[
  {
    "molid": "mol16777",
    "smiles": "c1c[nH]c(CCCCCCCCCCCCc2ncc[nH]2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1c[nH]c(CCCCCCCCCCCCc2ncc[nH]2)n1",
        "std_free_energy": -3.9886064529418945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH]c(CCCCCCCCCCCCc2[nH]cc[nH+]2)n1",
        "std_free_energy": -6.873357772827148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]