[
  {
    "molid": "mol10377",
    "smiles": "NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]C(c1ccccc1)(P(=O)([O-])O)P(=O)(O)O",
        "std_free_energy": -6.3997392654418945,
        "relative_population": 0.9991470299686487
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[NH3+]C(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])O",
        "std_free_energy": -14.245110511779785,
        "relative_population": 0.9934629656043965
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "NC(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])[O-]",
        "std_free_energy": -7.3567047119140625,
        "relative_population": 1.0
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "[NH3+]C(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])[O-]",
        "std_free_energy": -14.69460391998291,
        "relative_population": 0.9973432056931825
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+]C(c1ccccc1)(P(=O)([O-])[O-])P(=O)(O)O",
        "std_free_energy": -10.675080299377441,
        "relative_population": 0.11776566600737003
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+]C(c1ccccc1)(P(=O)([O-])O)P(=O)([O-])O",
        "std_free_energy": -12.670534133911133,
        "relative_population": 0.8662301221511285
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.17,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.29,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]