[
  {
    "molid": "mol3981",
    "smiles": "CNc1nccnc1C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nccnc1C(N)=O",
        "std_free_energy": -9.328595161437988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc[nH+]c1C(N)=O",
        "std_free_energy": 1.515665888786316,
        "relative_population": 0.22041170020032466
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nccnc1C(N)=O",
        "std_free_energy": 0.6111481785774231,
        "relative_population": 0.5445800092158939
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]ccnc1C(N)=O",
        "std_free_energy": 1.4515422582626343,
        "relative_population": 0.23500829058378145
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]