[
  {
    "molid": "mol576",
    "smiles": "CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1",
        "std_free_energy": -2.923539638519287,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1[nH+]c2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1",
        "std_free_energy": -5.873172760009766,
        "relative_population": 0.06566086536674984
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCC[NH+](C(C)C)C1",
        "std_free_energy": -8.528509140014648,
        "relative_population": 0.9343391346332502
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]