[
  {
    "molid": "mol18561",
    "smiles": "COc1ccc(C(=O)N/N=C(\\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)N/N=C(\\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1",
        "std_free_energy": -5.293949127197266,
        "relative_population": 0.9908611486982565
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(C(=O)N/[NH+]=C(\\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1",
        "std_free_energy": 5.972336769104004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]