[
  {
    "molid": "mol9509",
    "smiles": "O=C(O)CN(CC(=O)O)CP(=O)(O)O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])[O-]",
        "std_free_energy": -10.8444242477417,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-]",
        "std_free_energy": -15.229692459106445,
        "relative_population": 0.8577660511421288
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O",
        "std_free_energy": -12.743500709533691,
        "relative_population": 0.07138870368029081
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]",
        "std_free_energy": -12.735858917236328,
        "relative_population": 0.07084524517758044
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)O)CP(=O)([O-])O",
        "std_free_energy": -12.44169807434082,
        "relative_population": 0.23477134469163624
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O",
        "std_free_energy": -13.10690689086914,
        "relative_population": 0.4566059913580051
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O",
        "std_free_energy": -12.605361938476562,
        "relative_population": 0.27651799585047154
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)CP(=O)(O)O",
        "std_free_energy": -8.853194236755371,
        "relative_population": 0.4681368300350999
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])CP(=O)(O)O",
        "std_free_energy": -7.943039894104004,
        "relative_population": 0.18840733271997312
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(O)CN(CC(=O)O)CP(=O)([O-])O",
        "std_free_energy": -8.509050369262695,
        "relative_population": 0.3318279984009212
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.64,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.76,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.57,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.57000017166138,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.125,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]