[
  {
    "molid": "mol4891",
    "smiles": "Oc1nc(C(F)(F)F)nc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1nc(C(F)(F)F)nc2nc[nH]c12",
        "std_free_energy": -3.1761488914489746,
        "relative_population": 0.9999865205200051
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1nc(C(F)(F)F)[nH+]c2nc[nH]c12",
        "std_free_energy": 11.15069580078125,
        "relative_population": 0.1739188299094232
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc(C(F)(F)F)nc2[nH+]c[nH]c12",
        "std_free_energy": 9.715214729309082,
        "relative_population": 0.7307488038212315
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1[nH+]c(C(F)(F)F)nc2nc[nH]c12",
        "std_free_energy": 11.860559463500977,
        "relative_population": 0.08551784202940514
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Oc1nc(C(F)(F)F)nc2nc[n-]c12",
        "std_free_energy": -4.691225051879883,
        "relative_population": 0.15544933687514312
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1nc(C(F)(F)F)nc2nc[nH]c12",
        "std_free_energy": -6.383709907531738,
        "relative_population": 0.8445506631248568
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1nc(C(F)(F)F)nc2nc[n-]c12",
        "std_free_energy": 4.374720573425293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]