[
  {
    "molid": "mol4888",
    "smiles": "Cn1c(O)nc2ncncc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(O)nc2ncncc21",
        "std_free_energy": -6.947427749633789,
        "relative_population": 0.9999941545444017
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(O)[nH+]c2ncncc21",
        "std_free_energy": 5.091211795806885,
        "relative_population": 0.0794375562192334
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(O)nc2nc[nH+]cc21",
        "std_free_energy": 3.2568001747131348,
        "relative_population": 0.49739420352836866
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(O)nc2[nH+]cncc21",
        "std_free_energy": 3.418459415435791,
        "relative_population": 0.4231486928582192
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c([O-])nc2ncncc21",
        "std_free_energy": -2.9030168056488037,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]