[
  {
    "molid": "mol31829",
    "smiles": "CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4",
        "std_free_energy": -3.167914628982544,
        "relative_population": 0.590212138650214
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)CC[C@]12c3c4ccc([O-])c3O[C@H]1[C@@H](O)CC[C@H]2CC4",
        "std_free_energy": -2.803072214126587,
        "relative_population": 0.40978786134978606
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4",
        "std_free_energy": -9.468502044677734,
        "relative_population": 0.9868682958605463
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.34000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]