[
  {
    "molid": "mol4730",
    "smiles": "Nc1ncc2ncc(O)nc2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ncc2ncc(O)nc2n1",
        "std_free_energy": -5.835007667541504,
        "relative_population": 0.9850881092724566
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc2ncc(O)[nH+]c2n1",
        "std_free_energy": 1.790956974029541,
        "relative_population": 0.07351415368724175
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc2ncc(O)nc2[nH+]1",
        "std_free_energy": 0.4425046145915985,
        "relative_population": 0.28313683998413186
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1ncc2[nH+]cc(O)nc2n1",
        "std_free_energy": 1.6497536897659302,
        "relative_population": 0.08466321748183575
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Nc1nc2nc(O)cnc2c[nH+]1",
        "std_free_energy": 0.4241665005683899,
        "relative_population": 0.28837693552779076
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "[NH3+]c1ncc2ncc(O)nc2n1",
        "std_free_energy": 0.4895741045475006,
        "relative_population": 0.27011851964620665
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncc2ncc([O-])nc2n1",
        "std_free_energy": -3.620492696762085,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]