[
  {
    "molid": "mol17455",
    "smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12",
        "std_free_energy": -4.09958553314209,
        "relative_population": 0.365351935843084
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc([O-])cc2)sc2cc(O)ccc12",
        "std_free_energy": -4.1894307136535645,
        "relative_population": 0.3996968070557564
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc([O-])ccc12",
        "std_free_energy": -3.658102512359619,
        "relative_population": 0.23495125710115955
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc([O-])ccc12",
        "std_free_energy": 2.1967368125915527,
        "relative_population": 0.4068698095448044
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc([O-])cc2)sc2cc(O)ccc12",
        "std_free_energy": 1.8375248908996582,
        "relative_population": 0.5827190566673972
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]