[
  {
    "molid": "mol4758",
    "smiles": "CN1c2cncnc2N=C(O)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1c2cncnc2N=C(O)[C@H]1O",
        "std_free_energy": -6.185723781585693,
        "relative_population": 0.9809945066815334
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1c2cnc[nH+]c2N=C(O)[C@H]1O",
        "std_free_energy": 3.3805134296417236,
        "relative_population": 0.29689931699156774
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1c2c[nH+]cnc2N=C(O)[C@H]1O",
        "std_free_energy": 2.8650741577148438,
        "relative_population": 0.49712045117784176
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1c2cncnc2[NH+]=C(O)[C@H]1O",
        "std_free_energy": 3.9785454273223877,
        "relative_population": 0.16326278550007814
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1c2cncnc2N=C([O-])[C@H]1O",
        "std_free_energy": -4.588220119476318,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CN1c2cncnc2N=C([O-])[C-]1O",
        "std_free_energy": 6.410426139831543,
        "relative_population": 0.27017980958394
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN1c2cncnc2N=C(O)[C-]1[O-]",
        "std_free_energy": 5.467996597290039,
        "relative_population": 0.6933377410619767
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.91000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.36,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.33,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]