[
  {
    "molid": "mol8541",
    "smiles": "N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-]",
        "std_free_energy": -12.049235343933105,
        "relative_population": 0.8485568184964655
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]",
        "std_free_energy": -10.32548999786377,
        "relative_population": 0.1513797680773502
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]",
        "std_free_energy": -10.886072158813477,
        "relative_population": 0.9995031670127661
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)O",
        "std_free_energy": 0.5010696649551392,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-]",
        "std_free_energy": -6.793548583984375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]