[
  {
    "molid": "mol20161",
    "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1",
        "std_free_energy": -4.936387538909912,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)[C@@H](F)C3)c2c1",
        "std_free_energy": -4.804553508758545,
        "relative_population": 0.07241721685137661
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1",
        "std_free_energy": -6.199014663696289,
        "relative_population": 0.29204421962467164
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1",
        "std_free_energy": -6.941003322601318,
        "relative_population": 0.613324332636875
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]