[
  {
    "molid": "mol30058",
    "smiles": "COc1ccc2c(c1)OC(O)C(=O)N2OC1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@@]1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1",
        "std_free_energy": -5.364009857177734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@@]1(Cl)N=C(NC(C)C)[NH+]=C(NC2CC2)N1",
        "std_free_energy": -0.5619825720787048,
        "relative_population": 0.6822795450646169
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@]1(Cl)NC(NC2CC2)=NC(NC(C)C)=[NH+]1",
        "std_free_energy": 0.32341840863227844,
        "relative_population": 0.281473550290769
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]