[
  {
    "molid": "mol6773",
    "smiles": "Nc1nc(Cl)cnc1C=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(Cl)cnc1C=O",
        "std_free_energy": -8.039393424987793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(Cl)c[nH+]c1C=O",
        "std_free_energy": 5.602254867553711,
        "relative_population": 0.3278465677163173
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c(Cl)cnc1C=O",
        "std_free_energy": 5.2423529624938965,
        "relative_population": 0.4698660352290806
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(Cl)cnc1C=O",
        "std_free_energy": 6.085111141204834,
        "relative_population": 0.20228739705460194
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -1.63999998569489,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]