[
  {
    "molid": "mol14053",
    "smiles": "C=CCNCCCNCC=C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCNCCCNCC=C",
        "std_free_energy": 0.30932825803756714,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCNCCC[NH2+]CC=C",
        "std_free_energy": -8.10583209991455,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=CC[NH2+]CCC[NH2+]CC=C",
        "std_free_energy": -11.730350494384766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.18000030517578,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]