[
  {
    "molid": "mol19339",
    "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3ccccn3)C(=O)N3CCC(C)CC3)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3ccccn3)C(=O)N3CCC(C)CC3)cc2c1",
        "std_free_energy": -5.929380416870117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccc[nH+]3)C(=O)N3CCC(C)CC3)cc2c1",
        "std_free_energy": -3.6178078651428223,
        "relative_population": 0.476719932690684
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H](CCC[NH2+]c3ccccn3)C(=O)N3CCC(C)CC3)cc2c1",
        "std_free_energy": -3.5518369674682617,
        "relative_population": 0.4462852303637975
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)[NH2+][C@@H](CCCNc3ccccn3)C(=O)N3CCC(C)CC3)cc2c1",
        "std_free_energy": -1.7946170568466187,
        "relative_population": 0.07699483694551867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]