[
  {
    "molid": "mol18768",
    "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1",
        "std_free_energy": -7.000214099884033,
        "relative_population": 0.99989497881001
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1",
        "std_free_energy": -1.4558335542678833,
        "relative_population": 0.8881557974084116
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1",
        "std_free_energy": 0.997768759727478,
        "relative_population": 0.07636655672534777
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]