[
  {
    "molid": "mol9263",
    "smiles": "O=c1[nH]cc(F)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]cc(F)c(=O)[nH]1",
        "std_free_energy": -4.87441873550415,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c(=O)c(F)c[nH]1",
        "std_free_energy": -2.963536262512207,
        "relative_population": 0.3186073435801164
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]cc(F)c(=O)[nH]1",
        "std_free_energy": -3.7237155437469482,
        "relative_population": 0.6813926564198836
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]cc(F)c(=O)[n-]1",
        "std_free_energy": 4.225582122802734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.84000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.9300003051758,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]