[
  {
    "molid": "mol30042",
    "smiles": "N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](F)CN32)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1",
        "std_free_energy": -1.980649709701538,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1",
        "std_free_energy": -6.702791213989258,
        "relative_population": 0.05075812600673853
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1",
        "std_free_energy": -9.626789093017578,
        "relative_population": 0.944891024157313
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1",
        "std_free_energy": -8.432419776916504,
        "relative_population": 0.9999208838204653
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]