[
  {
    "molid": "mol32357",
    "smiles": "CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -4.761932373046875,
        "relative_population": 0.8937515163970012
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -2.6322851181030273,
        "relative_population": 0.1062484836029987
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -8.26296615600586,
        "relative_population": 0.9989342723396092
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": 2.536914587020874,
        "relative_population": 0.9945543716647554
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8500004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]