[
  {
    "molid": "mol130",
    "smiles": "CNCC[C@@H](Oc1ccccc1C)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCC[C@@H](Oc1ccccc1C)c1ccccc1",
        "std_free_energy": -1.9522331953048706,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CC[C@@H](Oc1ccccc1C)c1ccccc1",
        "std_free_energy": -8.64974594116211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]