[
  {
    "molid": "mol15674",
    "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -2.7314820289611816,
        "relative_population": 0.08502474977916738
      },
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        "id": "0_2",
        "charge": 0,
        "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -5.107436656951904,
        "relative_population": 0.9149752502208326
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -8.123422622680664,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=CCN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": 2.024531841278076,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.82999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]