[
  {
    "molid": "mol17210",
    "smiles": "CC(C)(N)CNC(=O)C[C@H]1CC[C@@]2(CC1)C[C@@]1(OO2)C2CC3CC(C2)CC1C3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(N)CNC(=O)C[C@H]1CC[C@@]2(CC1)C[C@@]1(OO2)[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3",
        "std_free_energy": -2.3407647609710693,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)([NH3+])CNC(=O)C[C@H]1CC[C@@]2(CC1)C[C@@]1(OO2)[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3",
        "std_free_energy": -8.830133438110352,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]