[
  {
    "molid": "mol2419",
    "smiles": "C[C@@H](CO)NCCc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CO)[NH2+]CCc1ccc([O-])c(O)c1",
        "std_free_energy": -3.4338812828063965,
        "relative_population": 0.3222751075388804
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        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](CO)NCCc1ccc(O)c(O)c1",
        "std_free_energy": -3.507983446121216,
        "relative_population": 0.3470634843847614
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H](CO)[NH2+]CCc1ccc(O)c([O-])c1",
        "std_free_energy": -3.4595706462860107,
        "relative_population": 0.33066140807635813
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](CO)NCCc1ccc(O)c([O-])c1",
        "std_free_energy": 4.483768463134766,
        "relative_population": 0.4525665819201129
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H](CO)NCCc1ccc([O-])c(O)c1",
        "std_free_energy": 4.340479373931885,
        "relative_population": 0.5222905195268416
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]