[
  {
    "molid": "mol12583",
    "smiles": "Cn1cnc(C(=O)O)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(C(=O)O)c1C(=O)O",
        "std_free_energy": -3.4974684715270996,
        "relative_population": 0.9999740978034481
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(C(=O)O)c1C(=O)O",
        "std_free_energy": 14.032115936279297,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1cnc(C(=O)O)c1C(=O)[O-]",
        "std_free_energy": -8.920585632324219,
        "relative_population": 0.3993774434514222
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1cnc(C(=O)[O-])c1C(=O)O",
        "std_free_energy": -9.328435897827148,
        "relative_population": 0.6004967376630234
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1cnc(C(=O)[O-])c1C(=O)[O-]",
        "std_free_energy": -5.668638229370117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]