[
  {
    "molid": "mol7643",
    "smiles": "Cn1nc(N)c(C(N)=O)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nc(C(N)=O)c(N)[nH+]1",
        "std_free_energy": 3.161193370819092,
        "relative_population": 0.47090863699808505
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc(N)c(C(N)=O)[nH+]1",
        "std_free_energy": 3.577418804168701,
        "relative_population": 0.31057911424584994
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc([NH3+])c(C(N)=O)n1",
        "std_free_energy": 3.9290153980255127,
        "relative_population": 0.2185122487560649
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1[nH+]c(N)c(C(N)=O)[nH+]1",
        "std_free_energy": 14.784247398376465,
        "relative_population": 0.5143499963446642
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1nc(C(N)=O)c([NH3+])[nH+]1",
        "std_free_energy": 15.327324867248535,
        "relative_population": 0.29881554946045225
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1nc([NH3+])c(C(N)=O)[nH+]1",
        "std_free_energy": 15.796928405761719,
        "relative_population": 0.1868344541948836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]