[
  {
    "molid": "mol25776",
    "smiles": "CC(C)Oc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Oc1nc(N)nc(N)n1",
        "std_free_energy": -7.192107200622559,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)nc([NH3+])n1",
        "std_free_energy": 0.39261484146118164,
        "relative_population": 0.35298631138932857
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)[nH+]c(N)n1",
        "std_free_energy": 0.20668545365333557,
        "relative_population": 0.42511455171563095
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)nc(N)[nH+]1",
        "std_free_energy": 0.8568211793899536,
        "relative_population": 0.22189913689504046
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]