[
  {
    "molid": "mol16352",
    "smiles": "COc1cc(C(C#N)N2CCN(C)CC2)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([C@H](C#N)N2CCN(C)CC2)cc(OC)c1OC",
        "std_free_energy": -6.636422634124756,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([C@H](C#N)N2CC[NH+](C)CC2)cc(OC)c1OC",
        "std_free_energy": -7.287513732910156,
        "relative_population": 0.989965552210157
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]