[
  {
    "molid": "mol2891",
    "smiles": "Cc1[nH]c2ccccc2c1C1CCN(Cc2ccc(CCC(=O)N=O)cc2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]c2ccccc2c1[C@H]1CCN(Cc2ccc(CCC(=O)N=O)cc2)C1",
        "std_free_energy": -4.081398010253906,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2ccccc2c1[C@H]1CC[NH+](Cc2ccc(CCC(=O)N=O)cc2)C1",
        "std_free_energy": -8.743967056274414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]