[
  {
    "molid": "mol5482",
    "smiles": "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]",
        "std_free_energy": -8.425054550170898,
        "relative_population": 0.9941013583929332
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O",
        "std_free_energy": -1.6467394828796387,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.8397297859191895,
        "relative_population": 0.06781641991792675
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]",
        "std_free_energy": -8.458139419555664,
        "relative_population": 0.9300273375607757
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]",
        "std_free_energy": -1.6077220439910889,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.82000017166138,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.47,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]