[
  {
    "molid": "mol3347",
    "smiles": "CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@](C)(CN(C)C)OC(=O)c1ccc(N)cc1",
        "std_free_energy": -5.32586669921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc(N)cc1",
        "std_free_energy": -7.56958532333374,
        "relative_population": 0.9893509159400541
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 1.6459858417510986,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.90999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.07000017166138,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]