[
  {
    "molid": "mol7054",
    "smiles": "C#CCc1c(C)nc(N)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CCc1c(C)nc(N)nc1C",
        "std_free_energy": -6.875128269195557,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CCc1c(C)nc([NH3+])nc1C",
        "std_free_energy": -1.2228000164031982,
        "relative_population": 0.42281920660460826
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C#CCc1c(C)nc(N)[nH+]c1C",
        "std_free_energy": -1.534010887145996,
        "relative_population": 0.5771807933953916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]