[
  {
    "molid": "mol9496",
    "smiles": "O=P(O)(O)Oc1cccnc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=P([O-])(O)Oc1ccc[nH+]c1",
        "std_free_energy": -6.000393867492676,
        "relative_population": 0.9812653112321589
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])(O)Oc1cccnc1",
        "std_free_energy": -13.553085327148438,
        "relative_population": 0.9368103631629923
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])([O-])Oc1ccc[nH+]c1",
        "std_free_energy": -10.856744766235352,
        "relative_population": 0.06318963683700775
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])([O-])Oc1cccnc1",
        "std_free_energy": -12.857656478881836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.64,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]