[
  {
    "molid": "mol9912",
    "smiles": "O=P(O)(O)OCc1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P([O-])(O)OCc1cc[nH+]cc1",
        "std_free_energy": -7.177806854248047,
        "relative_population": 0.9958375761629572
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])(O)OCc1ccncc1",
        "std_free_energy": -12.262399673461914,
        "relative_population": 0.49538291703644527
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])([O-])OCc1cc[nH+]cc1",
        "std_free_energy": -12.280868530273438,
        "relative_population": 0.5046170829635547
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])([O-])OCc1ccncc1",
        "std_free_energy": -11.201410293579102,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]