[
  {
    "molid": "mol20937",
    "smiles": "CCN(CC)Cc1c(O)cc(F)c(Nc2ccnc3cc(Cl)ccc23)c1F",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)Cc1c(O)cc(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F",
        "std_free_energy": -7.484814167022705,
        "relative_population": 0.24581408291912923
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1c(O)cc(F)c(Nc2ccnc3cc(Cl)ccc23)c1F",
        "std_free_energy": -8.267581939697266,
        "relative_population": 0.5377228412116866
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)Cc1c(O)cc(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F",
        "std_free_energy": -7.104409217834473,
        "relative_population": 0.16803470585224037
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1c(O)cc(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F",
        "std_free_energy": -7.508312225341797,
        "relative_population": 0.8938879088199079
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1c(O)cc(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F",
        "std_free_energy": -5.37711238861084,
        "relative_population": 0.10609984120326982
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]