[
  {
    "molid": "mol6185",
    "smiles": "Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1",
        "std_free_energy": -4.292532444000244,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c(C(=O)NCC[NH+](C)C)c(C)c1",
        "std_free_energy": -8.393356323242188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.946,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]