[
  {
    "molid": "mol24406",
    "smiles": "CNCC(O)c1ccc(O)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]C[C@@H](O)c1ccc([O-])c(OC)c1",
        "std_free_energy": -3.2040131092071533,
        "relative_population": 0.43418586965065653
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNC[C@@H](O)c1ccc(O)c(OC)c1",
        "std_free_energy": -3.468806028366089,
        "relative_population": 0.5658141303493435
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]C[C@@H](O)c1ccc(O)c(OC)c1",
        "std_free_energy": -9.31379508972168,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC[C@@H](O)c1ccc([O-])c(OC)c1",
        "std_free_energy": 3.798997402191162,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]