[
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    "molid": "mol18776",
    "smiles": "COc1ccc(C2(CNc3ncc(C)n(CC(=O)NCc4ccc5[nH]nc(N)c5c4)c3=O)CC2)cc1",
    "microspecies": [
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        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C2(CNc3ncc(C)n(CC(=O)NCc4ccc5[nH]nc(N)c5c4)c3=O)CC2)cc1",
        "std_free_energy": -7.117999076843262,
        "relative_population": 1.0
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      {
        "id": "1_1",
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        "smiles": "COc1ccc(C2(CNc3ncc(C)n(CC(=O)NCc4ccc5[nH]nc([NH3+])c5c4)c3=O)CC2)cc1",
        "std_free_energy": -1.0005733966827393,
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        "id": "1_2",
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        "smiles": "COc1ccc(C2(C[NH2+]c3ncc(C)n(CC(=O)NCc4ccc5[nH]nc(N)c5c4)c3=O)CC2)cc1",
        "std_free_energy": -1.4837077856063843,
        "relative_population": 0.4212810532565531
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        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(C2(CNc3[nH+]cc(C)n(CC(=O)NCc4ccc5[nH]nc(N)c5c4)c3=O)CC2)cc1",
        "std_free_energy": -0.3978002965450287,
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(C2(CNc3ncc(C)n(CC(=O)NCc4ccc5[nH][nH+]c(N)c5c4)c3=O)CC2)cc1",
        "std_free_energy": -0.6144677400588989,
        "relative_population": 0.17663053009644178
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]