[
  {
    "molid": "mol14407",
    "smiles": "O=C1C[C@H]2OCC(S(=O)(=O)O)=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1C[C@H]2OCC(S(=O)(=O)[O-])=C3C[NH+]4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46",
        "std_free_energy": -9.127979278564453,
        "relative_population": 0.9991959504589741
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1C[C@H]2OCC(S(=O)(=O)[O-])=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46",
        "std_free_energy": -6.9927287101745605,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]