[
  {
    "molid": "mol8241",
    "smiles": "CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1",
        "std_free_energy": -7.259571552276611,
        "relative_population": 0.9999959068108708
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(O)c2[nH]c(C)[nH+]c2n1",
        "std_free_energy": 1.8471076488494873,
        "relative_population": 0.4831231201951343
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2nc(C)[nH]c2c(O)[nH+]1",
        "std_free_energy": 2.8669164180755615,
        "relative_population": 0.1742450704568725
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(O)c2[nH]c(C)nc2[nH+]1",
        "std_free_energy": 2.1907432079315186,
        "relative_population": 0.34262479946183977
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1nc([O-])c2[nH]c(C)nc2n1",
        "std_free_energy": -1.2323530912399292,
        "relative_population": 0.7451483718702636
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)Nc1nc(O)c2[n-]c(C)nc2n1",
        "std_free_energy": -0.15945126116275787,
        "relative_population": 0.2548516281297364
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]