[
  {
    "molid": "mol21410",
    "smiles": "NCCCOP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCCOP(=O)([O-])O",
        "std_free_energy": -10.747414588928223,
        "relative_population": 0.9999945799550007
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCOP(=O)(O)O",
        "std_free_energy": -2.1863739490509033,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+]CCCOP(=O)([O-])[O-]",
        "std_free_energy": -13.87233829498291,
        "relative_population": 0.9996374562501981
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]