[
  {
    "molid": "mol25519",
    "smiles": "O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1",
        "std_free_energy": -10.951900482177734,
        "relative_population": 0.9990896137577981
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C([O-])C(O)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1",
        "std_free_energy": -7.041113376617432,
        "relative_population": 0.9972052681186693
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)C(O)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1",
        "std_free_energy": 3.5584499835968018,
        "relative_population": 0.8974343791483582
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C(O)C([OH2+])(c1c[nH]cn1)c1c[nH]c[nH+]1",
        "std_free_energy": 5.727489948272705,
        "relative_population": 0.10256533784190783
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C(O)(c1c[nH]cn1)c1c[nH]cn1",
        "std_free_energy": -10.555975914001465,
        "relative_population": 0.9999902333847724
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]