[
  {
    "molid": "mol18670",
    "smiles": "O=C1OC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1O[C@H](c2ccccc2)CC(O)=C1Nc1ccccc1Cl",
        "std_free_energy": -3.7415969371795654,
        "relative_population": 0.9998075349452673
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1O[C@H](c2ccccc2)CC(O)=C1[NH2+]c1ccccc1Cl",
        "std_free_energy": 7.831509113311768,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]