[
  {
    "molid": "mol16322",
    "smiles": "CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C",
        "std_free_energy": -4.1125102043151855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(CC)Nc1cc(C)[nH+]c(Oc2c(C)cc(C)cc2C)c1C",
        "std_free_energy": -5.5797576904296875,
        "relative_population": 0.2877955722626787
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(CC)[NH2+]c1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C",
        "std_free_energy": -6.485872268676758,
        "relative_population": 0.7122044277373213
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]