[
  {
    "molid": "mol30107",
    "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12",
        "std_free_energy": -7.580286502838135,
        "relative_population": 0.8909087198517373
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12",
        "std_free_energy": -5.461669445037842,
        "relative_population": 0.1070852148067749
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12",
        "std_free_energy": 0.08169181644916534,
        "relative_population": 0.9553597551000289
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12",
        "std_free_energy": -11.68183422088623,
        "relative_population": 0.9488078501762777
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12",
        "std_free_energy": -9.244853973388672,
        "relative_population": 0.9999759462173304
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.06,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]