[
  {
    "molid": "mol5246",
    "smiles": "N[C@@H](Cc1ccccn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccccn1)C(=O)[O-]",
        "std_free_energy": -13.155802726745605,
        "relative_population": 0.9797536604530539
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1cccc[nH+]1)C(=O)[O-]",
        "std_free_energy": -6.840461254119873,
        "relative_population": 0.9741449169442633
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1cccc[nH+]1)C(=O)O",
        "std_free_energy": 4.798494338989258,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccn1)C(=O)[O-]",
        "std_free_energy": -6.616757869720459,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]