[
  {
    "molid": "mol26301",
    "smiles": "CC(C)c1nc2cnc(=O)nc-2n(C)c1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1nc2cnc(=O)nc-2n(C)c1C(C)C",
        "std_free_energy": -5.943511486053467,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1nc2cnc(=O)[nH+]c-2n(C)c1C(C)C",
        "std_free_energy": -1.5484838485717773,
        "relative_population": 0.4702023322214858
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)c1nc2c[nH+]c(=O)nc-2n(C)c1C(C)C",
        "std_free_energy": -0.7547523975372314,
        "relative_population": 0.2126040775399948
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)c1[nH+]c2cnc(=O)nc-2n(C)c1C(C)C",
        "std_free_energy": -1.0128403902053833,
        "relative_population": 0.27520592559610857
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]