[
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    "molid": "mol20154",
    "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1",
        "std_free_energy": -4.567043304443359,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1",
        "std_free_energy": -7.235205173492432,
        "relative_population": 0.3584999431549131
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]cc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1",
        "std_free_energy": -5.615279197692871,
        "relative_population": 0.07095192433698716
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1",
        "std_free_energy": -7.6702704429626465,
        "relative_population": 0.5539053207375079
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]