[
  {
    "molid": "mol14153",
    "smiles": "O=C(O)c1nc[nH]c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1nc[nH]c1C(=O)O",
        "std_free_energy": -3.5175940990448,
        "relative_population": 0.9999165747602462
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1[nH]c[nH+]c1C(=O)O",
        "std_free_energy": 12.728974342346191,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc[nH]c1C(=O)[O-]",
        "std_free_energy": -2.295776844024658,
        "relative_population": 0.15396244243730967
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(O)c1nc[n-]c1C(=O)[O-]",
        "std_free_energy": -3.480214834213257,
        "relative_population": 0.5032800036838146
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1nc[n-]c1C(=O)O",
        "std_free_energy": -3.0960915088653564,
        "relative_population": 0.34275755387887563
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1nc[n-]c1C(=O)[O-]",
        "std_free_energy": 1.296093463897705,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1nc[nH]c1C(=O)[O-]",
        "std_free_energy": -7.707387447357178,
        "relative_population": 0.28604269836619056
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1nc[nH]c1C(=O)O",
        "std_free_energy": -8.604188919067383,
        "relative_population": 0.7013047764516854
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.55000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 13.42,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.49,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.4899998,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.18000030517578,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]