[
  {
    "molid": "mol10735",
    "smiles": "O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1",
        "std_free_energy": -5.1092329025268555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1cc(Sc2cc(=O)nc[nH]2)[n-]cn1",
        "std_free_energy": -4.474258899688721,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1cc(Sc2cc(=O)nc[n-]2)[n-]cn1",
        "std_free_energy": 5.053842544555664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]