[
  {
    "molid": "mol20615",
    "smiles": "O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(NCc1ccc2c(n1)[NH2+]CCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1",
        "std_free_energy": -7.555402755737305,
        "relative_population": 0.3043922588633169
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(NCc1ccc2c([nH+]1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1",
        "std_free_energy": -8.376447677612305,
        "relative_population": 0.6918451208280659
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1",
        "std_free_energy": -8.640911102294922,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]