[
  {
    "molid": "mol11020",
    "smiles": "O=C(O)c1nc(O)nc2c1CCCC2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1nc(O)nc2c1CCCC2",
        "std_free_energy": -3.919623374938965,
        "relative_population": 0.9862993286002677
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1nc(O)[nH+]c2c1CCCC2",
        "std_free_energy": 11.042557716369629,
        "relative_population": 0.14729145660986404
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)c1[nH+]c(O)nc2c1CCCC2",
        "std_free_energy": 9.286930084228516,
        "relative_population": 0.8523872599288758
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1nc(O)nc2c1CCCC2",
        "std_free_energy": -10.860118865966797,
        "relative_population": 0.9993007238178496
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc([O-])nc2c1CCCC2",
        "std_free_energy": 0.062404125928878784,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.38,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]