[
  {
    "molid": "mol10806",
    "smiles": "O=P(O)(O)OCCCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P([O-])(O)OCCCc1cccc[nH+]1",
        "std_free_energy": -7.619688034057617,
        "relative_population": 0.9936610121861532
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])(O)OCCCc1ccccn1",
        "std_free_energy": -11.269538879394531,
        "relative_population": 0.33358059230440423
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])([O-])OCCCc1cccc[nH+]1",
        "std_free_energy": -11.961573600769043,
        "relative_population": 0.6664194076955957
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])([O-])OCCCc1ccccn1",
        "std_free_energy": -8.99686050415039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]