[
  {
    "molid": "mol7644",
    "smiles": "Cn1nc(N)c(C(=O)O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1nc(N)c(C(=O)O)n1",
        "std_free_energy": -3.9944653511047363,
        "relative_population": 0.9758593561190505
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nc(N)c(C(=O)O)[nH+]1",
        "std_free_energy": 8.071002960205078,
        "relative_population": 0.279062369806699
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc(C(=O)O)c(N)[nH+]1",
        "std_free_energy": 7.583002090454102,
        "relative_population": 0.4546083023742861
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cn1nc([NH3+])c(C(=O)O)n1",
        "std_free_energy": 8.123015403747559,
        "relative_population": 0.26491866675989095
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nc(N)c(C(=O)[O-])n1",
        "std_free_energy": -9.83629035949707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]