[
  {
    "molid": "mol11115",
    "smiles": "O=P(O)(O)Oc1cccc2cccnc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=P([O-])(O)Oc1cccc2ccc[nH+]c12",
        "std_free_energy": -6.1535444259643555,
        "relative_population": 0.9545082445768969
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])([O-])Oc1cccc2ccc[nH+]c12",
        "std_free_energy": -11.750920295715332,
        "relative_population": 0.2765643892765024
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])(O)Oc1cccc2cccnc12",
        "std_free_energy": -12.712488174438477,
        "relative_population": 0.7234356107234976
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])([O-])Oc1cccc2cccnc12",
        "std_free_energy": -10.389225006103516,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]