[
  {
    "molid": "mol8059",
    "smiles": "CC1=Nc2c(O)nc(N)nc2NC1(C)C",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC1=Nc2c(O)nc(N)nc2NC1(C)C",
        "std_free_energy": -7.296424388885498,
        "relative_population": 0.9996823441670557
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(O)nc(N)nc2NC1(C)C",
        "std_free_energy": 0.6905284523963928,
        "relative_population": 0.08061435236136164
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc([NH3+])nc2NC1(C)C",
        "std_free_energy": -0.17006994783878326,
        "relative_population": 0.19061870100259115
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(N)nc2[NH2+]C1(C)C",
        "std_free_energy": -1.18342924118042,
        "relative_population": 0.5251239848014844
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(N)[nH+]c2O)NC1(C)C",
        "std_free_energy": 0.6401978731155396,
        "relative_population": 0.0847755590021617
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(N)[nH+]c2NC1(C)C",
        "std_free_energy": 0.30296143889427185,
        "relative_population": 0.11877651665821015
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c([O-])nc(N)nc2NC1(C)C",
        "std_free_energy": 1.6220157146453857,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]