[
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    "molid": "mol20165",
    "smiles": "COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1",
        "std_free_energy": -3.7533891201019287,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]cc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1",
        "std_free_energy": -6.273372173309326,
        "relative_population": 0.09034624347040117
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1",
        "std_free_energy": -7.9459967613220215,
        "relative_population": 0.4811956896985315
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c([nH+]4)NC(=O)CO5)CC3)c2c1",
        "std_free_energy": -5.916038990020752,
        "relative_population": 0.06320075551027818
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1",
        "std_free_energy": -7.670324802398682,
        "relative_population": 0.36525731132078926
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]