[
  {
    "molid": "mol9699",
    "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21",
        "std_free_energy": -5.165675163269043,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)[n-]c2[nH]c(=O)[nH]c(=O)c21",
        "std_free_energy": -5.430112361907959,
        "relative_population": 0.4600401433280165
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)[n-]c(=O)c21",
        "std_free_energy": -3.3133625984191895,
        "relative_population": 0.05539913557494243
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c2[n-]c(=O)[nH]c(=O)c21",
        "std_free_energy": -5.482041358947754,
        "relative_population": 0.48456072109704107
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c2[nH]c(=O)[n-]c(=O)c21",
        "std_free_energy": 4.743167400360107,
        "relative_population": 0.28010980694129406
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cn1c(=O)[nH]c2[n-]c(=O)[n-]c(=O)c21",
        "std_free_energy": 4.666859149932861,
        "relative_population": 0.30232117461376845
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c2[n-]c(=O)[nH]c(=O)c21",
        "std_free_energy": 4.343899250030518,
        "relative_population": 0.4175690184449375
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]