[
  {
    "molid": "mol17831",
    "smiles": "FC(F)(F)c1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1nnn[nH]1",
        "std_free_energy": -1.0304548740386963,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1n[nH+]n[nH]1",
        "std_free_energy": 13.80462646484375,
        "relative_population": 0.268818254931671
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1[nH]nn[nH+]1",
        "std_free_energy": 12.932117462158203,
        "relative_population": 0.6432571211764646
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1nn[nH+][nH]1",
        "std_free_energy": 14.922182083129883,
        "relative_population": 0.08792462389186441
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "FC(F)(F)c1nnn[n-]1",
        "std_free_energy": -10.734209060668945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]