[
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    "molid": "mol2287",
    "smiles": "O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@H](Cc1ccccc1)[NH+]1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -10.493768692016602,
        "relative_population": 0.5578755552386213
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])[C@H](Cc1ccccc1)N1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -10.261168479919434,
        "relative_population": 0.44209982550043303
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C([O-])[C@H](Cc1ccccc1)[NH+]1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -12.067569732666016,
        "relative_population": 0.9995192124306171
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)[C@H](Cc1ccccc1)[NH+]1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -1.8125391006469727,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -4.469433784484863,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]