[
  {
    "molid": "mol25846",
    "smiles": "CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1",
        "std_free_energy": -6.380601406097412,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(NC2CC2)[nH+]c(ON2C(=O)CCC2=O)n1",
        "std_free_energy": 1.9004838466644287,
        "relative_population": 0.10166478490404726
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(ON2C(=O)CCC2=O)nc(NC2CC2)[nH+]1",
        "std_free_energy": 1.6658294200897217,
        "relative_population": 0.12855224597969775
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)[NH2+]c1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1",
        "std_free_energy": 0.5696088075637817,
        "relative_population": 0.38473547404148417
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Nc1nc([NH2+]C2CC2)nc(ON2C(=O)CCC2=O)n1",
        "std_free_energy": 1.0069230794906616,
        "relative_population": 0.24845003174021613
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)[nH+]1",
        "std_free_energy": 1.6884921789169312,
        "relative_population": 0.1256716617137187
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]