[
  {
    "molid": "mol30043",
    "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": -2.0761032104492188,
        "relative_population": 1.0
      },
      {
        "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]3C[C@H](F)CN32)cc1",
        "std_free_energy": -9.845701217651367,
        "relative_population": 0.9531239646063999
      },
      {
        "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]3C[C@H](F)C[NH+]32)cc1",
        "std_free_energy": -7.841708183288574,
        "relative_population": 0.9998790049546968
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.27,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]