[
  {
    "molid": "mol32229",
    "smiles": "COc1cc(CC2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC",
        "std_free_energy": -2.4005560874938965,
        "relative_population": 0.11378235240883615
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(C[C@@H]2[NH2+]CCc3cc(O)c([O-])c(F)c32)cc(OC)c1OC",
        "std_free_energy": -3.560713052749634,
        "relative_population": 0.36301508846815733
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cc(C[C@@H]2[NH2+]CCc3cc([O-])c(O)c(F)c32)cc(OC)c1OC",
        "std_free_energy": -3.9262373447418213,
        "relative_population": 0.5232025591230064
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C[C@@H]2[NH2+]CCc3cc(O)c(O)c(F)c32)cc(OC)c1OC",
        "std_free_energy": -8.529193878173828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]