[
  {
    "molid": "mol8258",
    "smiles": "Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1",
        "std_free_energy": -5.131495475769043,
        "relative_population": 0.9999911563913536
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(O)c2[nH]c(C(F)(F)F)[nH+]c2n1",
        "std_free_energy": 8.40105152130127,
        "relative_population": 0.32289256935426647
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc2nc(C(F)(F)F)[nH]c2c(O)[nH+]1",
        "std_free_energy": 8.867178916931152,
        "relative_population": 0.20259162830240174
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)c2[nH]c(C(F)(F)F)nc2n1",
        "std_free_energy": 9.257168769836426,
        "relative_population": 0.1371674465019295
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1nc(O)c2[nH]c(C(F)(F)F)nc2[nH+]1",
        "std_free_energy": 8.372061729431152,
        "relative_population": 0.3323901591673137
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])c2[nH]c(C(F)(F)F)nc2n1",
        "std_free_energy": -3.925365686416626,
        "relative_population": 0.1301968625957324
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1nc(O)c2[n-]c(C(F)(F)F)nc2n1",
        "std_free_energy": -5.8245849609375,
        "relative_population": 0.8698031374042676
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1nc([O-])c2[n-]c(C(F)(F)F)nc2n1",
        "std_free_energy": 6.494157314300537,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]