[
  {
    "molid": "mol32884",
    "smiles": "CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C",
        "std_free_energy": -3.580235242843628,
        "relative_population": 0.679621569111786
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3ccc([O-])cc31)C2(C)C",
        "std_free_energy": -2.82820200920105,
        "relative_population": 0.32037843088821405
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C",
        "std_free_energy": -9.370231628417969,
        "relative_population": 0.9972717434408503
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@]12CCN(CC3([O-])CC3)[C@H](Cc3ccc(O)cc31)C2(C)C",
        "std_free_energy": 6.374805450439453,
        "relative_population": 0.1944713956885189
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc([O-])cc31)C2(C)C",
        "std_free_energy": 4.953591823577881,
        "relative_population": 0.805528604311481
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]