[
  {
    "molid": "mol4762",
    "smiles": "Oc1ncnc2c1NCC=N2",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ncnc2c1NCC=N2",
        "std_free_energy": -7.248219966888428,
        "relative_population": 0.9999955871496657
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ncnc2c1[NH2+]CC=N2",
        "std_free_energy": 3.4031739234924316,
        "relative_population": 0.14876925745198485
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1[nH+]cnc2c1NCC=N2",
        "std_free_energy": 3.345986843109131,
        "relative_population": 0.1575249058730973
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1nc[nH+]c2c1NCC=N2",
        "std_free_energy": 2.7589287757873535,
        "relative_population": 0.28333831573634266
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Oc1ncnc2c1NCC=[NH+]2",
        "std_free_energy": 2.388678550720215,
        "relative_population": 0.4103013421888634
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncnc2c1NCC=N2",
        "std_free_energy": -1.0978899002075195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]