[
  {
    "molid": "mol28003",
    "smiles": "CNC(=N)CCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=N)CCN",
        "std_free_energy": 0.7609468102455139,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=N)CC[NH3+]",
        "std_free_energy": -8.021580696105957,
        "relative_population": 0.237772052116365
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=[NH2+])CCN",
        "std_free_energy": -9.186513900756836,
        "relative_population": 0.762227947883635
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CNC(=[NH2+])CC[NH3+]",
        "std_free_energy": -12.829751968383789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.53000020980835,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.53,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]