[
  {
    "molid": "mol16278",
    "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O",
        "std_free_energy": -1.187952995300293,
        "relative_population": 0.7943504704322913
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c2csc([NH3+])n2)C(=O)N1S(=O)(=O)O",
        "std_free_energy": 0.709832489490509,
        "relative_population": 0.11907330092035784
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C[C@H]1[C@H](NC(=O)/C(=[NH+]\\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O",
        "std_free_energy": 7.648554801940918,
        "relative_population": 0.1977979715485712
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc([NH3+])n2)C(=O)N1S(=O)(=O)O",
        "std_free_energy": 7.067767143249512,
        "relative_population": 0.3535531482757755
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc(N)[nH+]2)C(=O)N1S(=O)(=O)O",
        "std_free_energy": 6.84648323059082,
        "relative_population": 0.44112034766789643
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]