[
  {
    "molid": "mol9841",
    "smiles": "O=P(O)(O)CCCCCCP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P(O)(O)CCCCCCP(=O)(O)O",
        "std_free_energy": -0.5491616129875183,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])(O)CCCCCCP(=O)([O-])O",
        "std_free_energy": -12.739511489868164,
        "relative_population": 0.9086714118444169
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=P([O-])([O-])CCCCCCP(=O)(O)O",
        "std_free_energy": -10.441991806030273,
        "relative_population": 0.09132858815558302
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=P([O-])([O-])CCCCCCP(=O)([O-])[O-]",
        "std_free_energy": -11.391800880432129,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=P([O-])([O-])CCCCCCP(=O)([O-])O",
        "std_free_energy": -12.775510787963867,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])(O)CCCCCCP(=O)(O)O",
        "std_free_energy": -10.033353805541992,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.73,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.37,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.56,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]