[
  {
    "molid": "mol15956",
    "smiles": "CNCCCNC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCCCNC",
        "std_free_energy": 1.836891770362854,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCCC[NH2+]C",
        "std_free_energy": -8.10004711151123,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CCC[NH2+]C",
        "std_free_energy": -12.672415733337402,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.6999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.68000030517578,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]