[
  {
    "molid": "mol10117",
    "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21",
        "std_free_energy": -4.878838539123535,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c(=O)c2[n-]c(=O)cnc21",
        "std_free_energy": -4.7298455238342285,
        "relative_population": 0.8803395792737092
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)[n-]c(=O)c2[nH]c(=O)cnc21",
        "std_free_energy": -2.7341957092285156,
        "relative_population": 0.11966042072629082
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c(=O)c2[n-]c(=O)cnc21",
        "std_free_energy": 5.09190559387207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]