[
  {
    "molid": "mol4912",
    "smiles": "FC(F)(F)c1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1nc2ncncc2[nH]1",
        "std_free_energy": -4.129297256469727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1[nH]c2cncnc2[nH+]1",
        "std_free_energy": 10.8123779296875,
        "relative_population": 0.1537153973359646
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 9.796245574951172,
        "relative_population": 0.4246372088386905
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": 9.803311347961426,
        "relative_population": 0.4216473938253448
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "FC(F)(F)c1nc2ncncc2[n-]1",
        "std_free_energy": -7.121039867401123,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]