[
  {
    "molid": "mol17300",
    "smiles": "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N",
        "std_free_energy": -5.347286224365234,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1[NH3+]",
        "std_free_energy": -7.829847812652588,
        "relative_population": 0.8347920723046652
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N",
        "std_free_energy": -5.810651779174805,
        "relative_population": 0.11082879743143227
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]