[
  {
    "molid": "mol1133",
    "smiles": "CC(C)N[C@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N[C@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -2.7278213500976562,
        "relative_population": 0.1141519704925193
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[NH2+][C@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": -4.111715316772461,
        "relative_population": 0.4555131573576935
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)[NH2+][C@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": -4.054854393005371,
        "relative_population": 0.43033487214978733
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+][C@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -9.645773887634277,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]