[
  {
    "molid": "mol8256",
    "smiles": "Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21",
        "std_free_energy": -5.95905065536499,
        "relative_population": 0.9999919193573037
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(C(F)(F)F)[nH+]c2nc(N)nc(O)c21",
        "std_free_energy": 7.471911907196045,
        "relative_population": 0.2445430972500181
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(C(F)(F)F)nc2[nH+]c(N)nc(O)c21",
        "std_free_energy": 6.868862628936768,
        "relative_population": 0.4469473661217577
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cn1c(C(F)(F)F)nc2nc(N)[nH+]c(O)c21",
        "std_free_energy": 7.74897575378418,
        "relative_population": 0.18536515929691036
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cn1c(C(F)(F)F)nc2nc([NH3+])nc(O)c21",
        "std_free_energy": 8.175004005432129,
        "relative_population": 0.12106159455875135
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(C(F)(F)F)nc2nc(N)nc([O-])c21",
        "std_free_energy": -3.378068685531616,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]