[
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    "molid": "mol29997",
    "smiles": "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "std_free_energy": -6.068805694580078,
        "relative_population": 0.9997101685769259
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        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=[OH+])n1C2)COC(=O)[C@]3(O)CC",
        "std_free_energy": 0.3382599949836731,
        "relative_population": 0.2865892198594892
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1c2c([nH+]c3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "std_free_energy": -0.14059437811374664,
        "relative_population": 0.4626192094465593
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([OH2+])CC",
        "std_free_energy": 0.7768690586090088,
        "relative_population": 0.18483080465508916
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=[OH+])[C@]3(O)CC",
        "std_free_energy": 1.8072497844696045,
        "relative_population": 0.0659607660388623
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "std_free_energy": -0.8158908486366272,
        "relative_population": 0.9580798887018185
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC",
        "std_free_energy": 8.582735061645508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]