[
  {
    "molid": "mol19183",
    "smiles": "O=C(c1cc2cc(OC3CCN(C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1cc2cc(OC3CCN(C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1",
        "std_free_energy": -5.119978904724121,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(c1cc2cc(OC3CC[NH+](C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1",
        "std_free_energy": -6.810341835021973,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]