[
  {
    "molid": "mol1137",
    "smiles": "CCCNC[C@H](O)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[NH2+]C[C@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.8634490966796875,
        "relative_population": 0.38111983247835735
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCNC[C@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -3.2949445247650146,
        "relative_population": 0.21585551562071448
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCC[NH2+]C[C@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": -3.919332981109619,
        "relative_population": 0.40302465190092823
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH2+]C[C@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -9.62108039855957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]