[
  {
    "molid": "mol4941",
    "smiles": "Cc1ncc2cnn(C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2cnn(C)c2n1",
        "std_free_energy": -7.852292537689209,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(cnn2C)c[nH+]1",
        "std_free_energy": 0.029928632080554962,
        "relative_population": 0.5445589489951875
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc2cnn(C)c2[nH+]1",
        "std_free_energy": 0.5058919787406921,
        "relative_population": 0.3383269895286372
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc2c[nH+]n(C)c2n1",
        "std_free_energy": 1.5667564868927002,
        "relative_population": 0.11711406147617527
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]