[
  {
    "molid": "mol5115",
    "smiles": "Cc1cnc2c(c1)c(C)c(C)c1cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(c1)c(C)c(C)c1cccnc12",
        "std_free_energy": -5.728641033172607,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2c(c1)c(C)c(C)c1ccc[nH+]c12",
        "std_free_energy": -2.8522675037384033,
        "relative_population": 0.5238565717887339
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(c1)c(C)c(C)c1cccnc12",
        "std_free_energy": -2.7567687034606934,
        "relative_population": 0.4761434282112662
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.3400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.34000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]