[
  {
    "molid": "mol7953",
    "smiles": "CN(C)c1nc2c(o1)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc2c(o1)CCCC2",
        "std_free_energy": -4.831149101257324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c2c(o1)CCCC2",
        "std_free_energy": -3.6250619888305664,
        "relative_population": 0.5698335994446951
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc2c(o1)CCCC2",
        "std_free_energy": -3.3438897132873535,
        "relative_population": 0.43016640055530486
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]