[
  {
    "molid": "mol16366",
    "smiles": "O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1",
        "std_free_energy": -3.4277079105377197,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH+]o1",
        "std_free_energy": -2.2282028198242188,
        "relative_population": 0.08556272950184299
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]c(-c2cccn(C[C@@H]3C[NH2+]CCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1",
        "std_free_energy": -4.597261905670166,
        "relative_population": 0.914437270498157
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]