[
  {
    "molid": "mol18767",
    "smiles": "Cc1cnc(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1",
        "std_free_energy": -7.020776748657227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1",
        "std_free_energy": -1.6439073085784912,
        "relative_population": 0.08014405635208412
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]C[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1",
        "std_free_energy": -3.1586058139801025,
        "relative_population": 0.36449915206584643
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]c[nH+]c2c1",
        "std_free_energy": -3.5796923637390137,
        "relative_population": 0.5553567915820695
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]