[
  {
    "molid": "mol151",
    "smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5",
        "std_free_energy": -4.314943790435791,
        "relative_population": 0.7379933904626791
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=CC[NH+]1CC[C@@]23c4c5ccc([O-])c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5",
        "std_free_energy": -3.279378652572632,
        "relative_population": 0.2620066095373209
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC[NH+]1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5",
        "std_free_energy": -8.115788459777832,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]