[
  {
    "molid": "mol32163",
    "smiles": "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -6.694579601287842,
        "relative_population": 0.7113680030370686
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -5.718764305114746,
        "relative_population": 0.2681038981033556
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -5.884531497955322,
        "relative_population": 0.126204624726068
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -7.214183330535889,
        "relative_population": 0.47701905039369064
      },
      {
        "id": "-1_10",
        "charge": -1,
        "smiles": "C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -7.003579139709473,
        "relative_population": 0.38643057891917193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.435,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]