[
  {
    "molid": "mol7275",
    "smiles": "N#Cc1cnc(N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cnc(N)nc1N",
        "std_free_energy": -7.4098639488220215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1cnc(N)[nH+]c1N",
        "std_free_energy": 0.7458562254905701,
        "relative_population": 0.12386697089202364
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1cnc([NH3+])nc1N",
        "std_free_energy": -0.0719485953450203,
        "relative_population": 0.2806232423610106
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1cnc(N)nc1[NH3+]",
        "std_free_energy": -0.5065792798995972,
        "relative_population": 0.4333924548437241
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1c[nH+]c(N)nc1N",
        "std_free_energy": 0.47674405574798584,
        "relative_population": 0.16211733190324165
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]