[
  {
    "molid": "mol5112",
    "smiles": "Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12",
        "std_free_energy": -5.540177345275879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2c(c1)c(C)c(C)c1cc(C)c[nH+]c12",
        "std_free_energy": -2.9546375274658203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]