[
  {
    "molid": "mol9848",
    "smiles": "O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12",
        "std_free_energy": -3.9985055923461914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]cnc2[nH+]c(C(F)(F)F)[nH]c12",
        "std_free_energy": 10.19317626953125,
        "relative_population": 0.33229601497311184
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]c[nH+]c2nc(C(F)(F)F)[nH]c12",
        "std_free_energy": 9.495357513427734,
        "relative_population": 0.6677039850268881
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[nH]cnc2nc(C(F)(F)F)[n-]c12",
        "std_free_energy": -6.525273323059082,
        "relative_population": 0.9614472690792807
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]cnc2nc(C(F)(F)F)[n-]c12",
        "std_free_energy": 3.226262331008911,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.10000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]