[
  {
    "molid": "mol8284",
    "smiles": "Cn1cnc2nc(O)nc(O)c21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cnc2nc(O)nc(O)c21",
        "std_free_energy": -6.3175835609436035,
        "relative_population": 0.9999968647136059
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc2[nH+]c(O)nc(O)c21",
        "std_free_energy": 8.218697547912598,
        "relative_population": 0.13561987833849365
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2nc(O)nc(O)c21",
        "std_free_energy": 6.483776092529297,
        "relative_population": 0.7687589148160394
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc2nc(O)[nH+]c(O)c21",
        "std_free_energy": 8.569819450378418,
        "relative_population": 0.09546255322021865
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c[nH+]c2nc(O)[nH+]c(O)c21",
        "std_free_energy": 19.991104125976562,
        "relative_population": 0.32447909374648737
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1c[nH+]c2[nH+]c(O)nc(O)c21",
        "std_free_energy": 19.514238357543945,
        "relative_population": 0.5227413946343964
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1cnc2[nH+]c(O)[nH+]c(O)c21",
        "std_free_energy": 20.74432945251465,
        "relative_population": 0.1527795116191162
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc2nc(O)nc([O-])c21",
        "std_free_energy": -3.1910808086395264,
        "relative_population": 0.6063532713393344
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1cnc2nc([O-])nc(O)c21",
        "std_free_energy": -2.759009838104248,
        "relative_population": 0.3936222927610694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.4499998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.57,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]