[
  {
    "molid": "mol20285",
    "smiles": "Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC(C)c1cccc(C(C)C)c1)NC2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CN[C@@H](C)c1cccc(C(C)C)c1)NC2=O",
        "std_free_energy": -4.209413528442383,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)C[NH2+][C@@H](C)c1cccc(C(C)C)c1)NC2=O",
        "std_free_energy": -8.846266746520996,
        "relative_population": 0.9746193129601513
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]