[
  {
    "molid": "mol16360",
    "smiles": "COc1cc(C(C#N)N2CCN(C)CC2)ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc([C@@H](C#N)N2CCN(C)CC2)ccc1O",
        "std_free_energy": -6.0048418045043945,
        "relative_population": 0.9328857215548406
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cc([C@@H](C#N)N2CC[NH+](C)CC2)ccc1[O-]",
        "std_free_energy": -3.291628360748291,
        "relative_population": 0.06187209465114923
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc([C@@H](C#N)N2CC[NH+](C)CC2)ccc1O",
        "std_free_energy": -7.694337844848633,
        "relative_population": 0.9930896353631677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]