[
  {
    "molid": "mol29765",
    "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O",
        "std_free_energy": -6.751873016357422,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=[NH+][C@@H]1O",
        "std_free_energy": 2.6525461673736572,
        "relative_population": 0.986784340691055
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O",
        "std_free_energy": -2.6483776569366455,
        "relative_population": 0.985166473791417
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O",
        "std_free_energy": 5.793910503387451,
        "relative_population": 0.09024987560817718
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1[O-]",
        "std_free_energy": 3.4917385578155518,
        "relative_population": 0.902125968060714
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.62000000476837,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.2399997711182,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]