[
  {
    "molid": "mol16320",
    "smiles": "CNCC(C)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]C[C@@H](C)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.936443567276001,
        "relative_population": 0.425575355740867
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNC[C@@H](C)c1ccc(O)c(O)c1",
        "std_free_energy": -2.7538411617279053,
        "relative_population": 0.13043038368341708
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH2+]C[C@@H](C)c1ccc(O)c([O-])c1",
        "std_free_energy": -3.9788131713867188,
        "relative_population": 0.44399426057571584
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC[C@@H](C)c1ccc([O-])c(O)c1",
        "std_free_energy": 5.327538967132568,
        "relative_population": 0.5248920741183022
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CNC[C@@H](C)c1ccc(O)c([O-])c1",
        "std_free_energy": 5.525645732879639,
        "relative_population": 0.4305596622795955
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]