[
  {
    "molid": "mol20869",
    "smiles": "N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
        "std_free_energy": -7.163876533508301,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[n-]ccc23)cn1",
        "std_free_energy": 4.711373805999756,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]