[
  {
    "molid": "mol25432",
    "smiles": "N[C@@H](Cc1c[nH]c(F)n1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c(F)n1)C(=O)[O-]",
        "std_free_energy": -12.229114532470703,
        "relative_population": 0.9652974537400472
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c(F)[nH+]1)C(=O)[O-]",
        "std_free_energy": -6.126428127288818,
        "relative_population": 0.9777122439090198
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c(F)[nH+]1)C(=O)O",
        "std_free_energy": 6.02618932723999,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1c[n-]c(F)n1)C(=O)[O-]",
        "std_free_energy": 5.415040493011475,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1c[nH]c(F)n1)C(=O)[O-]",
        "std_free_energy": -7.233035564422607,
        "relative_population": 0.9999853804187504
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.55,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]