[
  {
    "molid": "mol16370",
    "smiles": "O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)no1",
        "std_free_energy": -3.5524630546569824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)[nH+]o1",
        "std_free_energy": -2.0702812671661377,
        "relative_population": 0.0845183004338289
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2C[NH2+]CCO[C@H]2c2ccc(Cl)c(F)c2)no1",
        "std_free_energy": -4.452763557434082,
        "relative_population": 0.9154816995661711
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]