[
  {
    "molid": "mol17625",
    "smiles": "CC(C)N1[C@@H]2CC(Oc3ccc4nc(C(=O)N5CCOCC5)ccc4c3)CC[C@H]1C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N1[C@@H]2C[C@H](Oc3ccc4nc(C(=O)N5CCOCC5)ccc4c3)CC[C@H]1C2",
        "std_free_energy": -2.6960062980651855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+]1[C@@H]2C[C@H](Oc3ccc4nc(C(=O)N5CCOCC5)ccc4c3)CC[C@H]1C2",
        "std_free_energy": -8.807564735412598,
        "relative_population": 0.9792946229707186
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]