[
  {
    "molid": "mol7355",
    "smiles": "CC#Cc1c(C)nc(=N)n(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#Cc1c(C)nc(=N)n(C)c1C",
        "std_free_energy": -0.9501074552536011,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#Cc1c(C)[nH+]c(=N)n(C)c1C",
        "std_free_energy": -8.23010540008545,
        "relative_population": 0.31842905733923904
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC#Cc1c(C)nc(=[NH2+])n(C)c1C",
        "std_free_energy": -8.991106033325195,
        "relative_population": 0.681570942660761
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]