[
  {
    "molid": "mol16610",
    "smiles": "FC(F)(F)c1cnc(-c2ccncc2)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1cnc(-c2ccncc2)[nH]1",
        "std_free_energy": -6.28025484085083,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1c[nH+]c(-c2ccncc2)[nH]1",
        "std_free_energy": 0.9870104193687439,
        "relative_population": 0.3106826043112799
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1cnc(-c2cc[nH+]cc2)[nH]1",
        "std_free_energy": 0.1900804191827774,
        "relative_population": 0.6893173956887202
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "FC(F)(F)c1cnc(-c2ccncc2)[n-]1",
        "std_free_energy": -2.0306310653686523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]