[
  {
    "molid": "mol16260",
    "smiles": "NCC1C2c3ccccc3C(c3ccccc32)C1CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1CN",
        "std_free_energy": 0.14260128140449524,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C[NH3+]",
        "std_free_energy": -7.3550705909729,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]