[
  {
    "molid": "mol4771",
    "smiles": "Cc1cnc2c(n1)N=CNC2O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(n1)N=CN[C@@H]2O",
        "std_free_energy": -7.964885234832764,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2c([nH+]1)N=CN[C@@H]2O",
        "std_free_energy": 0.02204715460538864,
        "relative_population": 0.22751522893515147
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(n1)N=CN[C@@H]2O",
        "std_free_energy": -0.7319533228874207,
        "relative_population": 0.48358043165590375
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2c(n1)[NH+]=CN[C@@H]2O",
        "std_free_energy": -0.2168312966823578,
        "relative_population": 0.28890433940894483
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc2c(n1)N=C[N-][C@@H]2O",
        "std_free_energy": -0.5540072917938232,
        "relative_population": 0.9743987683092714
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]