[
  {
    "molid": "mol17211",
    "smiles": "CC(C)(N)CNC(=O)CC1CCC2(CC1)COC1(OO2)C2CC3CC(C2)CC1C3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)CO[C@]1(OO2)[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3",
        "std_free_energy": -2.6524453163146973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)([NH3+])CNC(=O)C[C@H]1CC[C@]2(CC1)CO[C@]1(OO2)[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3",
        "std_free_energy": -8.900297164916992,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]