[
  {
    "molid": "mol30028",
    "smiles": "COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21",
        "std_free_energy": -5.690656661987305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([n-]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21",
        "std_free_energy": 12.724931716918945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 15.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]