[
  {
    "molid": "mol38322",
    "smiles": "CCCCOc1c2cc(CN)cc1Cc1cc(CN)cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)C2",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCOc1c2cc(CN)cc1Cc1cc(CN)cc(c1OCCCC)Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)C2",
        "std_free_energy": -6.9238057136535645,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCOc1c2cc(CN)cc1Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)C2",
        "std_free_energy": -8.726703643798828,
        "relative_population": 0.5458597853658329
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCCCOc1c2cc(CN)cc1Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)Cc1cc(C[NH3+])cc(c1OCCCC)C2",
        "std_free_energy": -8.542747497558594,
        "relative_population": 0.45414021463416715
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]