[
  {
    "molid": "mol4795",
    "smiles": "Oc1nc2cncnc2nc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1nc2cncnc2nc1O",
        "std_free_energy": -5.551268100738525,
        "relative_population": 0.9999394434195586
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1nc2cnc[nH+]c2nc1O",
        "std_free_energy": 4.942681312561035,
        "relative_population": 0.44051477346463047
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1nc2c[nH+]cnc2nc1O",
        "std_free_energy": 4.890235424041748,
        "relative_population": 0.4642345272904871
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Oc1nc2ncncc2[nH+]c1O",
        "std_free_energy": 6.935534954071045,
        "relative_population": 0.06004476343132441
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nc2ncncc2nc1O",
        "std_free_energy": -4.671875953674316,
        "relative_population": 0.5369201260692497
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1nc2cncnc2nc1O",
        "std_free_energy": -4.523900032043457,
        "relative_population": 0.463067772743261
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1nc2cncnc2nc1[O-]",
        "std_free_energy": 5.803524017333984,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.86999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]