[
  {
    "molid": "mol16365",
    "smiles": "O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1",
        "std_free_energy": -4.119931697845459,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1C[NH2+]CCO[C@H]1c1ccc(Cl)c(F)c1",
        "std_free_energy": -4.10463809967041,
        "relative_population": 0.977825340781753
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]