[
  {
    "molid": "mol18106",
    "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O",
        "std_free_energy": -6.717776298522949,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=[NH+][C@H]1O",
        "std_free_energy": 3.963826894760132,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O",
        "std_free_energy": -2.269766092300415,
        "relative_population": 0.9886501387557193
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O",
        "std_free_energy": 5.245678901672363,
        "relative_population": 0.09194799867887976
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1[O-]",
        "std_free_energy": 2.9640817642211914,
        "relative_population": 0.9003830851658247
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.389999985694885,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 11.0299997329712,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]