[
  {
    "molid": "mol5400",
    "smiles": "N[C@@H](Cc1cnc(I)[nH]1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1cnc(I)[nH]1)C(=O)[O-]",
        "std_free_energy": -11.954421997070312,
        "relative_population": 0.9620012502282784
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)[O-]",
        "std_free_energy": -7.209105491638184,
        "relative_population": 0.9913094157017863
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)O",
        "std_free_energy": 4.285943984985352,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1cnc(I)[n-]1)C(=O)[O-]",
        "std_free_energy": 8.259305000305176,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cnc(I)[nH]1)C(=O)[O-]",
        "std_free_energy": -7.5033159255981445,
        "relative_population": 0.9999993966428711
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]