[
  {
    "molid": "mol6131",
    "smiles": "CCCCOc1ccc(C(O)NC(C)CC)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCOc1ccc([C@H](O)N[C@@H](C)CC)cc1OC",
        "std_free_energy": -3.703341007232666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCOc1ccc([C@H](O)[NH2+][C@@H](C)CC)cc1OC",
        "std_free_energy": -8.201337814331055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]