[
  {
    "molid": "mol4725",
    "smiles": "Cc1cnc2c(C)nc(N)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(C)nc(N)nc2n1",
        "std_free_energy": -7.910340309143066,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(C)nc(N)nc2n1",
        "std_free_energy": -1.7472193241119385,
        "relative_population": 0.1444609046535248
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2c(C)[nH+]c(N)nc2n1",
        "std_free_energy": -2.1556992530822754,
        "relative_population": 0.21734562836390842
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2c(C)nc([NH3+])nc2n1",
        "std_free_energy": -2.298138380050659,
        "relative_population": 0.25061752466760945
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc2c(C)nc(N)nc2[nH+]1",
        "std_free_energy": -2.2084999084472656,
        "relative_population": 0.22912999339617715
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cnc2c(C)nc(N)[nH+]c2n1",
        "std_free_energy": -1.8396239280700684,
        "relative_population": 0.15844594891878014
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]