[
  {
    "molid": "mol17460",
    "smiles": "CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1",
        "std_free_energy": -2.811845541000366,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)NC[C@H](O)c1cc(Cl)c([NH3+])c(C(F)(F)F)c1",
        "std_free_energy": -6.673801422119141,
        "relative_population": 0.0516047507437608
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1",
        "std_free_energy": -9.584959030151367,
        "relative_population": 0.9483952492562392
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]