[
  {
    "molid": "mol16276",
    "smiles": "O=C(O)Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])Cc1ccc2[nH]c3c(c2c1)C[NH+](Cc1ccccc1)CC3",
        "std_free_energy": -10.838315963745117,
        "relative_population": 0.9980394733817846
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cc1ccc2[nH]c3c(c2c1)C[NH+](Cc1ccccc1)CC3",
        "std_free_energy": -4.770392417907715,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3",
        "std_free_energy": -8.0205717086792,
        "relative_population": 0.9999999939026698
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]