[
  {
    "molid": "mol29901",
    "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O",
        "std_free_energy": -3.3163208961486816,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O",
        "std_free_energy": -8.303046226501465,
        "relative_population": 0.9113277587659174
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1c(=O)cc([NH+]2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O",
        "std_free_energy": -5.809899806976318,
        "relative_population": 0.07532078998645864
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]