[
  {
    "molid": "mol30035",
    "smiles": "N=C(N)c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3[C@@H](O)CC[N@]23)cc1",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1",
        "std_free_energy": -9.802530288696289,
        "relative_population": 0.8786720576488273
      },
      {
        "id": "1_5",
        "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]3[C@@H](O)CC[NH+]32)cc1",
        "std_free_energy": -7.794489860534668,
        "relative_population": 0.11796303517803321
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1",
        "std_free_energy": -8.881634712219238,
        "relative_population": 0.9987582485273023
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]