[
  {
    "molid": "mol5465",
    "smiles": "N[C@@H](COP(=O)(O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](COP(=O)(O)O)C(=O)[O-]",
        "std_free_energy": -6.237057685852051,
        "relative_population": 0.7450234005182443
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](COP(=O)([O-])O)C(=O)O",
        "std_free_energy": -5.16253662109375,
        "relative_population": 0.2543966245805109
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](COP(=O)(O)O)C(=O)O",
        "std_free_energy": 2.480902671813965,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-]",
        "std_free_energy": -14.531033515930176,
        "relative_population": 0.9880701804695382
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "N[C@@H](COP(=O)([O-])[O-])C(=O)[O-]",
        "std_free_energy": -9.073761940002441,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@@H](COP(=O)([O-])O)C(=O)[O-]",
        "std_free_energy": -12.762202262878418,
        "relative_population": 0.9779900508953147
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.74,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.69,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.67,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.90999984741211,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]