[
  {
    "molid": "mol19077",
    "smiles": "C[C@@H]1CN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1",
        "std_free_energy": -5.84667444229126,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1C[NH+](CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1",
        "std_free_energy": -6.762907981872559,
        "relative_population": 0.9809390898508991
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]