[
  {
    "molid": "mol16792",
    "smiles": "N=c1ncccn1CCCCCCCCCCCCn1cccnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=c1ncccn1CCCCCCCCCCCCn1cccnc1=N",
        "std_free_energy": 0.7021933197975159,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=c1ncccn1CCCCCCCCCCCCn1cccnc1=[NH2+]",
        "std_free_energy": -8.843632698059082,
        "relative_population": 0.697194530583761
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=c1ncccn1CCCCCCCCCCCCn1ccc[nH+]c1=N",
        "std_free_energy": -8.009658813476562,
        "relative_population": 0.3028054694162391
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]