908
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CC[NH2+]CC2)c1[O-])Nc1cccc(F)c1Cl",
        "std_free_energy": -5.67454195022583,
        "relative_population": 0.862727482600168
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CC[NH2+]CC2)c1O)Nc1cccc(F)c1Cl",
        "std_free_energy": -5.084943771362305,
        "relative_population": 0.9943534792291833
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1[O-])Nc1cccc(F)c1Cl",
        "std_free_energy": -1.682936191558838,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]