[
  {
    "molid": "mol4173",
    "smiles": "Cc1cc(O)nc(O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(O)nc(O)n1",
        "std_free_energy": -5.900533199310303,
        "relative_population": 0.9862354070822582
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(O)nc(O)[nH+]1",
        "std_free_energy": 7.611251354217529,
        "relative_population": 0.6069673309730458
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(O)[nH+]c(O)n1",
        "std_free_energy": 8.045833587646484,
        "relative_population": 0.3930326690269542
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([O-])nc(O)n1",
        "std_free_energy": -4.589879035949707,
        "relative_population": 0.8406050882538354
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(O)nc([O-])n1",
        "std_free_energy": -2.9271419048309326,
        "relative_population": 0.15939491174616463
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc([O-])nc([O-])n1",
        "std_free_energy": 11.92502498626709,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.34000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.64000034332275,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 14.07,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]