[
  {
    "molid": "mol4851",
    "smiles": "Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1",
        "std_free_energy": -5.299647808074951,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2[nH+]1",
        "std_free_energy": 8.338434219360352,
        "relative_population": 0.38427113944459995
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1",
        "std_free_energy": 9.598759651184082,
        "relative_population": 0.10896458965536102
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)[nH+]c2n1",
        "std_free_energy": 8.792133331298828,
        "relative_population": 0.24411740650992392
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc2nc(C(F)(F)F)[nH]c2c(C(F)(F)F)[nH+]1",
        "std_free_energy": 8.718972206115723,
        "relative_population": 0.2626468643901152
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(C(F)(F)F)c2[n-]c(C(F)(F)F)nc2n1",
        "std_free_energy": -5.906168460845947,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]