[
  {
    "molid": "mol8847",
    "smiles": "CCOC(=O)c1cccc(N(C)N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cccc(N(C)N)c1",
        "std_free_energy": -5.387364387512207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cccc([NH+](C)N)c1",
        "std_free_energy": -0.5298924446105957,
        "relative_population": 0.1601161805935533
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1cccc(N(C)[NH3+])c1",
        "std_free_energy": -2.187256336212158,
        "relative_population": 0.8398838194064466
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]