[
  {
    "molid": "mol20160",
    "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1",
        "std_free_energy": -5.321926593780518,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1",
        "std_free_energy": -6.495804786682129,
        "relative_population": 0.37095419482941244
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1",
        "std_free_energy": -6.9284515380859375,
        "relative_population": 0.57176344166567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]