[
  {
    "molid": "mol20614",
    "smiles": "O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCc2ccc3c([nH+]2)NCCC3)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -9.4556245803833,
        "relative_population": 0.6775544218455806
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)[NH2+]CCC3)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -8.710235595703125,
        "relative_population": 0.32153322829747555
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -7.619134902954102,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]