[
  {
    "molid": "mol16791",
    "smiles": "N=c1ncc(-c2ccccc2)cn1CCCCCCCCCCCCn1cc(-c2ccccc2)cnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=c1ncc(-c2ccccc2)cn1CCCCCCCCCCCCn1cc(-c2ccccc2)cnc1=N",
        "std_free_energy": 0.2998962998390198,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=c1ncc(-c2ccccc2)cn1CCCCCCCCCCCCn1cc(-c2ccccc2)c[nH+]c1=N",
        "std_free_energy": -8.106225967407227,
        "relative_population": 0.3109642513774542
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=c1ncc(-c2ccccc2)cn1CCCCCCCCCCCCn1cc(-c2ccccc2)cnc1=[NH2+]",
        "std_free_energy": -8.901841163635254,
        "relative_population": 0.6890357486225458
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]