[
  {
    "molid": "mol15052",
    "smiles": "CN1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@@]23c4c5ccc([O-])c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5",
        "std_free_energy": -2.4446001052856445,
        "relative_population": 0.12767545979056064
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5",
        "std_free_energy": -4.366270065307617,
        "relative_population": 0.8723245402094394
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5",
        "std_free_energy": -8.067164421081543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]