[
  {
    "molid": "mol20113",
    "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1",
        "std_free_energy": 2.4052345752716064,
        "relative_population": 0.18004845147269732
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2[O-])c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1",
        "std_free_energy": 1.7949457168579102,
        "relative_population": 0.3314625553131405
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@H](O)c1ccc([O-])c(NS(C)(=O)=O)c1",
        "std_free_energy": 1.5462449789047241,
        "relative_population": 0.42505373060413465
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2[O-])c1)[NH2+]C[C@H](O)c1ccc([O-])c(NS(C)(=O)=O)c1",
        "std_free_energy": 3.451308250427246,
        "relative_population": 0.06325361716562976
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2[O-])c1)NC[C@H](O)c1ccc([O-])c(NS(C)(=O)=O)c1",
        "std_free_energy": 10.494621276855469,
        "relative_population": 0.5790125546888673
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2[O-])c1)NC[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1",
        "std_free_energy": 11.584132194519043,
        "relative_population": 0.19476880564149396
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1",
        "std_free_energy": 11.434443473815918,
        "relative_population": 0.22621863966963868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.22,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]