[
  {
    "molid": "mol18927",
    "smiles": "CC(=N)N1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=N)N1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12",
        "std_free_energy": -2.6332602500915527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=[NH2+])N1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12",
        "std_free_energy": -8.210150718688965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]