[
  {
    "molid": "mol106",
    "smiles": "C=CCOc1ccccc1OCC(O)CNC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCOc1ccccc1OC[C@@H](O)CNC(C)C",
        "std_free_energy": -2.390341281890869,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)C",
        "std_free_energy": -9.247465133666992,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.56999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]