[
  {
    "molid": "mol8090",
    "smiles": "Cc1nc2c(N)ncnc2nc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nc2c(N)ncnc2nc1O",
        "std_free_energy": -6.440358638763428,
        "relative_population": 0.9996632281347104
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(N)nc[nH+]c2nc1O",
        "std_free_energy": 1.2481248378753662,
        "relative_population": 0.22095309258662976
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c([NH3+])ncnc2nc1O",
        "std_free_energy": 1.2671529054641724,
        "relative_population": 0.21678852965302423
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1nc2c(N)[nH+]cnc2nc1O",
        "std_free_energy": 0.8690678477287292,
        "relative_population": 0.3227917628950167
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(N)ncnc2nc1O",
        "std_free_energy": 1.6218384504318237,
        "relative_population": 0.15205416646584982
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "Cc1nc2c(N)ncnc2[nH+]c1O",
        "std_free_energy": 2.176474094390869,
        "relative_population": 0.08732188962986492
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(N)ncnc2nc1[O-]",
        "std_free_energy": -2.8259897232055664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]