[
  {
    "molid": "mol495",
    "smiles": "Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1",
        "std_free_energy": -5.609065055847168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])nc(CCNC(=O)c2ccc(C#N)cc2)c1",
        "std_free_energy": -4.547860145568848,
        "relative_population": 0.19617662654674958
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)[nH+]c(CCNC(=O)c2ccc(C#N)cc2)c1",
        "std_free_energy": -5.958224296569824,
        "relative_population": 0.8038233734532504
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]