[
  {
    "molid": "mol19176",
    "smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCOCC2)n3CC(F)(F)F)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCOCC2)n3CC(F)(F)F)CC1",
        "std_free_energy": -3.0099644660949707,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+]1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCOCC2)n3CC(F)(F)F)CC1",
        "std_free_energy": -8.457980155944824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]