[
  {
    "molid": "mol16181",
    "smiles": "COc1c(N2CCC/C(=C(\\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1c(N2CCC/C(=C(\\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12",
        "std_free_energy": -7.251865386962891,
        "relative_population": 0.8314439591025177
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1c([NH+]2CCC/C(=C(\\F)CN)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12",
        "std_free_energy": -5.555975437164307,
        "relative_population": 0.15251667726942225
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c([NH+]2CCC/C(=C(\\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12",
        "std_free_energy": -3.417114734649658,
        "relative_population": 0.1896294039388854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c([NH+]2CCC/C(=C(\\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",
        "std_free_energy": -3.5338494777679443,
        "relative_population": 0.21310956113270021
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1c(N2CCC/C(=C(\\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",
        "std_free_energy": -4.56439733505249,
        "relative_population": 0.5972610349284144
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]