[
  {
    "molid": "mol1617",
    "smiles": "CC#Cc1c(C)nc(O)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#Cc1c(C)nc(O)nc1C",
        "std_free_energy": -7.495417594909668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#Cc1c(C)nc(O)[nH+]c1C",
        "std_free_energy": 3.0889527797698975,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC#Cc1c(C)nc([O-])nc1C",
        "std_free_energy": 0.0107354074716568,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]