[
  {
    "molid": "mol17510",
    "smiles": "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O",
        "std_free_energy": -5.041680812835693,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]ccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O",
        "std_free_energy": -6.527005195617676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]