[
  {
    "molid": "mol25102",
    "smiles": "Cc1ncc(CO)c(/C=N/O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH+]cc(CO)c(/C=N/O)c1[O-]",
        "std_free_energy": -4.705563545227051,
        "relative_population": 0.17724617535504164
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        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ncc(CO)c(/C=N/O)c1O",
        "std_free_energy": -6.228937149047852,
        "relative_population": 0.8131480459534024
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(/C=N/O)c1O",
        "std_free_energy": -1.6274628639221191,
        "relative_population": 0.814146441175132
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(CO)c(/C=[NH+]/O)c1O",
        "std_free_energy": -0.14928586781024933,
        "relative_population": 0.1856685800856026
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc(CO)c(/C=N/O)c1[O-]",
        "std_free_energy": -0.8488579988479614,
        "relative_population": 0.7167221722305255
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1ncc(CO)c(/C=N/[O-])c1O",
        "std_free_energy": 0.08510833978652954,
        "relative_population": 0.28166599116179186
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ncc(CO)c(/C=N/[O-])c1[O-]",
        "std_free_energy": 11.412137031555176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]