[
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    "molid": "mol17174",
    "smiles": "Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1",
        "std_free_energy": -6.322370529174805,
        "relative_population": 0.11302721402709542
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)nc(Nc2cc(NC[C@@H]([NH3+])CS(C)(=O)=O)cnc2C(N)=O)c1",
        "std_free_energy": -8.121384620666504,
        "relative_population": 0.6831009915675248
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH2+]c2cc(NC[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1",
        "std_free_energy": -6.655589580535889,
        "relative_population": 0.15772415821120025
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H]([NH3+])CS(C)(=O)=O)cnc2C(N)=O)c1",
        "std_free_energy": -3.31826114654541,
        "relative_population": 0.6478867403209566
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "Cc1cc(C)nc([NH2+]c2cc(NC[C@@H]([NH3+])CS(C)(=O)=O)cnc2C(N)=O)c1",
        "std_free_energy": -2.584969997406006,
        "relative_population": 0.3111965631812328
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]