[
  {
    "molid": "mol398",
    "smiles": "Cc1ccc(C)c(N2CCN(C3CCCCCC3)CC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C)c(N2CCN(C3CCCCCC3)CC2)c1",
        "std_free_energy": -4.227694988250732,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(C)c(N2CC[NH+](C3CCCCCC3)CC2)c1",
        "std_free_energy": -8.519444465637207,
        "relative_population": 0.9936921961940486
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.539,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AvLiLuMoVe"
      }
    ]
  }
]