[
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    "molid": "mol17173",
    "smiles": "Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1",
        "std_free_energy": -4.9708967208862305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH2+]c2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1",
        "std_free_energy": -6.8417744636535645,
        "relative_population": 0.15245198360006174
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)nc(Nc2cc([NH2+][C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1",
        "std_free_energy": -6.028007507324219,
        "relative_population": 0.06756450211601149
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3[NH3+])cnc2C(N)=O)c1",
        "std_free_energy": -8.260478973388672,
        "relative_population": 0.6298956650030664
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1",
        "std_free_energy": -6.612356662750244,
        "relative_population": 0.12119876501351998
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]