[
  {
    "molid": "mol10050",
    "smiles": "O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O",
        "std_free_energy": -0.46974486112594604,
        "relative_population": 0.9988501981117653
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1nc2[nH]c(=O)[nH]c(=O)c2[n-]c1=O",
        "std_free_energy": -4.649471759796143,
        "relative_population": 0.2409891943235741
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([O-])c1nc2[nH]c(=O)[n-]c(=O)c2[nH]c1=O",
        "std_free_energy": -3.8637096881866455,
        "relative_population": 0.10983618450856289
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=C([O-])c1nc2[n-]c(=O)[nH]c(=O)c2[nH]c1=O",
        "std_free_energy": -5.640183925628662,
        "relative_population": 0.649020472886579
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])c1nc2[n-]c(=O)[n-]c(=O)c2[n-]c1=O",
        "std_free_energy": 1.8349905014038086,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1nc2[n-]c(=O)[n-]c(=O)c2[nH]c1=O",
        "std_free_energy": 1.824259877204895,
        "relative_population": 0.35313148224348195
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([O-])c1nc2[nH]c(=O)[n-]c(=O)c2[n-]c1=O",
        "std_free_energy": 2.25935435295105,
        "relative_population": 0.22854793803211906
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C(O)c1nc2[n-]c(=O)[n-]c(=O)c2[n-]c1=O",
        "std_free_energy": 3.4068191051483154,
        "relative_population": 0.07255038097950016
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=C([O-])c1nc2[n-]c(=O)[nH]c(=O)c2[n-]c1=O",
        "std_free_energy": 1.8453259468078613,
        "relative_population": 0.3457701987448989
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O",
        "std_free_energy": -9.224772453308105,
        "relative_population": 0.9667307363486869
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.63,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]