[
  {
    "molid": "mol14451",
    "smiles": "Cc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([C@@H](N)CO)c([O-])c([C@@H]([NH3+])CO)c1",
        "std_free_energy": -2.0846316814422607,
        "relative_population": 0.38503661707277814
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1",
        "std_free_energy": -2.552855968475342,
        "relative_population": 0.614963382927222
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([C@@H](N)CO)c(O)c([C@@H]([NH3+])CO)c1",
        "std_free_energy": -8.737151145935059,
        "relative_population": 0.9660380948684546
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc([C@@H]([NH3+])CO)c(O)c([C@@H]([NH3+])CO)c1",
        "std_free_energy": -8.670536994934082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]