[
  {
    "molid": "mol25749",
    "smiles": "CNC1=CCN(C)C(O)=N1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNC1=CCN(C)C(O)=N1",
        "std_free_energy": -5.466236591339111,
        "relative_population": 0.9999837688496381
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]C1=CCN(C)C(O)=N1",
        "std_free_energy": -2.608111619949341,
        "relative_population": 0.3220143609632558
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC1=CCN(C)C(O)=[NH+]1",
        "std_free_energy": -3.3526415824890137,
        "relative_population": 0.6779856390367442
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]