[
  {
    "molid": "mol2468",
    "smiles": "Oc1cc(C(F)(F)F)cc2cccnc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cc(C(F)(F)F)cc2cccnc12",
        "std_free_energy": -6.122310638427734,
        "relative_population": 0.9955523163494373
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc(C(F)(F)F)cc2ccc[nH+]c12",
        "std_free_energy": 1.2898973226547241,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(C(F)(F)F)cc2cccnc12",
        "std_free_energy": -2.1697678565979004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.10000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]