[
  {
    "molid": "mol10046",
    "smiles": "O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O",
        "std_free_energy": -2.6856021881103516,
        "relative_population": 0.9987040006051333
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1[nH+]c2c(=O)nc[nH]c2[nH]c1=O",
        "std_free_energy": 11.67239761352539,
        "relative_population": 0.3938369255060468
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)c1nc2c(=O)[nH+]c[nH]c2[nH]c1=O",
        "std_free_energy": 11.250808715820312,
        "relative_population": 0.6003578095197897
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc2c(=O)nc[n-]c2[nH]c1=O",
        "std_free_energy": -4.700201034545898,
        "relative_population": 0.5433449720364523
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1nc2c(=O)nc[nH]c2[n-]c1=O",
        "std_free_energy": -4.5258660316467285,
        "relative_population": 0.4564181673371783
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1nc2c(=O)nc[n-]c2[n-]c1=O",
        "std_free_energy": 2.9088382720947266,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1nc2c(=O)nc[nH]c2[nH]c1=O",
        "std_free_energy": -10.206907272338867,
        "relative_population": 0.9871880326236185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.05,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.69,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]