[
  {
    "molid": "mol3499",
    "smiles": "c1ccc(CCC(NCc2ccccc2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CC[C@H](NCc2ccccc2)c2ccccc2)cc1",
        "std_free_energy": -3.4924538135528564,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CC[C@H]([NH2+]Cc2ccccc2)c2ccccc2)cc1",
        "std_free_energy": -8.036296844482422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]