[
  {
    "molid": "mol31834",
    "smiles": "CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1",
        "std_free_energy": -2.374988079071045,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@H](O)COc1ccc(CC(N)=O)cc1",
        "std_free_energy": -9.410558700561523,
        "relative_population": 0.99567143797895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.60000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]