[
  {
    "molid": "mol6790",
    "smiles": "Cc1c(N)c(=O)n(-c2ccccc2)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N)c(=O)n(-c2ccccc2)n1C",
        "std_free_energy": -6.893625736236572,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c([NH3+])c(=O)n(-c2ccccc2)n1C",
        "std_free_energy": 2.141545534133911,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c([NH3+])c(=[OH+])n(-c2ccccc2)n1C",
        "std_free_energy": 19.061552047729492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]