[
  {
    "molid": "mol319",
    "smiles": "CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1",
        "std_free_energy": -7.138613700866699,
        "relative_population": 0.056990517473837224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1",
        "std_free_energy": -9.944805145263672,
        "relative_population": 0.9430094825261628
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[NH+]2C1",
        "std_free_energy": -8.390581130981445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]