[
  {
    "molid": "mol3416",
    "smiles": "NCC(O)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]C[C@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.58213472366333,
        "relative_population": 0.28137906207112173
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        "id": "0_2",
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        "smiles": "[NH3+]C[C@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": -3.527675151824951,
        "relative_population": 0.2664650695178225
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC[C@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -4.056458950042725,
        "relative_population": 0.4521558684110556
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": 2.758953809738159,
        "relative_population": 0.5461689286977318
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC[C@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": 2.9904890060424805,
        "relative_population": 0.43328387983344524
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC[C@H](O)c1ccc([O-])c([O-])c1",
        "std_free_energy": 13.816068649291992,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]