[
  {
    "molid": "mol17473",
    "smiles": "CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)=CC[NH+]1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@H]2C",
        "std_free_energy": -2.3445522785186768,
        "relative_population": 0.3368573156207638
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C",
        "std_free_energy": -3.021883010864258,
        "relative_population": 0.6631426843792362
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)=CC[NH+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C",
        "std_free_energy": -9.719254493713379,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]