[
  {
    "molid": "mol20886",
    "smiles": "Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1N[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)[O-])c4C)[nH+]3)c21",
        "std_free_energy": -3.8141043186187744,
        "relative_population": 0.14392561569799459
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1N[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21",
        "std_free_energy": -5.471041679382324,
        "relative_population": 0.7546348344187908
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1[NH2+][C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)[O-])c4C)n3)c21",
        "std_free_energy": -3.459602117538452,
        "relative_population": 0.10096706831447236
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1N[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)[O-])c4C)n3)c21",
        "std_free_energy": -10.144036293029785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]