[
  {
    "molid": "mol4714",
    "smiles": "Cn1c(N)nc(=O)c2nccnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc(=O)c2nccnc21",
        "std_free_energy": -6.9524383544921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc(=O)c2nccnc21",
        "std_free_energy": -0.9539116024971008,
        "relative_population": 0.19098941908258787
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)nc(=O)c2ncc[nH+]c21",
        "std_free_energy": -1.6989820003509521,
        "relative_population": 0.4023363486169933
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c(=O)c2nccnc21",
        "std_free_energy": -1.1497215032577515,
        "relative_population": 0.23229960277269607
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(N)nc(=O)c2[nH+]ccnc21",
        "std_free_energy": -0.8628996014595032,
        "relative_population": 0.17437462952772267
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]