[
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    "molid": "mol14789",
    "smiles": "C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C",
        "std_free_energy": -6.170454978942871,
        "relative_population": 0.970125204210716
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc([NH3+])nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C",
        "std_free_energy": 2.792123794555664,
        "relative_population": 0.0812952412251739
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C",
        "std_free_energy": 0.47360295057296753,
        "relative_population": 0.8260111938516078
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc([NH3+])nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C",
        "std_free_energy": 3.2753982543945312,
        "relative_population": 0.050139695588744954
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]