[
  {
    "molid": "mol29802",
    "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5",
        "std_free_energy": -4.589305400848389,
        "relative_population": 0.8951735509284241
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5",
        "std_free_energy": -2.444593906402588,
        "relative_population": 0.10482644907157597
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5",
        "std_free_energy": -8.043447494506836,
        "relative_population": 0.9931778660408691
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.07999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]