[
  {
    "molid": "mol19055",
    "smiles": "CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CCOC(=O)c1nc2cc(O)c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1",
        "std_free_energy": -3.9600911140441895,
        "relative_population": 0.4915121201254554
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "CCOC(=O)c1nc2cc([O-])c(O)cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1",
        "std_free_energy": -3.9933204650878906,
        "relative_population": 0.5081191410916408
      },
      {
        "id": "-2_29",
        "charge": -2,
        "smiles": "CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1",
        "std_free_energy": -11.096412658691406,
        "relative_population": 0.994082521292361
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]