[
  {
    "molid": "mol5175",
    "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5",
        "std_free_energy": -3.5096449851989746,
        "relative_population": 0.6385676175637115
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5",
        "std_free_energy": -2.9404923915863037,
        "relative_population": 0.3614323824362885
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5",
        "std_free_energy": -9.330706596374512,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5",
        "std_free_energy": 4.1820597648620605,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]