[
  {
    "molid": "mol7634",
    "smiles": "CC(C)Nc1nc(O)nc(NC(C)C)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)Nc1nc(O)nc(NC(C)C)n1",
        "std_free_energy": -6.678989887237549,
        "relative_population": 0.9999857580341805
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(O)nc(NC(C)C)[nH+]1",
        "std_free_energy": -0.049116529524326324,
        "relative_population": 0.19240267766383357
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(O)[nH+]c(NC(C)C)n1",
        "std_free_energy": 0.08929970860481262,
        "relative_population": 0.16753197309148227
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(O)nc([NH2+]C(C)C)n1",
        "std_free_energy": -1.250982642173767,
        "relative_population": 0.6399925706685156
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Nc1nc([O-])nc(NC(C)C)n1",
        "std_free_energy": 1.6336804628372192,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]