[
  {
    "molid": "mol7419",
    "smiles": "CNc1nc(C)c(-c2ccccc2)c(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)c(-c2ccccc2)c(C)n1",
        "std_free_energy": -6.649351596832275,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)c(-c2ccccc2)c(C)n1",
        "std_free_energy": -1.955074429512024,
        "relative_population": 0.4741205483350197
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(C)c(-c2ccccc2)c(C)[nH+]1",
        "std_free_energy": -2.058684825897217,
        "relative_population": 0.5258794516649803
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]