[
  {
    "molid": "mol3968",
    "smiles": "Cc1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc([C@@H](c2ccccc2)N2CCN(C)CC2)cc1",
        "std_free_energy": -5.636119842529297,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([C@@H](c2ccccc2)N2CC[NH+](C)CC2)cc1",
        "std_free_energy": -8.40023422241211,
        "relative_population": 0.6587809596001694
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(C)CC2)cc1",
        "std_free_energy": -7.742367744445801,
        "relative_population": 0.34121904039983075
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]