[
  {
    "molid": "mol16120",
    "smiles": "NC(CCCCCP(=O)(O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCCCCP(=O)(O)O)C(=O)[O-]",
        "std_free_energy": -7.917601585388184,
        "relative_population": 0.8148851878344601
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCCCCP(=O)([O-])O)C(=O)O",
        "std_free_energy": -6.434450149536133,
        "relative_population": 0.18491491375703042
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "N[C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-]",
        "std_free_energy": -6.423075199127197,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[NH3+][C@H](CCCCCP(=O)([O-])O)C(=O)[O-]",
        "std_free_energy": -12.952662467956543,
        "relative_population": 0.9817406002215046
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[NH3+][C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-]",
        "std_free_energy": -14.39804458618164,
        "relative_population": 0.9981768858001597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.72,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.84,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.84000015258789,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]