[
  {
    "molid": "mol29353",
    "smiles": "NC(Cc1ccccc1CI)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1ccccc1CI)C(=O)[O-]",
        "std_free_energy": -11.532722473144531,
        "relative_population": 0.9999443679378759
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccccc1CI)C(=O)O",
        "std_free_energy": -2.2536423206329346,
        "relative_population": 0.9997085220669373
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1ccccc1CI)C(=O)[O-]",
        "std_free_energy": -6.456957817077637,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]