[
  {
    "molid": "mol29352",
    "smiles": "NC(Cc1ccc(Cl)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-]",
        "std_free_energy": -11.914642333984375,
        "relative_population": 0.9999732989931022
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)O",
        "std_free_energy": -2.235983371734619,
        "relative_population": 0.9999530437405285
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1ccc(Cl)cc1)C(=O)[O-]",
        "std_free_energy": -6.030545234680176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.96000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.07999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]