[
  {
    "molid": "mol29761",
    "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": -2.2547361850738525,
        "relative_population": 0.3276603172166976
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C",
        "std_free_energy": -2.973522424697876,
        "relative_population": 0.6723396827833024
      },
      {
        "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": -9.717161178588867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]