[
  {
    "molid": "mol4763",
    "smiles": "OC1=Nc2ncncc2NC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "OC1=Nc2ncncc2NC1",
        "std_free_energy": -6.5732197761535645,
        "relative_population": 0.9999356204536052
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC1=Nc2ncncc2[NH2+]C1",
        "std_free_energy": 5.047149181365967,
        "relative_population": 0.05852140468618668
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OC1=Nc2nc[nH+]cc2NC1",
        "std_free_energy": 3.1053314208984375,
        "relative_population": 0.40797681216277204
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "OC1=Nc2[nH+]cncc2NC1",
        "std_free_energy": 3.239924907684326,
        "relative_population": 0.35660076584917444
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "OC1=[NH+]c2ncncc2NC1",
        "std_free_energy": 3.9433560371398926,
        "relative_population": 0.17647614714977156
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]C1=Nc2ncncc2NC1",
        "std_free_energy": -3.1594583988189697,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.35999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]