[
  {
    "molid": "mol25702",
    "smiles": "Nc1nccnc1CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nccnc1CO",
        "std_free_energy": -10.50938892364502,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]ccnc1CO",
        "std_free_energy": -1.5445338487625122,
        "relative_population": 0.22514747058488205
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc[nH+]c1CO",
        "std_free_energy": -1.4545280933380127,
        "relative_population": 0.20576811036622855
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nccnc1C[OH2+]",
        "std_free_energy": -1.4727526903152466,
        "relative_population": 0.2095525312767618
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nccnc1CO",
        "std_free_energy": -2.0125811100006104,
        "relative_population": 0.35953188777212775
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]