[
  {
    "molid": "mol8861",
    "smiles": "COc1ccc(N(C)N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(N(C)N)cc1",
        "std_free_energy": -4.130207061767578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(N(C)[NH3+])cc1",
        "std_free_energy": -2.5164074897766113,
        "relative_population": 0.43945431806132734
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([NH+](C)N)cc1",
        "std_free_energy": -2.759784460067749,
        "relative_population": 0.5605456819386726
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]