[
  {
    "molid": "mol20157",
    "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": -4.067316055297852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1",
        "std_free_energy": -7.408392429351807,
        "relative_population": 0.31106476269432126
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1",
        "std_free_energy": -7.953673839569092,
        "relative_population": 0.5366158851516304
      },
      {
        "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": -6.383607387542725,
        "relative_population": 0.11163293120107345
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]