[
  {
    "molid": "mol8238",
    "smiles": "CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C",
        "std_free_energy": -7.13411808013916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1[nH+]c2nc(C)[nH]c2c(=O)n1C",
        "std_free_energy": 2.2591285705566406,
        "relative_population": 0.49236607272721195
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2[nH+]c(C)[nH]c2c(=O)n1C",
        "std_free_energy": 2.228590488433838,
        "relative_population": 0.5076339272727881
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1nc2nc(C)[n-]c2c(=O)n1C",
        "std_free_energy": 0.8585472106933594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]