[
  {
    "molid": "mol9847",
    "smiles": "O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1",
        "std_free_energy": -4.23472261428833,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1nc2nc(C(F)(F)F)[n-]c2c[nH]1",
        "std_free_energy": -6.218153476715088,
        "relative_population": 0.9474241732768905
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1nc2nc(C(F)(F)F)[nH]c2c[n-]1",
        "std_free_energy": -3.326663017272949,
        "relative_population": 0.05257582672310957
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1nc2nc(C(F)(F)F)[n-]c2c[n-]1",
        "std_free_energy": 2.98360013961792,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]