[
  {
    "molid": "mol5398",
    "smiles": "N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-]",
        "std_free_energy": -11.050699234008789,
        "relative_population": 0.9854760905727696
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-]",
        "std_free_energy": 0.9248245358467102,
        "relative_population": 0.057886754073214995
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O",
        "std_free_energy": 0.9677379727363586,
        "relative_population": 0.05545518122595214
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)O",
        "std_free_energy": -1.8041462898254395,
        "relative_population": 0.8866580647008329
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-]",
        "std_free_energy": -7.266157150268555,
        "relative_population": 0.9990422815674198
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1nc(I)[n-]c1I)C(=O)[O-]",
        "std_free_energy": 0.43406784534454346,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.72000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.76,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]