[
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    "molid": "mol31965",
    "smiles": "CN(CCc1ccc(O)c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CC[NH+](C)CCc1ccc([O-])c2nc(O)sc12)C(=O)CCOCCc1ccccc1",
        "std_free_energy": -4.139023303985596,
        "relative_population": 0.2409535521098795
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(CCc1ccc(O)c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1",
        "std_free_energy": -3.9766581058502197,
        "relative_population": 0.2048420075138637
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CN(CC[NH+](C)CCc1ccc(O)c2nc([O-])sc12)C(=O)CCOCCc1ccccc1",
        "std_free_energy": -4.971848487854004,
        "relative_population": 0.5541466533475796
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(CCc1ccc(O)c2nc([O-])sc12)CCN(C)C(=O)CCOCCc1ccccc1",
        "std_free_energy": -0.45631876587867737,
        "relative_population": 0.658139139774898
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(CCc1ccc([O-])c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1",
        "std_free_energy": 0.20094741880893707,
        "relative_population": 0.34109129983812453
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]