[
  {
    "molid": "mol36290",
    "smiles": "O=C1NCCNCCCNCCNC(=O)C1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NCCNCCCNCCNC(=O)C1F",
        "std_free_energy": -1.9405183792114258,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1NCCNCCC[NH2+]CCNC(=O)C1F",
        "std_free_energy": -8.163025856018066,
        "relative_population": 0.9998173691507665
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1NCC[NH2+]CCC[NH2+]CCNC(=O)C1F",
        "std_free_energy": -8.380821228027344,
        "relative_population": 0.999980456156497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.65000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]