[
  {
    "molid": "mol6137",
    "smiles": "CCC(C)NC(O)c1ccc(OC)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](C)N[C@H](O)c1ccc(OC)c(OC)c1",
        "std_free_energy": -3.7917704582214355,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](C)[NH2+][C@H](O)c1ccc(OC)c(OC)c1",
        "std_free_energy": -8.823883056640625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]