[
  {
    "molid": "mol18818",
    "smiles": "O/N=C/c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]/N=C/c1ccc(OCC2CC[NH+](Cc3ccccc3)CC2)nc1",
        "std_free_energy": -3.1852760314941406,
        "relative_population": 0.27218258299729575
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O/N=C/c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1",
        "std_free_energy": -4.166407585144043,
        "relative_population": 0.7260396704103579
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]/N=C/c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1",
        "std_free_energy": 4.199272155761719,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]