[
  {
    "molid": "mol19335",
    "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccnn3)C(=O)N3CCC(C)CC3)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccnn3)C(=O)N3CCC(C)CC3)cc2c1",
        "std_free_energy": -6.67553186416626,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccn[nH+]3)C(=O)N3CCC(C)CC3)cc2c1",
        "std_free_energy": -0.643880307674408,
        "relative_population": 0.28037373429925394
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3ccc[nH+]n3)C(=O)N3CCC(C)CC3)cc2c1",
        "std_free_energy": -0.44690585136413574,
        "relative_population": 0.23024616569494186
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H](CCC[NH2+]c3cccnn3)C(=O)N3CCC(C)CC3)cc2c1",
        "std_free_energy": -0.669506311416626,
        "relative_population": 0.28765144370437384
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)[NH2+][C@@H](CCCNc3cccnn3)C(=O)N3CCC(C)CC3)cc2c1",
        "std_free_energy": -0.3146803379058838,
        "relative_population": 0.20172865630143041
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]