[
  {
    "molid": "mol553",
    "smiles": "O=C(O)[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@H](c1ccccc1)[NH+]1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -10.440963745117188,
        "relative_population": 0.42400812963397894
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])[C@H](c1ccccc1)N1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -10.747279167175293,
        "relative_population": 0.5759771851352835
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C([O-])[C@H](c1ccccc1)[NH+]1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -12.226346969604492,
        "relative_population": 0.999594579819298
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)[C@H](c1ccccc1)[NH+]1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -1.037190318107605,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -4.888679027557373,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]