[
  {
    "molid": "mol4824",
    "smiles": "COc1ncnc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncnc2nccnc12",
        "std_free_energy": -8.784053802490234,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ncnc2[nH+]ccnc12",
        "std_free_energy": 5.376065731048584,
        "relative_population": 0.2210435121038095
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH+]cnc2nccnc12",
        "std_free_energy": 5.386660575866699,
        "relative_population": 0.21871395284562375
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc[nH+]c2nccnc12",
        "std_free_energy": 4.711675643920898,
        "relative_population": 0.4295549430875907
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ncnc2ncc[nH+]c12",
        "std_free_energy": 5.901615619659424,
        "relative_population": 0.1306875919629762
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]