[
  {
    "molid": "mol15005",
    "smiles": "COC(=O)[C@H]1[C@@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H]1[C@@H]2Cc3c4[n-]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O",
        "std_free_energy": 3.416646957397461,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H]1[C@@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O",
        "std_free_energy": -6.679688453674316,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]