[
  {
    "molid": "mol15011",
    "smiles": "COc1ccc2c(c1OC(C)=O)[C@]13CCN(C)[C@H](C2)[C@@H]1CC[C@H](OC)C3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1OC(C)=O)[C@]13CCN(C)[C@H](C2)[C@@H]1CC[C@H](OC)C3",
        "std_free_energy": -2.1849279403686523,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1OC(C)=O)[C@]13CC[NH+](C)[C@H](C2)[C@@H]1CC[C@H](OC)C3",
        "std_free_energy": -8.455464363098145,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]