[
  {
    "molid": "mol167",
    "smiles": "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1",
        "std_free_energy": -5.064225196838379,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1",
        "std_free_energy": -8.213828086853027,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[n-]c3cc(Cl)ccc32)CC1",
        "std_free_energy": 6.227774620056152,
        "relative_population": 0.5906447819110926
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1",
        "std_free_energy": 6.5944061279296875,
        "relative_population": 0.40935521808890735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]