[
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    "molid": "mol20150",
    "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": -4.505331993103027,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1",
        "std_free_energy": -7.712346076965332,
        "relative_population": 0.5589907995735336
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1",
        "std_free_energy": -7.164763450622559,
        "relative_population": 0.3232902052000289
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]cc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1",
        "std_free_energy": -5.72612190246582,
        "relative_population": 0.07670054698212339
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]