[
  {
    "molid": "mol38527",
    "smiles": "NC(Cc1ccc(O)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1ccc(O)c(I)c1)C(=O)[O-]",
        "std_free_energy": -10.706295013427734,
        "relative_population": 0.9998011295183854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccc(O)c(I)c1)C(=O)O",
        "std_free_energy": -2.3145129680633545,
        "relative_population": 0.9998471135869642
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        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1ccc([O-])c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.374864101409912,
        "relative_population": 0.5842789745938886
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@H](Cc1ccc(O)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.032190322875977,
        "relative_population": 0.4147619687733837
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]