[
  {
    "molid": "mol5477",
    "smiles": "NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "std_free_energy": -11.816560745239258,
        "relative_population": 0.9999337574043825
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O",
        "std_free_energy": -3.747293472290039,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "std_free_energy": -7.99324893951416,
        "relative_population": 0.9999999353651494
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.03999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.14000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]