[
  {
    "molid": "mol3517",
    "smiles": "c1ccc2c(c1)CCC2NC1CCc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(c1)CC[C@@H]2N[C@@H]1CCc2ccccc21",
        "std_free_energy": -3.699341297149658,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)CC[C@@H]2[NH2+][C@@H]1CCc2ccccc21",
        "std_free_energy": -7.315395355224609,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]