[
  {
    "molid": "mol16789",
    "smiles": "N=c1sc(-c2cccs2)nn1CCCCCCCCCCCCn1nc(-c2cccs2)sc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=c1sc(-c2cccs2)nn1CCCCCCCCCCCCn1nc(-c2cccs2)sc1=N",
        "std_free_energy": -4.921666145324707,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=c1sc(-c2cccs2)nn1CCCCCCCCCCCCn1nc(-c2cccs2)sc1=[NH2+]",
        "std_free_energy": -4.906242370605469,
        "relative_population": 0.8146881893656153
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=c1sc(-c2cccs2)nn1CCCCCCCCCCCCn1[nH+]c(-c2cccs2)sc1=N",
        "std_free_energy": -3.4254767894744873,
        "relative_population": 0.18531181063438476
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]