[
  {
    "molid": "mol16229",
    "smiles": "Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)nccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)nccc2c1",
        "std_free_energy": -5.7841081619262695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)[nH+]ccc2c1",
        "std_free_energy": -5.740024089813232,
        "relative_population": 0.5819976007655904
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2[NH2+]c1cc(F)c2c(N)nccc2c1",
        "std_free_energy": -3.4198901653289795,
        "relative_population": 0.05718733174358847
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c([NH3+])nccc2c1",
        "std_free_energy": -5.261923313140869,
        "relative_population": 0.36081506749082126
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]