[
  {
    "molid": "mol20158",
    "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1",
        "std_free_energy": -3.9156126976013184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1",
        "std_free_energy": -7.888555526733398,
        "relative_population": 0.5392844270144717
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1",
        "std_free_energy": -7.331466197967529,
        "relative_population": 0.30894207410035396
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)[C@@H](O)C3)c2c1",
        "std_free_energy": -6.23312520980835,
        "relative_population": 0.10300863387099884
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]