[
  {
    "molid": "mol5247",
    "smiles": "N[C@@H](Cc1cccnc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1cccnc1)C(=O)[O-]",
        "std_free_energy": -12.650617599487305,
        "relative_population": 0.9884942539473354
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]",
        "std_free_energy": -7.991481781005859,
        "relative_population": 0.9929548902136223
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)O",
        "std_free_energy": 3.2015676498413086,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cccnc1)C(=O)[O-]",
        "std_free_energy": -6.554208755493164,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]