[
  {
    "molid": "mol15392",
    "smiles": "COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CC[NH+](C)CC1",
        "std_free_energy": -7.009585380554199,
        "relative_population": 0.9885352758505542
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CC[NH+](C)CC1",
        "std_free_energy": -5.695231914520264,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CCN(C)CC1",
        "std_free_energy": -1.0348131656646729,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]