[
  {
    "molid": "mol30055",
    "smiles": "CO[C@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1",
        "std_free_energy": -1.9650232791900635,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1",
        "std_free_energy": -7.146629333496094,
        "relative_population": 0.07530212193097323
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1",
        "std_free_energy": -9.650128364562988,
        "relative_population": 0.9205831658660087
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1",
        "std_free_energy": -8.357293128967285,
        "relative_population": 0.9998351101990937
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]