[
  {
    "molid": "mol31665",
    "smiles": "CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1",
        "std_free_energy": -6.268045425415039,
        "relative_population": 1.0
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[NH+]1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1",
        "std_free_energy": -6.906096458435059,
        "relative_population": 0.9623887473303658
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]