[
  {
    "molid": "mol16965",
    "smiles": "CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)n1",
        "std_free_energy": -3.3441498279571533,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H](C)[NH2+]c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)n1",
        "std_free_energy": -7.49412727355957,
        "relative_population": 0.1416370842532539
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCC[NH2+]2)cc(S(C)(=O)=O)n1",
        "std_free_energy": -9.223372459411621,
        "relative_population": 0.7983229599294727
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)[nH+]1",
        "std_free_energy": -6.63586950302124,
        "relative_population": 0.06003995581727361
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]