[
  {
    "molid": "mol16368",
    "smiles": "O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1",
        "std_free_energy": -3.4141364097595215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)[nH+]o1",
        "std_free_energy": -2.0368764400482178,
        "relative_population": 0.06251415001717942
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]c(-c2ccn(C[C@@H]3C[NH2+]CCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1",
        "std_free_energy": -4.744685173034668,
        "relative_population": 0.9374858499828206
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]