[
  {
    "molid": "mol5117",
    "smiles": "Cc1cnc2c(c1)cc(C)c1cc(C)cnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(c1)cc(C)c1cc(C)cnc12",
        "std_free_energy": -5.750836372375488,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(c1)cc(C)c1cc(C)cnc12",
        "std_free_energy": -2.7177648544311523,
        "relative_population": 0.506678541646541
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2c(c1)cc(C)c1cc(C)c[nH+]c12",
        "std_free_energy": -2.691049098968506,
        "relative_population": 0.49332145835345886
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]