[
  {
    "molid": "mol3436",
    "smiles": "CCC(OC(=O)c1ccccc1)C(N(C)C)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](OC(=O)c1ccccc1)C(N(C)C)N(C)C",
        "std_free_energy": -4.761294364929199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H](OC(=O)c1ccccc1)C(N(C)C)[NH+](C)C",
        "std_free_energy": -6.687356948852539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]