[
  {
    "molid": "mol13750",
    "smiles": "Cc1ccc2c(c1)C(CCN)CN2",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(c1)[C@@H](CC[NH3+])CN2",
        "std_free_energy": -9.145400047302246,
        "relative_population": 0.9805031568221454
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc2c(c1)[C@@H](CC[NH3+])C[NH2+]2",
        "std_free_energy": -3.527141571044922,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0999999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]