[
  {
    "molid": "mol30054",
    "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": -1.8765201568603516,
        "relative_population": 1.0
      },
      {
        "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": -9.512517929077148,
        "relative_population": 0.927235799113155
      },
      {
        "id": "1_4",
        "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": -6.919633865356445,
        "relative_population": 0.06936093671327588
      },
      {
        "id": "2_3",
        "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": -7.917388916015625,
        "relative_population": 0.9997726233141696
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]