[
  {
    "molid": "mol19996",
    "smiles": "CC(C)c1cccc(CN[C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cccc(C[NH2+][C@H]2COC[C@@H](Cc3ccc([O-])c(Br)c3)[C@@H]2O)c1",
        "std_free_energy": -4.670868873596191,
        "relative_population": 0.6913193105747786
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1cccc(CN[C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1",
        "std_free_energy": -3.864574432373047,
        "relative_population": 0.3086806894252214
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1cccc(C[NH2+][C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1",
        "std_free_energy": -7.054695129394531,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]