[
  {
    "molid": "mol16279",
    "smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1",
        "std_free_energy": -2.514157772064209,
        "relative_population": 0.9862107973237557
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1",
        "std_free_energy": -10.889362335205078,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]