[
  {
    "molid": "mol2155",
    "smiles": "Oc1c(C(F)(F)F)ccc2cccnc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1c(C(F)(F)F)ccc2cccnc12",
        "std_free_energy": -6.237616539001465,
        "relative_population": 0.9922021209542407
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c(C(F)(F)F)ccc2ccc[nH+]c12",
        "std_free_energy": 2.4578795433044434,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c(C(F)(F)F)ccc2cccnc12",
        "std_free_energy": -2.62908935546875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]