[
  {
    "molid": "mol5266",
    "smiles": "NCCCCP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCCCP(=O)([O-])O",
        "std_free_energy": -11.271416664123535,
        "relative_population": 0.9999967650714213
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCP(=O)(O)O",
        "std_free_energy": -3.6807498931884766,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+]CCCCP(=O)([O-])[O-]",
        "std_free_energy": -14.059403419494629,
        "relative_population": 0.9998526047794728
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCCCP(=O)([O-])[O-]",
        "std_free_energy": -3.723172903060913,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.55000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.54999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]