[
  {
    "molid": "mol8243",
    "smiles": "Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O",
        "std_free_energy": -5.744399547576904,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c2nc(C(F)(F)F)[nH]c2c1=O",
        "std_free_energy": 5.916989326477051,
        "relative_population": 0.5242550258991807
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)nc2[nH+]c(C(F)(F)F)[nH]c2c1=O",
        "std_free_energy": 6.273927688598633,
        "relative_population": 0.3668818620460798
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc2nc(C(F)(F)F)[nH]c2c1=O",
        "std_free_energy": 7.4888763427734375,
        "relative_population": 0.1088631120547395
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(N)nc2nc(C(F)(F)F)[n-]c2c1=O",
        "std_free_energy": -5.8827948570251465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]