[
  {
    "molid": "mol11085",
    "smiles": "O=C(O)CN1C(C(=O)O)CCCC1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[NH+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)O",
        "std_free_energy": -2.2495827674865723,
        "relative_population": 0.40038401722414235
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+]1[C@@H](C(=O)O)CCC[C@H]1C(=O)O",
        "std_free_energy": -2.3363137245178223,
        "relative_population": 0.43666009886770285
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CN1[C@@H](C(=O)O)CCC[C@H]1C(=O)O",
        "std_free_energy": -1.3506381511688232,
        "relative_population": 0.16295588390815474
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+]1[C@@H](C(=O)O)CCC[C@H]1C(=O)O",
        "std_free_energy": 7.160070896148682,
        "relative_population": 1.0
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -15.360761642456055,
        "relative_population": 0.9850488966171477
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -7.054594039916992,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN1[C@@H](C(=O)O)CCC[C@H]1C(=O)O",
        "std_free_energy": -8.506244659423828,
        "relative_population": 0.2798926330418139
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)O",
        "std_free_energy": -8.904627799987793,
        "relative_population": 0.4168761672950602
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(O)CN1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)O",
        "std_free_energy": -7.926998138427734,
        "relative_population": 0.15682955132062398
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(O)C[NH+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -7.858192443847656,
        "relative_population": 0.14640164834250183
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.33,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.71,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]