[
  {
    "molid": "mol15028",
    "smiles": "C[n+]1nc(-c2ccccc2)ccc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1nc(-c2ccccc2)ccc1NCCN1CCOCC1",
        "std_free_energy": -6.664684295654297,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[n+]1nc(-c2ccccc2)ccc1NCC[NH+]1CCOCC1",
        "std_free_energy": -4.099480628967285,
        "relative_population": 0.9890292326185387
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.31,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.3099999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]