[
  {
    "molid": "mol7841",
    "smiles": "Cc1nc(N)nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc2ccccc12",
        "std_free_energy": -7.152182579040527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c2ccccc12",
        "std_free_energy": -1.597793698310852,
        "relative_population": 0.2746971234160917
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc2ccccc12",
        "std_free_energy": -1.6659067869186401,
        "relative_population": 0.29405952414539177
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc2ccccc12",
        "std_free_energy": -2.048797130584717,
        "relative_population": 0.43124335243851647
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]