[
  {
    "molid": "mol24290",
    "smiles": "CNC(CO)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+][C@H](CO)c1ccc(O)c([O-])c1",
        "std_free_energy": -3.896223306655884,
        "relative_population": 0.3943390737772621
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN[C@H](CO)c1ccc(O)c(O)c1",
        "std_free_energy": -3.4631800651550293,
        "relative_population": 0.25574168473352105
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH2+][C@H](CO)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.776714563369751,
        "relative_population": 0.34991924148921694
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+][C@H](CO)c1ccc(O)c(O)c1",
        "std_free_energy": -9.637472152709961,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN[C@H](CO)c1ccc(O)c([O-])c1",
        "std_free_energy": 3.865147352218628,
        "relative_population": 0.4226173084141405
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN[C@H](CO)c1ccc([O-])c(O)c1",
        "std_free_energy": 3.574014186859131,
        "relative_population": 0.5654377594700044
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]