[
  {
    "molid": "mol7538",
    "smiles": "CNc1ncnc(NC)c1NC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc(NC)c1NC",
        "std_free_energy": -5.5553693771362305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncnc(NC)c1[NH2+]C",
        "std_free_energy": -3.4613537788391113,
        "relative_population": 0.2697730137625848
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c(NC)c1NC",
        "std_free_energy": -3.7437238693237305,
        "relative_population": 0.35779171168130747
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc([NH2+]C)c1NC",
        "std_free_energy": -3.7838361263275146,
        "relative_population": 0.37243527455610775
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]